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 1wbl_1_D DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.632 176.600 0.053 0.000 0.988 1 K CA 0.000 56.316 56.287 0.048 0.000 0.838 1 K CB 0.000 32.531 32.500 0.052 0.000 1.064 2 T N 1.221 115.805 114.554 0.049 0.000 2.928 2 T HA 0.665 5.015 4.350 0.000 0.000 0.296 2 T C -0.954 173.781 174.700 0.060 0.000 1.000 2 T CA -0.421 61.706 62.100 0.046 0.000 0.989 2 T CB 0.646 69.526 68.868 0.020 0.000 1.005 2 T HN 0.784 nan 8.240 nan 0.000 0.442 3 I N 3.097 123.717 120.570 0.083 0.000 2.569 3 I HA 0.782 4.952 4.170 0.000 0.000 0.296 3 I C -0.902 175.272 176.117 0.094 0.000 1.028 3 I CA -0.326 61.051 61.300 0.127 0.000 1.082 3 I CB 1.347 39.476 38.000 0.215 0.000 1.264 3 I HN 0.803 nan 8.210 nan 0.000 0.429 4 S N 6.310 122.058 115.700 0.081 0.000 2.542 4 S HA 0.686 5.156 4.470 0.000 0.000 0.276 4 S C -1.005 173.578 174.600 -0.028 0.000 1.148 4 S CA -0.759 57.409 58.200 -0.054 0.000 0.886 4 S CB 1.347 64.479 63.200 -0.114 0.000 1.109 4 S HN 0.683 nan 8.310 nan 0.000 0.458 5 F N -0.300 119.481 119.950 -0.282 0.000 2.626 5 F HA 0.876 5.403 4.527 -0.000 0.000 0.311 5 F C -0.923 174.570 175.800 -0.511 0.000 1.088 5 F CA -0.977 56.749 58.000 -0.457 0.000 0.949 5 F CB 1.439 40.006 39.000 -0.722 0.000 1.322 5 F HN 0.721 nan 8.300 nan 0.000 0.461 6 N N 0.390 118.869 118.700 -0.369 0.000 2.287 6 N HA 0.643 5.383 4.740 0.000 0.000 0.289 6 N C -2.276 172.989 175.510 -0.409 0.000 1.066 6 N CA -0.492 52.359 53.050 -0.331 0.000 0.841 6 N CB 1.694 40.069 38.487 -0.187 0.000 1.599 6 N HN 0.573 nan 8.380 nan 0.000 0.476 7 F N 1.889 121.874 119.950 0.058 0.000 2.513 7 F HA 0.388 4.915 4.527 -0.000 0.000 0.358 7 F C 0.965 176.668 175.800 -0.161 0.000 1.118 7 F CA -0.741 57.230 58.000 -0.049 0.000 1.037 7 F CB 1.213 40.207 39.000 -0.009 0.000 1.276 7 F HN 0.550 nan 8.300 nan 0.000 0.446 8 N N 1.457 120.160 118.700 0.005 0.000 2.459 8 N HA -0.060 4.680 4.740 0.000 0.000 0.181 8 N C 0.209 175.656 175.510 -0.104 0.000 1.046 8 N CA 0.358 53.392 53.050 -0.028 0.000 0.904 8 N CB 0.241 38.721 38.487 -0.012 0.000 0.964 8 N HN 0.587 nan 8.380 nan 0.000 0.444 9 Q N -0.303 119.355 119.800 -0.236 0.000 2.900 9 Q HA 0.109 4.449 4.340 0.000 0.000 0.297 9 Q C -1.962 173.745 176.000 -0.487 0.000 0.889 9 Q CA -0.628 54.957 55.803 -0.363 0.000 0.777 9 Q CB 0.274 28.959 28.738 -0.088 0.000 1.518 9 Q HN -0.052 nan 8.270 nan 0.000 0.430 10 F N 0.128 120.147 119.950 0.114 0.000 2.450 10 F HA 0.660 5.187 4.527 -0.000 0.000 0.332 10 F C 1.090 176.930 175.800 0.066 0.000 1.093 10 F CA 0.136 58.176 58.000 0.067 0.000 1.003 10 F CB 1.073 40.050 39.000 -0.038 0.000 1.151 10 F HN 0.811 nan 8.300 nan 0.000 0.474 11 H N 0.545 119.754 119.070 0.232 0.000 2.487 11 H HA 0.510 5.066 4.556 0.000 0.000 0.333 11 H C -0.134 175.273 175.328 0.131 0.000 1.114 11 H CA -1.224 54.917 56.048 0.155 0.000 1.310 11 H CB 0.869 30.713 29.762 0.137 0.000 1.462 11 H HN 0.718 nan 8.280 nan 0.000 0.516 12 Q N 1.401 121.258 119.800 0.096 0.000 2.262 12 Q HA -0.031 4.309 4.340 0.000 0.000 0.298 12 Q C -0.122 175.915 176.000 0.061 0.000 1.083 12 Q CA 1.371 57.215 55.803 0.068 0.000 0.962 12 Q CB -0.719 28.051 28.738 0.053 0.000 1.104 12 Q HN 0.958 nan 8.270 nan 0.000 0.376 13 N N 2.313 121.041 118.700 0.047 0.000 2.671 13 N HA -0.252 4.488 4.740 0.000 0.000 0.261 13 N C -1.475 174.069 175.510 0.057 0.000 1.053 13 N CA 0.633 53.707 53.050 0.039 0.000 0.732 13 N CB -0.403 38.102 38.487 0.028 0.000 0.887 13 N HN 0.615 nan 8.380 nan 0.000 0.546 14 E N 1.048 121.293 120.200 0.075 0.000 2.259 14 E HA 0.081 4.431 4.350 0.000 0.000 0.281 14 E C 0.992 177.645 176.600 0.089 0.000 1.037 14 E CA -0.257 56.212 56.400 0.115 0.000 0.854 14 E CB 0.712 30.517 29.700 0.175 0.000 1.051 14 E HN 0.387 nan 8.360 nan 0.000 0.409 15 E N 3.430 123.682 120.200 0.086 0.000 2.085 15 E HA -0.270 4.080 4.350 0.000 0.000 0.194 15 E C 1.195 177.819 176.600 0.040 0.000 0.994 15 E CA 0.844 57.273 56.400 0.047 0.000 0.801 15 E CB -0.133 29.590 29.700 0.038 0.000 0.743 15 E HN 0.561 nan 8.360 nan 0.000 0.453 16 Q N 0.352 120.223 119.800 0.119 0.000 2.443 16 Q HA -0.001 4.339 4.340 0.000 0.000 0.213 16 Q C 0.857 176.920 176.000 0.105 0.000 0.982 16 Q CA 0.828 56.716 55.803 0.141 0.000 0.894 16 Q CB -0.071 28.932 28.738 0.443 0.000 0.947 16 Q HN 0.389 nan 8.270 nan 0.000 0.480 17 L N -0.264 121.005 121.223 0.077 0.000 2.298 17 L HA 0.433 4.773 4.340 0.000 0.000 0.268 17 L C 0.257 177.116 176.870 -0.018 0.000 1.010 17 L CA -0.742 54.122 54.840 0.039 0.000 0.812 17 L CB 1.340 43.394 42.059 -0.008 0.000 1.331 17 L HN -0.293 nan 8.230 nan 0.000 0.450 18 K N 2.113 122.501 120.400 -0.020 0.000 2.675 18 K HA 0.358 4.678 4.320 0.000 0.000 0.224 18 K C -1.608 174.976 176.600 -0.027 0.000 1.003 18 K CA -0.730 55.537 56.287 -0.033 0.000 1.034 18 K CB 1.412 33.885 32.500 -0.046 0.000 1.218 18 K HN 0.211 nan 8.250 nan 0.000 0.507 19 L N 2.443 123.646 121.223 -0.034 0.000 2.380 19 L HA 0.288 4.628 4.340 0.000 0.000 0.273 19 L C 0.324 177.180 176.870 -0.023 0.000 1.138 19 L CA 0.334 55.151 54.840 -0.038 0.000 0.832 19 L CB 0.706 42.736 42.059 -0.048 0.000 1.124 19 L HN 0.421 nan 8.230 nan 0.000 0.454 20 Q N 3.254 123.045 119.800 -0.015 0.000 2.375 20 Q HA 0.623 4.963 4.340 0.000 0.000 0.271 20 Q C -0.366 175.628 176.000 -0.010 0.000 1.074 20 Q CA -0.910 54.888 55.803 -0.010 0.000 0.808 20 Q CB 2.590 31.328 28.738 0.001 0.000 1.327 20 Q HN 0.431 nan 8.270 nan 0.000 0.441 21 R N 0.638 121.131 120.500 -0.011 0.000 3.878 21 R HA -0.205 4.135 4.340 0.000 0.000 0.446 21 R C 0.114 176.409 176.300 -0.007 0.000 0.241 21 R CA 1.441 57.535 56.100 -0.010 0.000 1.411 21 R CB -1.460 28.833 30.300 -0.012 0.000 1.019 21 R HN 0.860 nan 8.270 nan 0.000 0.555 22 D N 1.574 121.973 120.400 -0.002 0.000 2.403 22 D HA 0.090 4.730 4.640 0.000 0.000 0.227 22 D C 0.446 176.746 176.300 -0.000 0.000 0.995 22 D CA 1.159 55.162 54.000 0.006 0.000 0.928 22 D CB -0.358 40.454 40.800 0.020 0.000 0.887 22 D HN 0.558 nan 8.370 nan 0.000 0.529 23 A N 0.863 123.676 122.820 -0.013 0.000 2.537 23 A HA 0.263 4.583 4.320 0.000 0.000 0.260 23 A C 0.416 177.978 177.584 -0.038 0.000 1.082 23 A CA 0.227 52.244 52.037 -0.034 0.000 0.765 23 A CB 0.046 19.018 19.000 -0.047 0.000 1.019 23 A HN -0.035 nan 8.150 nan 0.000 0.507 24 R N 1.281 121.756 120.500 -0.042 0.000 2.744 24 R HA 0.660 5.000 4.340 0.000 0.000 0.279 24 R C -1.062 175.211 176.300 -0.044 0.000 0.977 24 R CA -0.433 55.648 56.100 -0.031 0.000 0.906 24 R CB 1.792 32.088 30.300 -0.007 0.000 1.197 24 R HN 0.675 nan 8.270 nan 0.000 0.463 25 I N 2.369 122.925 120.570 -0.024 0.000 2.330 25 I HA 0.230 4.400 4.170 0.000 0.000 0.286 25 I C 0.303 176.438 176.117 0.031 0.000 1.025 25 I CA -0.460 60.839 61.300 -0.001 0.000 1.197 25 I CB 1.516 39.530 38.000 0.025 0.000 1.358 25 I HN 0.712 nan 8.210 nan 0.000 0.467 26 S N 3.642 119.364 115.700 0.038 0.000 2.587 26 S HA 0.029 4.499 4.470 0.000 0.000 0.260 26 S C 1.441 176.072 174.600 0.052 0.000 1.353 26 S CA 0.005 58.229 58.200 0.041 0.000 0.995 26 S CB 1.105 64.329 63.200 0.041 0.000 0.912 26 S HN 0.720 nan 8.310 nan 0.000 0.568 27 S N 1.035 116.760 115.700 0.043 0.000 2.399 27 S HA -0.201 4.269 4.470 0.000 0.000 0.231 27 S C 1.503 176.132 174.600 0.049 0.000 1.022 27 S CA 1.018 59.244 58.200 0.043 0.000 0.983 27 S CB -1.004 62.215 63.200 0.033 0.000 0.803 27 S HN 0.941 nan 8.310 nan 0.000 0.480 28 N N 1.041 119.771 118.700 0.050 0.000 2.434 28 N HA 0.090 4.830 4.740 0.000 0.000 0.196 28 N C 0.681 176.231 175.510 0.068 0.000 1.183 28 N CA 0.924 54.004 53.050 0.051 0.000 0.849 28 N CB -0.185 38.328 38.487 0.042 0.000 0.992 28 N HN 0.681 nan 8.380 nan 0.000 0.460 29 S N -1.386 114.368 115.700 0.089 0.000 3.149 29 S HA -0.145 4.325 4.470 0.000 0.000 0.276 29 S C -0.099 174.623 174.600 0.204 0.000 1.312 29 S CA 0.656 58.932 58.200 0.126 0.000 0.994 29 S CB -2.342 nan 63.200 nan 0.000 1.217 29 S HN 0.679 nan 8.310 nan 0.000 0.681 30 V N 1.399 121.423 119.914 0.183 0.000 2.459 30 V HA 0.856 4.976 4.120 0.000 0.000 0.295 30 V C 0.084 176.258 176.094 0.134 0.000 1.029 30 V CA -0.740 61.693 62.300 0.222 0.000 0.874 30 V CB 1.534 33.437 31.823 0.133 0.000 0.985 30 V HN 1.232 nan 8.190 nan 0.000 0.438 31 L N 6.635 127.888 121.223 0.049 0.000 2.325 31 L HA 0.488 4.828 4.340 0.000 0.000 0.284 31 L C 0.156 176.925 176.870 -0.168 0.000 1.089 31 L CA 0.560 55.247 54.840 -0.256 0.000 0.836 31 L CB 0.378 41.914 42.059 -0.871 0.000 1.184 31 L HN 0.782 nan 8.230 nan 0.000 0.444 32 E N 5.831 125.975 120.200 -0.093 0.000 2.081 32 E HA 0.162 4.512 4.350 0.000 0.000 0.281 32 E C 0.632 177.205 176.600 -0.044 0.000 0.986 32 E CA -0.269 56.105 56.400 -0.042 0.000 0.796 32 E CB 1.260 30.958 29.700 -0.003 0.000 1.085 32 E HN 0.719 nan 8.360 nan 0.000 0.398 33 L N 1.756 122.960 121.223 -0.032 0.000 2.072 33 L HA -0.049 4.291 4.340 0.000 0.000 0.205 33 L C 1.354 178.251 176.870 0.045 0.000 1.079 33 L CA 0.981 55.811 54.840 -0.016 0.000 0.752 33 L CB -0.409 41.636 42.059 -0.023 0.000 0.906 33 L HN 0.499 nan 8.230 nan 0.000 0.436 34 T N -2.169 112.457 114.554 0.121 0.000 2.859 34 T HA 0.268 4.618 4.350 0.000 0.000 0.281 34 T C -0.250 174.509 174.700 0.099 0.000 1.005 34 T CA -0.886 61.304 62.100 0.149 0.000 1.025 34 T CB 2.139 71.197 68.868 0.317 0.000 0.977 34 T HN -0.043 nan 8.240 nan 0.000 0.458 35 K N 1.495 121.947 120.400 0.086 0.000 2.472 35 K HA 0.266 4.586 4.320 0.000 0.000 0.280 35 K C -0.872 175.775 176.600 0.078 0.000 1.028 35 K CA -0.284 56.046 56.287 0.071 0.000 1.045 35 K CB 0.226 32.768 32.500 0.070 0.000 0.902 35 K HN 0.546 nan 8.250 nan 0.000 0.478 36 V N 6.647 126.596 119.914 0.058 0.000 2.419 36 V HA 0.261 4.381 4.120 0.000 0.000 0.287 36 V C -0.949 175.172 176.094 0.045 0.000 1.017 36 V CA -0.732 61.600 62.300 0.053 0.000 0.844 36 V CB 1.536 33.379 31.823 0.033 0.000 1.011 36 V HN 0.527 nan 8.190 nan 0.000 0.429 37 V N 3.644 123.589 119.914 0.053 0.000 2.348 37 V HA 0.566 4.686 4.120 0.000 0.000 0.270 37 V C 0.391 176.507 176.094 0.037 0.000 1.037 37 V CA -0.009 62.316 62.300 0.043 0.000 0.872 37 V CB 0.150 32.002 31.823 0.048 0.000 1.002 37 V HN 1.056 nan 8.190 nan 0.000 0.464 38 N N 3.938 122.654 118.700 0.027 0.000 2.708 38 N HA -0.180 4.560 4.740 0.000 0.000 0.255 38 N C 1.052 176.572 175.510 0.016 0.000 1.046 38 N CA 0.357 53.420 53.050 0.021 0.000 0.715 38 N CB -1.191 37.309 38.487 0.021 0.000 0.895 38 N HN 1.804 nan 8.380 nan 0.000 0.545 39 G N -1.784 107.023 108.800 0.012 0.000 2.175 39 G HA2 -0.312 3.648 3.960 0.000 0.000 0.265 39 G HA3 -0.312 3.648 3.960 0.000 0.000 0.265 39 G C 0.013 174.907 174.900 -0.010 0.000 0.979 39 G CA 0.492 45.591 45.100 -0.002 0.000 0.663 39 G HN 0.495 nan 8.290 nan 0.000 0.533 40 V N 2.264 122.189 119.914 0.018 0.000 2.531 40 V HA 0.547 4.667 4.120 0.000 0.000 0.301 40 V C -1.901 174.245 176.094 0.087 0.000 1.034 40 V CA -1.594 60.730 62.300 0.040 0.000 0.865 40 V CB 2.582 34.467 31.823 0.104 0.000 0.995 40 V HN 0.158 nan 8.190 nan 0.000 0.424 41 P HA 0.259 nan 4.420 nan 0.000 0.275 41 P C -0.423 177.005 177.300 0.213 0.000 1.227 41 P CA 0.055 63.234 63.100 0.133 0.000 0.781 41 P CB 0.950 32.709 31.700 0.099 0.000 0.906 42 T N 1.946 116.612 114.554 0.187 0.000 2.952 42 T HA 0.512 4.862 4.350 0.000 0.000 0.286 42 T C 0.067 174.954 174.700 0.313 0.000 1.024 42 T CA -0.481 61.754 62.100 0.224 0.000 1.029 42 T CB 0.765 69.759 68.868 0.210 0.000 1.094 42 T HN 0.514 nan 8.240 nan 0.000 0.515 43 W N 0.743 122.057 121.300 0.022 0.000 2.353 43 W HA 0.529 5.189 4.660 0.000 0.000 0.377 43 W C 0.283 176.805 176.519 0.005 0.000 1.375 43 W CA -1.677 55.673 57.345 0.010 0.000 1.503 43 W CB -1.133 28.308 29.460 -0.031 0.000 1.345 43 W HN 0.730 nan 8.180 nan 0.000 0.683 44 N N -0.169 118.411 118.700 -0.200 0.000 2.725 44 N HA -0.240 4.500 4.740 0.000 0.000 0.249 44 N C -1.185 174.252 175.510 -0.122 0.000 1.103 44 N CA 1.239 54.075 53.050 -0.358 0.000 0.707 44 N CB -1.342 36.728 38.487 -0.694 0.000 1.043 44 N HN 0.656 nan 8.380 nan 0.000 0.553 45 S N -0.752 114.943 115.700 -0.008 0.000 2.501 45 S HA 0.809 5.279 4.470 0.000 0.000 0.301 45 S C -0.639 173.977 174.600 0.026 0.000 1.096 45 S CA 0.115 58.332 58.200 0.030 0.000 1.063 45 S CB 1.298 64.552 63.200 0.090 0.000 1.042 45 S HN 0.252 nan 8.310 nan 0.000 0.494 46 T N 2.595 117.155 114.554 0.011 0.000 2.952 46 T HA 0.746 5.096 4.350 0.000 0.000 0.305 46 T C -0.386 174.315 174.700 0.002 0.000 1.064 46 T CA -0.738 61.363 62.100 0.002 0.000 1.008 46 T CB 1.626 70.483 68.868 -0.019 0.000 1.078 46 T HN 0.894 nan 8.240 nan 0.000 0.459 47 G N 1.675 110.475 108.800 -0.001 0.000 2.742 47 G HA2 0.728 4.688 3.960 0.000 0.000 0.296 47 G HA3 0.728 4.688 3.960 0.000 0.000 0.296 47 G C -1.649 173.249 174.900 -0.003 0.000 1.436 47 G CA -0.858 44.240 45.100 -0.004 0.000 0.928 47 G HN 0.635 nan 8.290 nan 0.000 0.520 48 R N -0.675 119.830 120.500 0.009 0.000 2.867 48 R HA 0.852 5.192 4.340 0.000 0.000 0.268 48 R C -1.015 175.307 176.300 0.036 0.000 1.014 48 R CA -0.858 55.276 56.100 0.056 0.000 0.946 48 R CB 2.656 33.010 30.300 0.090 0.000 1.208 48 R HN 0.915 nan 8.270 nan 0.000 0.477 49 A N 2.105 124.964 122.820 0.065 0.000 2.547 49 A HA 0.428 4.748 4.320 0.000 0.000 0.279 49 A C -1.508 176.090 177.584 0.023 0.000 1.088 49 A CA -0.658 51.384 52.037 0.009 0.000 0.796 49 A CB 0.826 19.782 19.000 -0.073 0.000 1.308 49 A HN 0.276 nan 8.150 nan 0.000 0.415 50 L N 1.564 122.795 121.223 0.013 0.000 2.344 50 L HA 0.443 4.783 4.340 0.000 0.000 0.272 50 L C 0.015 176.948 176.870 0.105 0.000 1.035 50 L CA -0.648 54.187 54.840 -0.009 0.000 0.807 50 L CB 0.749 42.766 42.059 -0.070 0.000 1.237 50 L HN 0.748 nan 8.230 nan 0.000 0.442 51 Y N 1.084 121.392 120.300 0.013 0.000 2.402 51 Y HA 0.283 4.833 4.550 0.000 0.000 0.333 51 Y C 1.247 177.072 175.900 -0.126 0.000 1.076 51 Y CA -0.195 57.859 58.100 -0.076 0.000 1.299 51 Y CB 1.277 39.560 38.460 -0.295 0.000 1.197 51 Y HN 0.770 nan 8.280 nan 0.000 0.517 52 A N 5.956 128.434 122.820 -0.569 0.000 1.927 52 A HA -0.189 4.131 4.320 0.000 0.000 0.220 52 A C 0.907 178.187 177.584 -0.507 0.000 1.185 52 A CA 1.547 53.299 52.037 -0.475 0.000 0.639 52 A CB -0.528 18.237 19.000 -0.392 0.000 0.820 52 A HN 0.722 nan 8.150 nan 0.000 0.451 53 K N 0.526 120.426 120.400 -0.834 0.000 2.156 53 K HA 0.407 4.727 4.320 0.000 0.000 0.271 53 K C -2.823 173.647 176.600 -0.216 0.000 0.995 53 K CA -2.211 53.809 56.287 -0.444 0.000 0.890 53 K CB 1.180 33.460 32.500 -0.367 0.000 1.073 53 K HN 0.167 nan 8.250 nan 0.000 0.454 54 P HA 0.027 nan 4.420 nan 0.000 0.275 54 P C -0.512 176.799 177.300 0.017 0.000 1.228 54 P CA -0.466 62.602 63.100 -0.054 0.000 0.786 54 P CB 0.967 32.624 31.700 -0.071 0.000 0.927 55 V N 0.316 120.256 119.914 0.044 0.000 2.435 55 V HA 0.397 4.517 4.120 0.000 0.000 0.290 55 V C 0.012 176.146 176.094 0.066 0.000 1.030 55 V CA -0.920 61.444 62.300 0.106 0.000 0.881 55 V CB 1.342 33.275 31.823 0.184 0.000 0.983 55 V HN 0.482 nan 8.190 nan 0.000 0.445 56 Q N 2.554 122.395 119.800 0.068 0.000 2.344 56 Q HA 0.324 4.664 4.340 0.000 0.000 0.253 56 Q C 0.831 176.891 176.000 0.101 0.000 1.050 56 Q CA -0.166 55.652 55.803 0.025 0.000 0.912 56 Q CB 1.637 30.376 28.738 0.000 0.000 1.258 56 Q HN 1.065 nan 8.270 nan 0.000 0.443 57 V N 3.033 123.021 119.914 0.123 0.000 3.306 57 V HA 0.197 4.317 4.120 0.000 0.000 0.264 57 V C 0.280 176.613 176.094 0.398 0.000 1.149 57 V CA 0.132 62.592 62.300 0.266 0.000 1.143 57 V CB -0.869 31.131 31.823 0.295 0.000 0.767 57 V HN 0.695 nan 8.190 nan 0.000 0.476 58 W N -0.813 120.546 121.300 0.097 0.000 2.989 58 W HA 0.686 5.346 4.660 -0.000 0.000 0.344 58 W C -2.495 174.064 176.519 0.067 0.000 1.233 58 W CA -0.720 56.678 57.345 0.088 0.000 1.187 58 W CB 1.323 30.835 29.460 0.087 0.000 1.443 58 W HN 0.025 nan 8.180 nan 0.000 0.573 59 D N 0.593 121.217 120.400 0.373 0.000 2.788 59 D HA 0.251 4.891 4.640 0.000 0.000 0.247 59 D C 0.501 176.995 176.300 0.324 0.000 1.236 59 D CA -0.301 53.784 54.000 0.142 0.000 0.898 59 D CB 2.669 43.539 40.800 0.116 0.000 1.401 59 D HN 0.356 nan 8.370 nan 0.000 0.549 60 S N 2.136 117.930 115.700 0.157 0.000 2.368 60 S HA -0.151 4.319 4.470 0.000 0.000 0.225 60 S C 1.539 176.257 174.600 0.197 0.000 1.030 60 S CA 2.154 60.543 58.200 0.316 0.000 0.999 60 S CB -0.065 63.225 63.200 0.150 0.000 0.844 60 S HN 0.661 nan 8.310 nan 0.000 0.459 61 T N 1.450 116.071 114.554 0.110 0.000 2.597 61 T HA -0.157 4.193 4.350 0.000 0.000 0.267 61 T C 2.110 176.866 174.700 0.093 0.000 1.053 61 T CA 2.370 64.519 62.100 0.081 0.000 1.165 61 T CB -1.153 67.746 68.868 0.052 0.000 0.863 61 T HN 0.817 nan 8.240 nan 0.000 0.427 62 T N -1.570 113.048 114.554 0.107 0.000 3.035 62 T HA 0.380 4.730 4.350 0.000 0.000 0.259 62 T C 1.877 176.647 174.700 0.117 0.000 1.078 62 T CA 0.933 63.092 62.100 0.099 0.000 1.132 62 T CB -0.225 68.698 68.868 0.092 0.000 0.900 62 T HN 0.677 nan 8.240 nan 0.000 0.480 63 G N 1.619 110.525 108.800 0.178 0.000 2.143 63 G HA2 -0.249 3.711 3.960 0.000 0.000 0.249 63 G HA3 -0.249 3.711 3.960 0.000 0.000 0.249 63 G C -0.199 174.789 174.900 0.147 0.000 0.981 63 G CA -0.033 45.166 45.100 0.166 0.000 0.665 63 G HN 0.692 nan 8.290 nan 0.000 0.528 64 N N -0.553 118.255 118.700 0.180 0.000 2.499 64 N HA 0.487 5.227 4.740 0.000 0.000 0.281 64 N C -0.353 175.299 175.510 0.238 0.000 1.098 64 N CA -0.150 52.997 53.050 0.162 0.000 0.979 64 N CB 2.476 41.044 38.487 0.135 0.000 1.121 64 N HN 0.190 nan 8.380 nan 0.000 0.466 65 V N 1.745 121.780 119.914 0.203 0.000 2.513 65 V HA 0.701 4.821 4.120 0.000 0.000 0.299 65 V C -0.362 175.889 176.094 0.262 0.000 1.035 65 V CA -0.505 61.959 62.300 0.273 0.000 0.889 65 V CB 1.241 33.189 31.823 0.207 0.000 0.988 65 V HN 0.761 nan 8.190 nan 0.000 0.440 66 A N 4.769 127.776 122.820 0.311 0.000 2.322 66 A HA 0.744 5.064 4.320 0.000 0.000 0.269 66 A C 0.311 178.111 177.584 0.360 0.000 1.094 66 A CA -0.168 52.041 52.037 0.287 0.000 0.807 66 A CB 0.650 19.819 19.000 0.281 0.000 1.047 66 A HN 0.935 nan 8.150 nan 0.000 0.487 67 S N -0.134 115.713 115.700 0.245 0.000 2.608 67 S HA 0.813 5.283 4.470 0.000 0.000 0.291 67 S C -0.695 174.015 174.600 0.183 0.000 1.146 67 S CA -0.253 58.050 58.200 0.172 0.000 1.043 67 S CB 0.730 63.938 63.200 0.013 0.000 1.037 67 S HN 0.807 nan 8.310 nan 0.000 0.520 68 F N -0.297 119.697 119.950 0.073 0.000 2.715 68 F HA 0.839 5.366 4.527 -0.000 0.000 0.318 68 F C -0.857 174.831 175.800 -0.185 0.000 1.141 68 F CA -1.036 56.868 58.000 -0.160 0.000 0.950 68 F CB 1.303 40.163 39.000 -0.234 0.000 1.374 68 F HN 0.533 nan 8.300 nan 0.000 0.477 69 E N 0.230 120.401 120.200 -0.047 0.000 2.352 69 E HA 0.502 4.852 4.350 0.000 0.000 0.280 69 E C -2.029 174.496 176.600 -0.126 0.000 0.930 69 E CA -0.624 55.731 56.400 -0.076 0.000 0.765 69 E CB 2.488 32.102 29.700 -0.144 0.000 1.219 69 E HN 0.936 nan 8.360 nan 0.000 0.434 70 T N 3.039 117.610 114.554 0.030 0.000 2.993 70 T HA 0.547 4.897 4.350 0.000 0.000 0.312 70 T C -1.559 173.220 174.700 0.130 0.000 1.115 70 T CA -0.577 61.605 62.100 0.137 0.000 1.027 70 T CB 0.857 69.950 68.868 0.375 0.000 1.116 70 T HN 0.431 nan 8.240 nan 0.000 0.464 71 R N 3.210 123.835 120.500 0.208 0.000 2.561 71 R HA 0.740 5.080 4.340 0.000 0.000 0.297 71 R C -1.240 175.294 176.300 0.390 0.000 0.969 71 R CA -0.754 55.416 56.100 0.117 0.000 0.879 71 R CB 1.557 31.875 30.300 0.029 0.000 1.178 71 R HN 0.614 nan 8.270 nan 0.000 0.445 72 F N -1.737 118.368 119.950 0.258 0.000 2.662 72 F HA 0.671 5.198 4.527 -0.000 0.000 0.312 72 F C -0.968 174.918 175.800 0.143 0.000 1.113 72 F CA -1.092 57.091 58.000 0.306 0.000 0.951 72 F CB 1.875 41.126 39.000 0.417 0.000 1.344 72 F HN 0.159 nan 8.300 nan 0.000 0.462 73 S N 1.836 117.755 115.700 0.364 0.000 2.552 73 S HA 0.715 5.185 4.470 0.000 0.000 0.314 73 S C -1.015 173.718 174.600 0.221 0.000 1.099 73 S CA -0.624 57.652 58.200 0.127 0.000 1.070 73 S CB 0.918 64.150 63.200 0.053 0.000 0.998 73 S HN 0.676 nan 8.310 nan 0.000 0.474 74 F N 0.376 120.385 119.950 0.099 0.000 2.671 74 F HA 0.942 5.469 4.527 0.000 0.000 0.373 74 F C -0.052 175.780 175.800 0.055 0.000 1.122 74 F CA -1.234 56.798 58.000 0.054 0.000 1.082 74 F CB 1.015 40.027 39.000 0.019 0.000 1.399 74 F HN 0.444 nan 8.300 nan 0.000 0.509 75 S N 0.337 116.295 115.700 0.429 0.000 2.563 75 S HA 0.658 5.128 4.470 0.000 0.000 0.279 75 S C -1.650 173.155 174.600 0.341 0.000 1.155 75 S CA -0.607 57.754 58.200 0.268 0.000 0.928 75 S CB 0.677 63.949 63.200 0.120 0.000 1.107 75 S HN 0.673 nan 8.310 nan 0.000 0.462 76 I N 3.669 124.435 120.570 0.326 0.000 2.410 76 I HA 0.572 4.742 4.170 0.000 0.000 0.286 76 I C 0.389 176.560 176.117 0.090 0.000 1.009 76 I CA -0.755 60.660 61.300 0.190 0.000 1.111 76 I CB 1.755 39.925 38.000 0.282 0.000 1.262 76 I HN 0.703 nan 8.210 nan 0.000 0.443 77 R N 4.932 125.434 120.500 0.002 0.000 2.295 77 R HA 0.573 4.913 4.340 0.000 0.000 0.324 77 R C -0.510 175.753 176.300 -0.063 0.000 0.968 77 R CA -0.705 55.378 56.100 -0.029 0.000 0.837 77 R CB 0.724 30.995 30.300 -0.048 0.000 1.133 77 R HN 0.705 nan 8.270 nan 0.000 0.450 78 Q N 3.692 123.464 119.800 -0.048 0.000 2.569 78 Q HA 0.184 4.524 4.340 0.000 0.000 0.226 78 Q C -1.832 174.092 176.000 -0.127 0.000 1.136 78 Q CA -1.793 53.983 55.803 -0.045 0.000 0.947 78 Q CB 1.781 30.529 28.738 0.018 0.000 1.218 78 Q HN 0.542 nan 8.270 nan 0.000 0.547 79 P HA -0.155 nan 4.420 nan 0.000 0.214 79 P C -0.418 176.609 177.300 -0.456 0.000 1.162 79 P CA 1.100 63.896 63.100 -0.506 0.000 0.879 79 P CB 0.219 31.349 31.700 -0.951 0.000 0.786 80 F N 0.274 120.209 119.950 -0.024 0.000 2.413 80 F HA 0.276 4.803 4.527 0.000 0.000 0.359 80 F C -1.257 174.528 175.800 -0.025 0.000 1.122 80 F CA -2.220 55.758 58.000 -0.036 0.000 1.160 80 F CB 0.132 39.099 39.000 -0.055 0.000 1.146 80 F HN 0.053 nan 8.300 nan 0.000 0.514 81 P HA 0.067 nan 4.420 nan 0.000 0.252 81 P C 1.531 178.863 177.300 0.053 0.000 1.211 81 P CA 0.381 63.520 63.100 0.065 0.000 0.824 81 P CB 0.521 32.237 31.700 0.027 0.000 1.077 82 R N 0.563 121.089 120.500 0.043 0.000 2.066 82 R HA -0.003 4.337 4.340 0.000 0.000 0.232 82 R C -0.404 175.882 176.300 -0.023 0.000 1.131 82 R CA 1.835 57.941 56.100 0.009 0.000 0.955 82 R CB -1.608 28.692 30.300 -0.001 0.000 0.851 82 R HN 0.232 nan 8.270 nan 0.000 0.432 83 P HA -0.038 nan 4.420 nan 0.000 0.209 83 P C -0.800 176.384 177.300 -0.193 0.000 1.203 83 P CA 1.114 64.059 63.100 -0.258 0.000 0.916 83 P CB 0.151 31.567 31.700 -0.474 0.000 0.763 84 H N -5.566 113.572 119.070 0.114 0.000 3.130 84 H HA 0.199 4.755 4.556 0.000 0.000 0.318 84 H C -3.389 172.056 175.328 0.195 0.000 1.411 84 H CA -1.538 54.610 56.048 0.167 0.000 1.677 84 H CB -0.349 29.573 29.762 0.267 0.000 2.441 84 H HN -0.090 nan 8.280 nan 0.000 0.409 85 P HA 0.553 nan 4.420 nan 0.000 0.274 85 P C -0.774 176.738 177.300 0.353 0.000 1.237 85 P CA -0.007 63.261 63.100 0.279 0.000 0.793 85 P CB 1.141 32.960 31.700 0.197 0.000 0.977 86 A N 0.864 123.863 122.820 0.299 0.000 2.608 86 A HA 0.444 4.764 4.320 0.000 0.000 0.292 86 A C -0.458 177.313 177.584 0.312 0.000 1.066 86 A CA -0.363 51.845 52.037 0.285 0.000 0.676 86 A CB 0.887 19.932 19.000 0.074 0.000 1.277 86 A HN 0.465 nan 8.150 nan 0.000 0.413 87 D N -0.249 120.345 120.400 0.324 0.000 2.473 87 D HA 0.413 5.053 4.640 0.000 0.000 0.242 87 D C 0.768 177.342 176.300 0.457 0.000 1.106 87 D CA 1.468 55.654 54.000 0.310 0.000 0.854 87 D CB 1.508 42.386 40.800 0.129 0.000 1.192 87 D HN 1.388 nan 8.370 nan 0.000 0.503 88 G N 0.942 109.966 108.800 0.373 0.000 2.334 88 G HA2 0.243 4.203 3.960 0.000 0.000 0.315 88 G HA3 0.243 4.203 3.960 0.000 0.000 0.315 88 G C -1.903 172.881 174.900 -0.194 0.000 1.284 88 G CA -0.518 44.721 45.100 0.231 0.000 0.985 88 G HN 0.166 nan 8.290 nan 0.000 0.504 89 L N -2.076 119.018 121.223 -0.216 0.000 2.415 89 L HA 1.004 5.344 4.340 0.000 0.000 0.256 89 L C -0.055 176.700 176.870 -0.192 0.000 1.010 89 L CA -1.179 53.504 54.840 -0.262 0.000 0.826 89 L CB 1.996 43.920 42.059 -0.224 0.000 1.405 89 L HN 1.961 nan 8.230 nan 0.000 0.410 90 V N -0.906 118.941 119.914 -0.111 0.000 2.971 90 V HA 0.687 4.807 4.120 0.000 0.000 0.309 90 V C -1.091 175.143 176.094 0.234 0.000 1.130 90 V CA -0.589 61.719 62.300 0.014 0.000 0.964 90 V CB 1.765 33.470 31.823 -0.198 0.000 1.029 90 V HN 0.966 nan 8.190 nan 0.000 0.427 91 F N 6.182 126.242 119.950 0.184 0.000 2.408 91 F HA 0.900 5.427 4.527 0.000 0.000 0.344 91 F C -0.841 175.054 175.800 0.158 0.000 1.112 91 F CA -1.441 56.560 58.000 0.001 0.000 1.096 91 F CB 1.388 40.455 39.000 0.113 0.000 1.129 91 F HN 0.754 nan 8.300 nan 0.000 0.486 92 F N 5.298 124.680 119.950 -0.946 0.000 2.613 92 F HA 0.787 5.314 4.527 -0.000 0.000 0.310 92 F C -2.013 173.376 175.800 -0.684 0.000 1.085 92 F CA -2.005 55.638 58.000 -0.595 0.000 0.945 92 F CB 1.039 39.894 39.000 -0.243 0.000 1.298 92 F HN 0.289 nan 8.300 nan 0.000 0.455 93 I N 2.777 123.150 120.570 -0.329 0.000 2.418 93 I HA 0.805 4.975 4.170 0.000 0.000 0.287 93 I C -0.308 175.831 176.117 0.038 0.000 1.008 93 I CA -0.756 60.370 61.300 -0.291 0.000 1.104 93 I CB 1.372 39.282 38.000 -0.149 0.000 1.264 93 I HN 1.024 nan 8.210 nan 0.000 0.438 94 A N 7.158 129.974 122.820 -0.007 0.000 2.552 94 A HA 0.924 5.244 4.320 0.000 0.000 0.288 94 A C -2.940 174.652 177.584 0.014 0.000 1.193 94 A CA -1.794 50.341 52.037 0.164 0.000 0.713 94 A CB 1.436 20.648 19.000 0.354 0.000 1.305 94 A HN 0.370 nan 8.150 nan 0.000 0.424 95 P HA 0.247 nan 4.420 nan 0.000 0.269 95 P C -2.521 174.710 177.300 -0.114 0.000 1.209 95 P CA -0.749 62.319 63.100 -0.053 0.000 0.776 95 P CB 0.002 31.671 31.700 -0.052 0.000 0.876 96 P HA 0.018 nan 4.420 nan 0.000 0.271 96 P C 0.268 177.500 177.300 -0.115 0.000 1.216 96 P CA 0.820 63.855 63.100 -0.107 0.000 0.776 96 P CB -0.223 31.422 31.700 -0.091 0.000 0.881 97 N N -0.825 117.806 118.700 -0.115 0.000 2.814 97 N HA -0.115 4.625 4.740 0.000 0.000 0.247 97 N C 0.153 175.584 175.510 -0.132 0.000 1.089 97 N CA 1.062 54.048 53.050 -0.105 0.000 0.682 97 N CB -2.731 35.705 38.487 -0.084 0.000 0.970 97 N HN 0.860 nan 8.380 nan 0.000 0.554 98 T N -5.046 109.400 114.554 -0.180 0.000 2.944 98 T HA 0.898 5.248 4.350 0.000 0.000 0.284 98 T C 0.234 174.856 174.700 -0.129 0.000 1.010 98 T CA 0.574 62.517 62.100 -0.262 0.000 1.025 98 T CB 1.703 70.168 68.868 -0.671 0.000 1.079 98 T HN 1.747 nan 8.240 nan 0.000 0.516 99 Q N 0.083 119.841 119.800 -0.069 0.000 2.359 99 Q HA 0.634 4.974 4.340 0.000 0.000 0.275 99 Q C 0.130 176.154 176.000 0.039 0.000 1.082 99 Q CA -1.122 54.676 55.803 -0.008 0.000 0.849 99 Q CB 0.272 29.006 28.738 -0.007 0.000 1.377 99 Q HN 0.887 nan 8.270 nan 0.000 0.452 100 T N 1.885 116.445 114.554 0.010 0.000 2.822 100 T HA 0.388 4.738 4.350 0.000 0.000 0.288 100 T C 1.039 175.731 174.700 -0.013 0.000 0.991 100 T CA 0.441 62.536 62.100 -0.008 0.000 1.176 100 T CB 0.041 68.897 68.868 -0.021 0.000 0.951 100 T HN 0.913 nan 8.240 nan 0.000 0.526 101 G N 2.473 111.249 108.800 -0.040 0.000 2.514 101 G HA2 0.329 4.289 3.960 0.000 0.000 0.245 101 G HA3 0.329 4.289 3.960 0.000 0.000 0.245 101 G C 0.053 174.904 174.900 -0.082 0.000 1.488 101 G CA -0.509 44.531 45.100 -0.101 0.000 1.063 101 G HN 0.671 nan 8.290 nan 0.000 0.557 102 E N -1.327 118.822 120.200 -0.085 0.000 2.392 102 E HA 0.457 4.807 4.350 0.000 0.000 0.259 102 E C 0.897 177.529 176.600 0.052 0.000 1.108 102 E CA 0.672 57.078 56.400 0.009 0.000 0.916 102 E CB 0.795 30.552 29.700 0.095 0.000 0.989 102 E HN 0.508 nan 8.360 nan 0.000 0.432 103 G N 0.546 109.362 108.800 0.027 0.000 2.630 103 G HA2 0.520 4.480 3.960 0.000 0.000 0.223 103 G HA3 0.520 4.480 3.960 0.000 0.000 0.223 103 G C 0.488 175.351 174.900 -0.062 0.000 1.434 103 G CA -0.131 44.956 45.100 -0.020 0.000 1.057 103 G HN 0.883 nan 8.290 nan 0.000 0.570 104 G N -0.803 107.926 108.800 -0.119 0.000 2.574 104 G HA2 0.041 4.001 3.960 0.000 0.000 0.286 104 G HA3 0.041 4.001 3.960 0.000 0.000 0.286 104 G C 1.434 176.129 174.900 -0.341 0.000 1.212 104 G CA 0.920 45.897 45.100 -0.205 0.000 0.979 104 G HN 1.805 nan 8.290 nan 0.000 0.557 105 G N -1.292 107.242 108.800 -0.444 0.000 2.708 105 G HA2 0.178 4.138 3.960 0.000 0.000 0.210 105 G HA3 0.178 4.138 3.960 0.000 0.000 0.210 105 G C 1.125 175.453 174.900 -0.953 0.000 1.141 105 G CA 1.673 46.422 45.100 -0.586 0.000 0.788 105 G HN 0.594 nan 8.290 nan 0.000 0.531 106 Y N -1.036 118.995 120.300 -0.448 0.000 2.457 106 Y HA 0.312 4.862 4.550 0.000 0.000 0.263 106 Y C 0.973 176.703 175.900 -0.284 0.000 1.164 106 Y CA -2.032 55.859 58.100 -0.347 0.000 1.274 106 Y CB -0.380 38.031 38.460 -0.082 0.000 1.097 106 Y HN 0.167 nan 8.280 nan 0.000 0.523 107 F N -0.641 119.329 119.950 0.035 0.000 3.100 107 F HA -0.293 4.234 4.527 -0.000 0.000 0.283 107 F C 1.641 177.358 175.800 -0.138 0.000 0.841 107 F CA 0.927 58.886 58.000 -0.069 0.000 1.026 107 F CB -1.925 37.019 39.000 -0.093 0.000 1.209 107 F HN 0.192 nan 8.300 nan 0.000 0.487 108 G N 0.139 108.945 108.800 0.009 0.000 2.143 108 G HA2 -0.310 3.650 3.960 0.000 0.000 0.248 108 G HA3 -0.310 3.650 3.960 0.000 0.000 0.248 108 G C 0.711 175.490 174.900 -0.202 0.000 0.991 108 G CA 0.508 45.563 45.100 -0.075 0.000 0.689 108 G HN 1.079 nan 8.290 nan 0.000 0.522 109 I N -4.443 115.954 120.570 -0.289 0.000 4.312 109 I HA 0.554 4.724 4.170 0.000 0.000 0.324 109 I C 0.591 176.333 176.117 -0.624 0.000 1.298 109 I CA -0.478 60.487 61.300 -0.559 0.000 1.231 109 I CB 0.518 37.928 38.000 -0.983 0.000 1.152 109 I HN 0.073 nan 8.210 nan 0.000 0.421 110 Y N 2.936 122.909 120.300 -0.546 0.000 2.364 110 Y HA 0.574 5.124 4.550 0.000 0.000 0.340 110 Y C -0.977 174.631 175.900 -0.486 0.000 0.975 110 Y CA -1.035 56.750 58.100 -0.524 0.000 1.089 110 Y CB 1.145 39.416 38.460 -0.315 0.000 1.192 110 Y HN -0.002 nan 8.280 nan 0.000 0.454 111 N N 7.798 125.831 118.700 -1.111 0.000 2.483 111 N HA 0.331 5.071 4.740 0.000 0.000 0.267 111 N C -2.476 172.371 175.510 -1.104 0.000 0.998 111 N CA -2.308 50.231 53.050 -0.852 0.000 0.918 111 N CB 2.434 40.632 38.487 -0.482 0.000 1.215 111 N HN 0.384 nan 8.380 nan 0.000 0.500 112 P HA -0.109 nan 4.420 nan 0.000 0.215 112 P C 1.539 178.629 177.300 -0.351 0.000 1.153 112 P CA 0.715 63.468 63.100 -0.578 0.000 0.853 112 P CB 0.516 32.036 31.700 -0.300 0.000 0.788 113 L N -1.079 119.977 121.223 -0.278 0.000 2.109 113 L HA -0.020 4.320 4.340 0.000 0.000 0.207 113 L C 0.989 177.759 176.870 -0.167 0.000 1.086 113 L CA 1.898 56.632 54.840 -0.176 0.000 0.760 113 L CB -1.757 40.223 42.059 -0.131 0.000 0.910 113 L HN 0.060 nan 8.230 nan 0.000 0.437 114 S N -1.108 114.466 115.700 -0.210 0.000 2.158 114 S HA 0.492 4.962 4.470 0.000 0.000 0.160 114 S C -2.593 171.881 174.600 -0.210 0.000 1.693 114 S CA -1.236 56.874 58.200 -0.149 0.000 1.251 114 S CB 0.913 64.062 63.200 -0.085 0.000 1.153 114 S HN -0.030 nan 8.310 nan 0.000 0.439 115 P HA 0.354 nan 4.420 nan 0.000 0.276 115 P C -0.766 176.477 177.300 -0.095 0.000 1.235 115 P CA -0.280 62.621 63.100 -0.333 0.000 0.772 115 P CB 0.044 31.588 31.700 -0.258 0.000 0.871 116 Y N 2.648 122.964 120.300 0.026 0.000 2.567 116 Y HA 0.805 5.354 4.550 -0.000 0.000 0.333 116 Y C -2.609 173.409 175.900 0.197 0.000 1.106 116 Y CA -3.773 54.378 58.100 0.086 0.000 1.157 116 Y CB -0.275 38.229 38.460 0.073 0.000 1.277 116 Y HN 0.231 nan 8.280 nan 0.000 0.490 117 P HA 0.390 nan 4.420 nan 0.000 0.277 117 P C -1.285 176.303 177.300 0.479 0.000 1.240 117 P CA 0.025 63.282 63.100 0.261 0.000 0.798 117 P CB 1.111 32.902 31.700 0.151 0.000 0.979 118 F N -1.483 118.601 119.950 0.222 0.000 2.725 118 F HA 0.546 5.073 4.527 0.000 0.000 0.309 118 F C -2.122 173.773 175.800 0.159 0.000 1.132 118 F CA -1.267 56.875 58.000 0.236 0.000 0.957 118 F CB 0.577 39.776 39.000 0.331 0.000 1.286 118 F HN 0.035 nan 8.300 nan 0.000 0.440 119 V N 2.199 122.318 119.914 0.342 0.000 2.487 119 V HA 0.939 5.059 4.120 0.000 0.000 0.298 119 V C -0.339 175.966 176.094 0.352 0.000 1.028 119 V CA -0.212 62.229 62.300 0.234 0.000 0.860 119 V CB 1.116 33.032 31.823 0.155 0.000 0.991 119 V HN 1.302 nan 8.190 nan 0.000 0.427 120 A N 4.108 127.150 122.820 0.369 0.000 2.539 120 A HA 0.896 5.216 4.320 0.000 0.000 0.296 120 A C -1.286 176.449 177.584 0.251 0.000 1.073 120 A CA -0.586 51.646 52.037 0.326 0.000 0.700 120 A CB 2.221 21.428 19.000 0.345 0.000 1.296 120 A HN 0.638 nan 8.150 nan 0.000 0.405 121 V N 2.698 122.764 119.914 0.254 0.000 2.313 121 V HA 0.355 4.475 4.120 0.000 0.000 0.278 121 V C 0.077 176.124 176.094 -0.078 0.000 1.017 121 V CA -0.367 62.005 62.300 0.121 0.000 0.823 121 V CB 0.698 32.664 31.823 0.239 0.000 1.010 121 V HN 1.007 nan 8.190 nan 0.000 0.443 122 E N 3.964 124.039 120.200 -0.208 0.000 2.283 122 E HA 0.637 4.987 4.350 0.000 0.000 0.267 122 E C -1.479 174.808 176.600 -0.521 0.000 1.045 122 E CA -0.691 55.510 56.400 -0.331 0.000 0.884 122 E CB 1.488 31.031 29.700 -0.262 0.000 1.106 122 E HN 0.398 nan 8.360 nan 0.000 0.408 123 F N 1.260 121.178 119.950 -0.053 0.000 2.691 123 F HA 0.230 4.757 4.527 0.000 0.000 0.371 123 F C -0.362 175.499 175.800 0.103 0.000 1.159 123 F CA -0.905 57.168 58.000 0.122 0.000 1.174 123 F CB 1.236 40.228 39.000 -0.014 0.000 1.419 123 F HN 0.422 nan 8.300 nan 0.000 0.514 124 D N 1.216 121.743 120.400 0.213 0.000 2.308 124 D HA 0.205 4.845 4.640 0.000 0.000 0.251 124 D C 1.009 177.309 176.300 0.001 0.000 1.127 124 D CA 0.295 54.370 54.000 0.127 0.000 0.876 124 D CB 1.716 42.527 40.800 0.018 0.000 1.176 124 D HN 0.576 nan 8.370 nan 0.000 0.446 125 T N 0.443 115.081 114.554 0.140 0.000 2.978 125 T HA 0.133 4.483 4.350 0.000 0.000 0.248 125 T C 0.586 175.342 174.700 0.093 0.000 1.018 125 T CA -0.303 61.860 62.100 0.106 0.000 1.026 125 T CB 0.155 69.163 68.868 0.233 0.000 1.032 125 T HN 0.234 nan 8.240 nan 0.000 0.485 126 F N 2.732 122.678 119.950 -0.006 0.000 2.436 126 F HA 0.604 5.131 4.527 -0.000 0.000 0.340 126 F C 0.247 175.952 175.800 -0.158 0.000 1.113 126 F CA -1.915 56.035 58.000 -0.082 0.000 1.022 126 F CB 1.473 40.419 39.000 -0.090 0.000 1.128 126 F HN -0.138 nan 8.300 nan 0.000 0.466 127 R N 5.483 125.297 120.500 -1.144 0.000 2.308 127 R HA 0.244 4.584 4.340 0.000 0.000 0.325 127 R C -0.466 175.264 176.300 -0.951 0.000 1.161 127 R CA -0.112 55.505 56.100 -0.805 0.000 1.022 127 R CB -0.379 29.585 30.300 -0.561 0.000 1.091 127 R HN 0.824 nan 8.270 nan 0.000 0.497 128 N N -0.152 118.108 118.700 -0.733 0.000 2.322 128 N HA -0.016 4.724 4.740 0.000 0.000 0.270 128 N C 1.338 176.375 175.510 -0.789 0.000 1.286 128 N CA 0.356 52.890 53.050 -0.860 0.000 0.948 128 N CB 0.599 38.028 38.487 -1.764 0.000 1.164 128 N HN 0.506 nan 8.380 nan 0.000 0.551 129 T N -2.616 111.499 114.554 -0.731 0.000 2.867 129 T HA -0.145 4.205 4.350 0.000 0.000 0.268 129 T C 1.131 175.731 174.700 -0.166 0.000 1.057 129 T CA 1.036 62.950 62.100 -0.311 0.000 1.136 129 T CB -0.486 68.333 68.868 -0.082 0.000 0.874 129 T HN 0.771 nan 8.240 nan 0.000 0.466 130 W N 1.530 122.823 121.300 -0.012 0.000 3.391 130 W HA 0.624 5.284 4.660 0.000 0.000 0.372 130 W C -0.918 175.601 176.519 0.000 0.000 1.171 130 W CA -1.491 55.851 57.345 -0.005 0.000 1.862 130 W CB -0.396 29.064 29.460 0.000 0.000 1.048 130 W HN -0.110 nan 8.180 nan 0.000 0.726 131 D N 1.697 121.994 120.400 -0.171 0.000 2.340 131 D HA 0.387 5.027 4.640 0.000 0.000 0.240 131 D C -2.171 174.114 176.300 -0.025 0.000 1.001 131 D CA -1.801 52.169 54.000 -0.049 0.000 0.888 131 D CB 2.456 43.186 40.800 -0.117 0.000 1.310 131 D HN -0.174 nan 8.370 nan 0.000 0.474 132 P HA 0.282 nan 4.420 nan 0.000 0.289 132 P C -0.650 176.703 177.300 0.089 0.000 1.300 132 P CA -0.380 62.721 63.100 0.002 0.000 0.828 132 P CB 0.203 31.862 31.700 -0.068 0.000 1.235 133 Q N 0.442 120.274 119.800 0.053 0.000 2.304 133 Q HA 0.189 4.529 4.340 0.000 0.000 0.315 133 Q C 0.362 176.430 176.000 0.113 0.000 1.075 133 Q CA 0.510 56.336 55.803 0.037 0.000 0.988 133 Q CB -1.360 nan 28.738 nan 0.000 1.146 133 Q HN 0.453 nan 8.270 nan 0.000 0.383 134 I N 0.219 120.756 120.570 -0.055 0.000 2.707 134 I HA 0.809 4.979 4.170 0.000 0.000 0.309 134 I C -2.373 173.598 176.117 -0.243 0.000 1.001 134 I CA -3.171 57.995 61.300 -0.223 0.000 1.129 134 I CB 1.202 39.007 38.000 -0.325 0.000 1.308 134 I HN 0.443 nan 8.210 nan 0.000 0.466 135 P HA 0.369 nan 4.420 nan 0.000 0.274 135 P C -1.254 175.725 177.300 -0.536 0.000 1.256 135 P CA -0.089 62.632 63.100 -0.631 0.000 0.795 135 P CB 0.327 31.351 31.700 -1.128 0.000 1.038 136 H N -1.934 117.069 119.070 -0.113 0.000 3.094 136 H HA 0.450 5.006 4.556 0.000 0.000 0.346 136 H C -1.229 174.347 175.328 0.413 0.000 1.238 136 H CA -0.875 55.285 56.048 0.185 0.000 1.209 136 H CB 0.312 30.128 29.762 0.089 0.000 1.911 136 H HN 0.134 nan 8.280 nan 0.000 0.540 137 I N 1.305 122.201 120.570 0.542 0.000 2.577 137 I HA 0.579 4.749 4.170 0.000 0.000 0.300 137 I C 0.643 176.832 176.117 0.119 0.000 0.990 137 I CA -0.340 61.042 61.300 0.137 0.000 1.283 137 I CB 1.712 39.729 38.000 0.028 0.000 1.411 137 I HN 0.776 nan 8.210 nan 0.000 0.515 138 G N 5.050 113.841 108.800 -0.015 0.000 2.718 138 G HA2 0.667 4.627 3.960 0.000 0.000 0.295 138 G HA3 0.667 4.627 3.960 0.000 0.000 0.295 138 G C -1.268 173.648 174.900 0.026 0.000 1.421 138 G CA -0.547 44.577 45.100 0.041 0.000 0.902 138 G HN 0.446 nan 8.290 nan 0.000 0.501 139 I N 1.866 122.473 120.570 0.061 0.000 2.330 139 I HA 0.287 4.457 4.170 0.000 0.000 0.289 139 I C -1.044 175.130 176.117 0.095 0.000 1.001 139 I CA -0.726 60.628 61.300 0.091 0.000 1.193 139 I CB 1.750 39.809 38.000 0.097 0.000 1.345 139 I HN 0.230 nan 8.210 nan 0.000 0.461 140 D N 6.444 126.923 120.400 0.130 0.000 2.278 140 D HA 0.440 5.080 4.640 0.000 0.000 0.245 140 D C -0.605 175.727 176.300 0.054 0.000 1.052 140 D CA -0.226 53.848 54.000 0.124 0.000 0.834 140 D CB 2.937 43.902 40.800 0.275 0.000 1.194 140 D HN 0.049 nan 8.370 nan 0.000 0.481 141 V N 3.294 123.156 119.914 -0.088 0.000 2.380 141 V HA 0.221 4.341 4.120 0.000 0.000 0.286 141 V C 0.337 176.174 176.094 -0.428 0.000 1.015 141 V CA -0.902 61.279 62.300 -0.198 0.000 0.834 141 V CB 1.038 32.807 31.823 -0.091 0.000 1.009 141 V HN 0.528 nan 8.190 nan 0.000 0.428 142 N N 1.581 119.734 118.700 -0.912 0.000 2.732 142 N HA -0.193 4.547 4.740 0.000 0.000 0.250 142 N C 0.111 175.174 175.510 -0.745 0.000 1.097 142 N CA 1.733 54.170 53.050 -1.022 0.000 0.812 142 N CB -0.622 37.629 38.487 -0.394 0.000 1.148 142 N HN 0.884 nan 8.380 nan 0.000 0.572 143 S N -2.026 113.307 115.700 -0.612 0.000 2.615 143 S HA 0.563 5.033 4.470 0.000 0.000 0.269 143 S C 0.279 174.863 174.600 -0.027 0.000 1.161 143 S CA -0.332 57.691 58.200 -0.296 0.000 0.817 143 S CB 1.615 64.636 63.200 -0.299 0.000 1.131 143 S HN -0.171 nan 8.310 nan 0.000 0.467 144 V N 2.161 121.942 119.914 -0.223 0.000 3.621 144 V HA 0.366 4.486 4.120 0.000 0.000 0.285 144 V C 0.735 176.751 176.094 -0.131 0.000 1.346 144 V CA 0.367 62.630 62.300 -0.061 0.000 1.104 144 V CB -0.051 31.682 31.823 -0.150 0.000 0.913 144 V HN 0.658 nan 8.190 nan 0.000 0.432 145 I N 1.024 121.443 120.570 -0.251 0.000 2.282 145 I HA 0.336 4.506 4.170 0.000 0.000 0.290 145 I C 0.480 176.592 176.117 -0.007 0.000 1.090 145 I CA 0.022 61.264 61.300 -0.097 0.000 1.231 145 I CB 0.502 38.428 38.000 -0.124 0.000 1.434 145 I HN 0.056 nan 8.210 nan 0.000 0.487 146 S N 4.316 120.057 115.700 0.069 0.000 2.573 146 S HA -0.061 4.409 4.470 0.000 0.000 0.297 146 S C 1.619 176.233 174.600 0.025 0.000 1.280 146 S CA 0.353 58.587 58.200 0.056 0.000 1.061 146 S CB 0.826 64.063 63.200 0.061 0.000 0.812 146 S HN 0.831 nan 8.310 nan 0.000 0.500 147 T N -0.323 114.245 114.554 0.024 0.000 2.942 147 T HA 0.115 4.465 4.350 0.000 0.000 0.265 147 T C 0.424 175.136 174.700 0.021 0.000 1.062 147 T CA 0.647 62.757 62.100 0.017 0.000 1.139 147 T CB -0.025 68.855 68.868 0.020 0.000 0.883 147 T HN 0.350 nan 8.240 nan 0.000 0.468 148 K N 0.185 120.602 120.400 0.028 0.000 2.469 148 K HA 0.704 5.024 4.320 0.000 0.000 0.254 148 K C -1.348 175.260 176.600 0.013 0.000 0.939 148 K CA -0.402 55.901 56.287 0.027 0.000 0.812 148 K CB 2.593 35.120 32.500 0.045 0.000 1.301 148 K HN 0.019 nan 8.250 nan 0.000 0.433 149 T N 1.102 115.656 114.554 -0.001 0.000 2.916 149 T HA 0.616 4.966 4.350 0.000 0.000 0.298 149 T C -1.839 172.881 174.700 0.034 0.000 1.031 149 T CA -0.583 61.496 62.100 -0.036 0.000 0.993 149 T CB 1.417 70.190 68.868 -0.159 0.000 1.045 149 T HN 0.246 nan 8.240 nan 0.000 0.454 150 V N 6.709 126.684 119.914 0.102 0.000 2.655 150 V HA 0.596 4.716 4.120 0.000 0.000 0.301 150 V C -2.501 173.751 176.094 0.265 0.000 1.082 150 V CA -2.181 60.223 62.300 0.174 0.000 0.899 150 V CB 2.503 34.443 31.823 0.196 0.000 1.014 150 V HN 0.671 nan 8.190 nan 0.000 0.429 151 P HA 0.409 nan 4.420 nan 0.000 0.274 151 P C -1.271 176.135 177.300 0.177 0.000 1.237 151 P CA 0.012 63.221 63.100 0.181 0.000 0.793 151 P CB 0.913 32.683 31.700 0.117 0.000 0.977 152 F N -2.953 116.931 119.950 -0.111 0.000 2.665 152 F HA 0.487 5.014 4.527 -0.000 0.000 0.308 152 F C -1.225 174.500 175.800 -0.124 0.000 1.112 152 F CA -0.877 56.821 58.000 -0.503 0.000 0.972 152 F CB 0.616 39.000 39.000 -1.026 0.000 1.295 152 F HN 0.022 nan 8.300 nan 0.000 0.440 153 T N 4.336 118.977 114.554 0.145 0.000 2.806 153 T HA 0.478 4.828 4.350 0.000 0.000 0.290 153 T C -0.497 174.243 174.700 0.067 0.000 0.966 153 T CA -0.328 61.803 62.100 0.052 0.000 1.060 153 T CB 1.135 70.068 68.868 0.108 0.000 0.927 153 T HN 0.723 nan 8.240 nan 0.000 0.485 154 L N 3.065 124.251 121.223 -0.062 0.000 2.417 154 L HA 0.358 4.699 4.340 0.000 0.000 0.268 154 L C 0.158 176.795 176.870 -0.388 0.000 1.158 154 L CA -0.170 54.586 54.840 -0.141 0.000 0.819 154 L CB 0.768 42.865 42.059 0.063 0.000 1.112 154 L HN 0.495 nan 8.230 nan 0.000 0.458 155 D N 3.134 123.101 120.400 -0.722 0.000 2.500 155 D HA 0.075 4.715 4.640 0.000 0.000 0.219 155 D C -0.309 175.891 176.300 -0.166 0.000 1.137 155 D CA -0.277 53.460 54.000 -0.438 0.000 0.946 155 D CB -0.174 40.343 40.800 -0.472 0.000 1.022 155 D HN 0.414 nan 8.370 nan 0.000 0.518 156 N N 2.743 121.386 118.700 -0.096 0.000 2.355 156 N HA 0.043 4.783 4.740 0.000 0.000 0.282 156 N C 1.356 176.853 175.510 -0.021 0.000 1.374 156 N CA 1.528 54.557 53.050 -0.034 0.000 0.929 156 N CB 0.025 38.490 38.487 -0.036 0.000 1.278 156 N HN 0.702 nan 8.380 nan 0.000 0.491 157 G N 1.663 110.469 108.800 0.010 0.000 2.225 157 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 157 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 157 G C 0.667 175.579 174.900 0.020 0.000 0.988 157 G CA 0.423 45.530 45.100 0.011 0.000 0.625 157 G HN 0.896 nan 8.290 nan 0.000 0.527 158 G N -0.491 108.316 108.800 0.013 0.000 2.525 158 G HA2 0.536 4.496 3.960 0.000 0.000 0.276 158 G HA3 0.536 4.496 3.960 0.000 0.000 0.276 158 G C 0.202 175.130 174.900 0.047 0.000 1.388 158 G CA -0.182 44.934 45.100 0.026 0.000 1.050 158 G HN 0.693 nan 8.290 nan 0.000 0.520 159 I N 0.104 120.703 120.570 0.048 0.000 2.525 159 I HA 0.552 4.722 4.170 0.000 0.000 0.301 159 I C 0.248 176.330 176.117 -0.059 0.000 0.992 159 I CA -0.786 60.500 61.300 -0.023 0.000 1.162 159 I CB 2.052 40.036 38.000 -0.027 0.000 1.332 159 I HN 0.510 nan 8.210 nan 0.000 0.458 160 A N 4.888 127.468 122.820 -0.400 0.000 2.356 160 A HA 0.669 4.989 4.320 0.000 0.000 0.310 160 A C -1.039 176.153 177.584 -0.652 0.000 1.075 160 A CA -0.707 50.881 52.037 -0.749 0.000 0.746 160 A CB 0.949 19.041 19.000 -1.513 0.000 1.221 160 A HN 0.668 nan 8.150 nan 0.000 0.443 161 N N 0.709 119.104 118.700 -0.508 0.000 2.400 161 N HA 0.596 5.336 4.740 0.000 0.000 0.288 161 N C -1.012 174.257 175.510 -0.401 0.000 1.024 161 N CA -0.200 52.639 53.050 -0.352 0.000 0.894 161 N CB 1.859 40.212 38.487 -0.224 0.000 1.173 161 N HN 0.333 nan 8.380 nan 0.000 0.487 162 V N 1.668 121.317 119.914 -0.442 0.000 2.656 162 V HA 0.529 4.649 4.120 0.000 0.000 0.307 162 V C -0.373 175.477 176.094 -0.406 0.000 1.051 162 V CA -0.805 61.205 62.300 -0.485 0.000 0.893 162 V CB 2.268 33.561 31.823 -0.884 0.000 0.999 162 V HN 0.284 nan 8.190 nan 0.000 0.426 163 V N 5.736 125.506 119.914 -0.240 0.000 2.447 163 V HA 0.516 4.636 4.120 0.000 0.000 0.292 163 V C -0.443 175.578 176.094 -0.121 0.000 1.021 163 V CA -0.253 61.949 62.300 -0.163 0.000 0.850 163 V CB 1.579 33.332 31.823 -0.117 0.000 1.005 163 V HN 0.685 nan 8.190 nan 0.000 0.426 164 I N 4.530 125.044 120.570 -0.094 0.000 2.404 164 I HA 0.596 4.766 4.170 0.000 0.000 0.293 164 I C -0.232 175.832 176.117 -0.089 0.000 0.992 164 I CA -0.589 60.694 61.300 -0.029 0.000 1.149 164 I CB 1.909 39.966 38.000 0.095 0.000 1.315 164 I HN 0.507 nan 8.210 nan 0.000 0.446 165 K N 5.551 125.785 120.400 -0.278 0.000 2.468 165 K HA 0.446 4.766 4.320 0.000 0.000 0.252 165 K C -2.045 174.268 176.600 -0.478 0.000 0.932 165 K CA -0.704 55.309 56.287 -0.458 0.000 0.794 165 K CB 2.501 34.597 32.500 -0.673 0.000 1.241 165 K HN 0.505 nan 8.250 nan 0.000 0.428 166 Y N 2.831 122.713 120.300 -0.697 0.000 2.346 166 Y HA 0.328 4.878 4.550 -0.000 0.000 0.332 166 Y C -1.386 174.317 175.900 -0.327 0.000 0.985 166 Y CA -0.782 56.974 58.100 -0.574 0.000 1.112 166 Y CB 1.443 39.258 38.460 -1.076 0.000 1.170 166 Y HN 0.567 nan 8.280 nan 0.000 0.447 167 D N 4.946 124.929 120.400 -0.694 0.000 2.274 167 D HA 0.336 4.976 4.640 0.000 0.000 0.239 167 D C 0.561 176.406 176.300 -0.759 0.000 1.104 167 D CA 0.161 53.861 54.000 -0.501 0.000 0.840 167 D CB 2.126 42.765 40.800 -0.269 0.000 1.100 167 D HN 0.801 nan 8.370 nan 0.000 0.477 168 A N 2.280 124.881 122.820 -0.364 0.000 1.969 168 A HA -0.156 4.164 4.320 0.000 0.000 0.218 168 A C 2.080 179.580 177.584 -0.141 0.000 1.169 168 A CA 1.562 53.510 52.037 -0.150 0.000 0.635 168 A CB -0.297 18.750 19.000 0.078 0.000 0.810 168 A HN 0.554 nan 8.150 nan 0.000 0.445 169 S N -0.015 115.601 115.700 -0.140 0.000 2.368 169 S HA -0.174 4.296 4.470 0.000 0.000 0.225 169 S C 1.796 176.330 174.600 -0.111 0.000 1.030 169 S CA 2.028 60.169 58.200 -0.098 0.000 0.999 169 S CB -1.132 62.019 63.200 -0.081 0.000 0.844 169 S HN 0.811 nan 8.310 nan 0.000 0.459 170 T N -2.075 112.381 114.554 -0.163 0.000 3.023 170 T HA 0.380 4.731 4.350 0.000 0.000 0.253 170 T C 0.493 175.104 174.700 -0.150 0.000 1.038 170 T CA 0.034 62.051 62.100 -0.138 0.000 0.962 170 T CB -0.420 68.364 68.868 -0.140 0.000 1.018 170 T HN 0.460 nan 8.240 nan 0.000 0.521 171 K N 0.523 120.771 120.400 -0.254 0.000 3.341 171 K HA -0.123 4.197 4.320 0.000 0.000 0.305 171 K C -0.423 176.087 176.600 -0.149 0.000 1.270 171 K CA 0.520 56.682 56.287 -0.207 0.000 0.897 171 K CB -2.117 30.389 32.500 0.010 0.000 1.264 171 K HN 0.547 nan 8.250 nan 0.000 0.468 172 I N 1.649 122.075 120.570 -0.240 0.000 2.416 172 I HA 0.122 4.293 4.170 0.000 0.000 0.288 172 I C 0.119 176.280 176.117 0.073 0.000 1.051 172 I CA -0.751 60.511 61.300 -0.062 0.000 1.375 172 I CB 0.681 38.611 38.000 -0.117 0.000 1.407 172 I HN 0.007 nan 8.210 nan 0.000 0.516 173 L N 8.617 129.990 121.223 0.250 0.000 2.294 173 L HA 0.404 4.744 4.340 0.000 0.000 0.283 173 L C -0.712 176.335 176.870 0.295 0.000 1.015 173 L CA -0.033 55.006 54.840 0.331 0.000 0.831 173 L CB 0.430 42.705 42.059 0.360 0.000 1.217 173 L HN 0.585 nan 8.230 nan 0.000 0.420 174 H N 3.375 122.479 119.070 0.056 0.000 2.547 174 H HA 0.721 5.277 4.556 0.000 0.000 0.342 174 H C -0.744 174.618 175.328 0.058 0.000 1.048 174 H CA -1.280 54.795 56.048 0.045 0.000 1.204 174 H CB 1.562 31.329 29.762 0.007 0.000 1.493 174 H HN 0.433 nan 8.280 nan 0.000 0.511 175 V N 2.105 122.099 119.914 0.132 0.000 2.555 175 V HA 0.717 4.837 4.120 0.000 0.000 0.302 175 V C -0.976 175.174 176.094 0.092 0.000 1.038 175 V CA -0.704 61.647 62.300 0.085 0.000 0.887 175 V CB 1.552 33.451 31.823 0.127 0.000 0.991 175 V HN 0.647 nan 8.190 nan 0.000 0.434 176 V N 6.019 125.960 119.914 0.045 0.000 2.628 176 V HA 0.639 4.759 4.120 0.000 0.000 0.306 176 V C -0.566 175.529 176.094 0.001 0.000 1.045 176 V CA -0.568 61.755 62.300 0.038 0.000 0.905 176 V CB 1.588 33.410 31.823 -0.001 0.000 0.997 176 V HN 0.968 nan 8.190 nan 0.000 0.436 177 L N 5.824 127.061 121.223 0.023 0.000 2.372 177 L HA 0.794 5.134 4.340 0.000 0.000 0.274 177 L C -0.946 175.837 176.870 -0.144 0.000 0.988 177 L CA -0.063 54.716 54.840 -0.101 0.000 0.833 177 L CB 1.795 43.818 42.059 -0.059 0.000 1.236 177 L HN 0.444 nan 8.230 nan 0.000 0.410 178 V N 5.295 125.016 119.914 -0.323 0.000 2.531 178 V HA 0.465 4.585 4.120 0.000 0.000 0.301 178 V C -0.804 175.056 176.094 -0.390 0.000 1.034 178 V CA -0.362 61.787 62.300 -0.252 0.000 0.865 178 V CB 1.575 33.306 31.823 -0.152 0.000 0.995 178 V HN 0.513 nan 8.190 nan 0.000 0.424 179 F N 6.848 126.804 119.950 0.010 0.000 2.303 179 F HA 0.399 4.926 4.527 0.000 0.000 0.368 179 F C -0.929 174.861 175.800 -0.018 0.000 1.105 179 F CA -2.332 55.659 58.000 -0.015 0.000 1.153 179 F CB 1.283 40.319 39.000 0.060 0.000 1.362 179 F HN 0.365 nan 8.300 nan 0.000 0.511 180 P HA -0.241 nan 4.420 nan 0.000 0.217 180 P C 1.534 178.873 177.300 0.065 0.000 1.162 180 P CA 1.678 64.806 63.100 0.046 0.000 0.901 180 P CB 0.275 31.980 31.700 0.009 0.000 0.793 181 S N -0.215 115.531 115.700 0.077 0.000 2.400 181 S HA -0.095 4.375 4.470 0.000 0.000 0.232 181 S C 2.018 176.654 174.600 0.061 0.000 1.025 181 S CA 1.107 59.341 58.200 0.056 0.000 0.993 181 S CB -0.811 62.416 63.200 0.044 0.000 0.808 181 S HN 0.163 nan 8.310 nan 0.000 0.478 182 L N 0.013 121.297 121.223 0.101 0.000 2.477 182 L HA 0.216 4.556 4.340 0.000 0.000 0.220 182 L C 1.590 178.512 176.870 0.087 0.000 1.106 182 L CA 0.377 55.272 54.840 0.093 0.000 0.851 182 L CB -0.387 41.744 42.059 0.120 0.000 0.994 182 L HN 0.475 nan 8.230 nan 0.000 0.462 183 G N 1.430 110.283 108.800 0.089 0.000 2.221 183 G HA2 -0.277 3.683 3.960 0.000 0.000 0.265 183 G HA3 -0.277 3.683 3.960 0.000 0.000 0.265 183 G C 0.276 175.194 174.900 0.031 0.000 1.041 183 G CA 0.508 45.635 45.100 0.046 0.000 0.807 183 G HN 0.391 nan 8.290 nan 0.000 0.502 184 T N -1.390 113.210 114.554 0.077 0.000 2.794 184 T HA 0.753 5.103 4.350 0.000 0.000 0.280 184 T C 0.074 174.691 174.700 -0.138 0.000 0.987 184 T CA -0.873 61.217 62.100 -0.017 0.000 0.993 184 T CB 2.436 71.383 68.868 0.132 0.000 0.939 184 T HN 0.485 nan 8.240 nan 0.000 0.449 185 I N 2.596 122.969 120.570 -0.329 0.000 2.433 185 I HA 0.459 4.629 4.170 0.000 0.000 0.292 185 I C -1.197 174.625 176.117 -0.491 0.000 1.001 185 I CA -1.224 59.909 61.300 -0.278 0.000 1.119 185 I CB 1.631 39.547 38.000 -0.141 0.000 1.289 185 I HN 0.627 nan 8.210 nan 0.000 0.438 186 Y N 2.942 123.267 120.300 0.043 0.000 2.391 186 Y HA 0.523 5.073 4.550 -0.000 0.000 0.341 186 Y C 0.230 176.166 175.900 0.060 0.000 0.965 186 Y CA -0.770 57.381 58.100 0.086 0.000 1.067 186 Y CB 2.314 40.852 38.460 0.129 0.000 1.199 186 Y HN 0.395 nan 8.280 nan 0.000 0.450 187 T N 5.162 119.836 114.554 0.200 0.000 2.861 187 T HA 0.756 5.106 4.350 0.000 0.000 0.287 187 T C -1.367 173.422 174.700 0.148 0.000 1.003 187 T CA -0.510 61.675 62.100 0.142 0.000 0.977 187 T CB 0.575 69.496 68.868 0.088 0.000 0.996 187 T HN 0.664 nan 8.240 nan 0.000 0.448 188 I N 3.075 123.727 120.570 0.137 0.000 2.827 188 I HA 0.770 4.940 4.170 0.000 0.000 0.298 188 I C -1.463 174.730 176.117 0.126 0.000 1.235 188 I CA -0.659 60.714 61.300 0.122 0.000 1.021 188 I CB 1.903 39.974 38.000 0.119 0.000 1.259 188 I HN 0.880 nan 8.210 nan 0.000 0.427 189 A N 4.408 127.292 122.820 0.105 0.000 2.612 189 A HA 0.804 5.124 4.320 0.000 0.000 0.293 189 A C -1.958 175.678 177.584 0.085 0.000 1.075 189 A CA -0.378 51.728 52.037 0.114 0.000 0.680 189 A CB 2.073 21.124 19.000 0.084 0.000 1.279 189 A HN 0.660 nan 8.150 nan 0.000 0.411 190 D N -0.552 119.905 120.400 0.095 0.000 2.694 190 D HA 0.429 5.069 4.640 0.000 0.000 0.260 190 D C -1.453 174.901 176.300 0.090 0.000 1.250 190 D CA -0.317 53.729 54.000 0.077 0.000 0.763 190 D CB 1.126 41.973 40.800 0.079 0.000 1.311 190 D HN 0.496 nan 8.370 nan 0.000 0.420 191 I N 1.228 121.839 120.570 0.069 0.000 2.365 191 I HA 0.463 4.634 4.170 0.000 0.000 0.291 191 I C -0.352 175.832 176.117 0.111 0.000 1.004 191 I CA -0.628 60.718 61.300 0.077 0.000 1.311 191 I CB 1.404 39.425 38.000 0.036 0.000 1.401 191 I HN 0.065 nan 8.210 nan 0.000 0.491 192 V N 5.146 125.172 119.914 0.187 0.000 2.612 192 V HA 0.212 4.332 4.120 0.000 0.000 0.301 192 V C -0.666 175.559 176.094 0.218 0.000 1.059 192 V CA -0.716 61.693 62.300 0.182 0.000 0.886 192 V CB 2.094 34.031 31.823 0.190 0.000 1.007 192 V HN 0.609 nan 8.190 nan 0.000 0.426 193 D N 4.104 124.571 120.400 0.112 0.000 2.411 193 D HA 0.324 4.964 4.640 0.000 0.000 0.225 193 D C 1.076 177.396 176.300 0.034 0.000 1.156 193 D CA -0.091 53.959 54.000 0.084 0.000 0.874 193 D CB 1.466 42.276 40.800 0.015 0.000 1.034 193 D HN 0.453 nan 8.370 nan 0.000 0.502 194 L N 3.182 124.430 121.223 0.042 0.000 2.083 194 L HA -0.142 4.198 4.340 0.000 0.000 0.209 194 L C 2.417 179.252 176.870 -0.058 0.000 1.083 194 L CA 0.892 55.732 54.840 -0.000 0.000 0.752 194 L CB -0.158 41.898 42.059 -0.005 0.000 0.899 194 L HN 0.368 nan 8.230 nan 0.000 0.433 195 K N -0.113 120.127 120.400 -0.266 0.000 2.097 195 K HA -0.229 4.091 4.320 0.000 0.000 0.206 195 K C 2.127 178.508 176.600 -0.364 0.000 1.049 195 K CA 1.291 57.148 56.287 -0.716 0.000 0.933 195 K CB 0.119 32.138 32.500 -0.802 0.000 0.717 195 K HN 0.090 nan 8.250 nan 0.000 0.442 196 Q N -0.269 119.420 119.800 -0.186 0.000 2.369 196 Q HA -0.067 4.273 4.340 0.000 0.000 0.206 196 Q C 1.594 177.578 176.000 -0.027 0.000 0.963 196 Q CA 0.883 56.631 55.803 -0.092 0.000 0.894 196 Q CB 0.523 29.224 28.738 -0.063 0.000 0.965 196 Q HN 0.362 nan 8.270 nan 0.000 0.475 197 V N -4.665 115.248 119.914 -0.001 0.000 3.359 197 V HA 0.371 4.491 4.120 0.000 0.000 0.245 197 V C 0.533 176.683 176.094 0.094 0.000 1.247 197 V CA -0.023 62.296 62.300 0.032 0.000 1.145 197 V CB 0.215 32.043 31.823 0.009 0.000 0.906 197 V HN -0.002 nan 8.190 nan 0.000 0.464 198 L N 1.967 123.284 121.223 0.158 0.000 2.341 198 L HA 0.642 4.982 4.340 0.000 0.000 0.267 198 L C -2.524 174.607 176.870 0.434 0.000 1.009 198 L CA -2.075 52.906 54.840 0.235 0.000 0.819 198 L CB 2.628 44.810 42.059 0.205 0.000 1.323 198 L HN -0.006 nan 8.230 nan 0.000 0.425 199 P HA 0.130 nan 4.420 nan 0.000 0.275 199 P C -0.041 177.200 177.300 -0.098 0.000 1.266 199 P CA -0.326 62.904 63.100 0.217 0.000 0.793 199 P CB 0.931 32.664 31.700 0.054 0.000 1.074 200 E N -0.450 119.318 120.200 -0.720 0.000 2.049 200 E HA -0.092 4.258 4.350 0.000 0.000 0.198 200 E C 0.261 176.617 176.600 -0.407 0.000 1.007 200 E CA 1.367 57.140 56.400 -1.045 0.000 0.809 200 E CB -0.185 28.966 29.700 -0.915 0.000 0.749 200 E HN 0.379 nan 8.360 nan 0.000 0.450 201 S N 0.061 115.618 115.700 -0.239 0.000 2.475 201 S HA 0.442 4.912 4.470 0.000 0.000 0.298 201 S C -0.256 174.301 174.600 -0.073 0.000 1.119 201 S CA -0.847 57.281 58.200 -0.120 0.000 1.085 201 S CB 1.969 65.104 63.200 -0.108 0.000 1.028 201 S HN 0.170 nan 8.310 nan 0.000 0.489 202 V N 0.851 120.736 119.914 -0.048 0.000 3.156 202 V HA 0.666 4.786 4.120 0.000 0.000 0.310 202 V C -1.051 174.988 176.094 -0.091 0.000 1.234 202 V CA -1.242 61.025 62.300 -0.055 0.000 1.065 202 V CB 1.798 33.603 31.823 -0.031 0.000 1.088 202 V HN 0.799 nan 8.190 nan 0.000 0.451 203 N N -0.039 118.573 118.700 -0.146 0.000 2.372 203 N HA 0.704 5.444 4.740 0.000 0.000 0.285 203 N C -0.937 174.352 175.510 -0.369 0.000 1.008 203 N CA -0.654 52.275 53.050 -0.202 0.000 0.880 203 N CB 2.262 40.631 38.487 -0.198 0.000 1.239 203 N HN 0.897 nan 8.380 nan 0.000 0.484 204 V N -0.174 119.526 119.914 -0.356 0.000 2.483 204 V HA 1.036 5.156 4.120 0.000 0.000 0.295 204 V C 0.485 176.273 176.094 -0.510 0.000 1.035 204 V CA -0.292 61.672 62.300 -0.560 0.000 0.896 204 V CB 0.926 32.476 31.823 -0.455 0.000 0.986 204 V HN 0.757 nan 8.190 nan 0.000 0.447 205 G N 2.682 110.868 108.800 -1.023 0.000 2.494 205 G HA2 0.670 4.630 3.960 0.000 0.000 0.308 205 G HA3 0.670 4.630 3.960 0.000 0.000 0.308 205 G C -1.867 172.375 174.900 -1.097 0.000 1.263 205 G CA -0.736 43.837 45.100 -0.880 0.000 0.840 205 G HN 0.672 nan 8.290 nan 0.000 0.479 206 F N -0.370 119.414 119.950 -0.277 0.000 2.611 206 F HA 0.883 5.410 4.527 0.000 0.000 0.324 206 F C 0.493 176.373 175.800 0.133 0.000 1.061 206 F CA -0.790 57.158 58.000 -0.086 0.000 0.954 206 F CB 2.552 41.344 39.000 -0.346 0.000 1.301 206 F HN 0.600 nan 8.300 nan 0.000 0.482 207 S N 0.224 116.061 115.700 0.228 0.000 2.547 207 S HA 0.900 5.371 4.470 0.000 0.000 0.270 207 S C -1.642 172.933 174.600 -0.041 0.000 1.150 207 S CA -0.167 58.056 58.200 0.038 0.000 0.850 207 S CB 1.495 64.597 63.200 -0.164 0.000 1.118 207 S HN 1.235 nan 8.310 nan 0.000 0.461 208 A N 1.308 124.087 122.820 -0.068 0.000 2.602 208 A HA 1.033 5.353 4.320 0.000 0.000 0.290 208 A C -1.038 176.495 177.584 -0.084 0.000 1.114 208 A CA -0.162 51.768 52.037 -0.177 0.000 0.683 208 A CB 0.980 19.741 19.000 -0.399 0.000 1.281 208 A HN 1.959 nan 8.150 nan 0.000 0.416 209 A N -0.416 122.340 122.820 -0.107 0.000 2.612 209 A HA 0.917 5.237 4.320 0.000 0.000 0.293 209 A C -0.233 177.421 177.584 0.115 0.000 1.075 209 A CA 0.217 52.268 52.037 0.022 0.000 0.680 209 A CB 0.944 19.959 19.000 0.026 0.000 1.279 209 A HN 2.225 nan 8.150 nan 0.000 0.411 210 T N -1.303 113.331 114.554 0.133 0.000 2.905 210 T HA 0.741 5.091 4.350 0.000 0.000 0.283 210 T C 0.757 175.501 174.700 0.073 0.000 1.031 210 T CA -0.125 62.088 62.100 0.188 0.000 1.002 210 T CB 0.948 69.951 68.868 0.226 0.000 1.200 210 T HN 1.933 nan 8.240 nan 0.000 0.560 211 G N 0.302 109.165 108.800 0.104 0.000 2.224 211 G HA2 0.273 4.233 3.960 0.000 0.000 0.239 211 G HA3 0.273 4.233 3.960 0.000 0.000 0.239 211 G C -0.396 174.463 174.900 -0.069 0.000 1.240 211 G CA -0.113 45.003 45.100 0.026 0.000 0.896 211 G HN 0.851 nan 8.290 nan 0.000 0.496 212 D N 2.118 122.409 120.400 -0.181 0.000 2.302 212 D HA 0.306 4.946 4.640 0.000 0.000 0.248 212 D C -1.062 175.020 176.300 -0.363 0.000 1.094 212 D CA -1.583 52.251 54.000 -0.276 0.000 0.897 212 D CB 1.559 42.230 40.800 -0.214 0.000 1.200 212 D HN 0.054 nan 8.370 nan 0.000 0.429 213 P HA -0.145 nan 4.420 nan 0.000 0.217 213 P C 0.745 177.924 177.300 -0.202 0.000 1.148 213 P CA 1.010 63.640 63.100 -0.784 0.000 0.828 213 P CB 0.046 31.320 31.700 -0.710 0.000 0.783 214 S N -1.815 113.790 115.700 -0.158 0.000 2.723 214 S HA 0.054 4.524 4.470 0.000 0.000 0.231 214 S C 1.691 176.278 174.600 -0.021 0.000 0.967 214 S CA 0.799 58.961 58.200 -0.064 0.000 0.958 214 S CB -1.250 61.911 63.200 -0.065 0.000 0.778 214 S HN 0.231 nan 8.310 nan 0.000 0.537 215 G N 0.433 109.240 108.800 0.012 0.000 3.079 215 G HA2 0.287 4.247 3.960 0.000 0.000 0.233 215 G HA3 0.287 4.247 3.960 0.000 0.000 0.233 215 G C 0.612 175.596 174.900 0.140 0.000 1.062 215 G CA -0.176 44.953 45.100 0.049 0.000 0.809 215 G HN 0.403 nan 8.290 nan 0.000 0.535 216 K N -1.444 119.090 120.400 0.223 0.000 3.564 216 K HA -0.174 4.146 4.320 0.000 0.000 0.278 216 K C -0.022 176.657 176.600 0.132 0.000 1.048 216 K CA 1.378 57.797 56.287 0.219 0.000 1.109 216 K CB -0.922 31.639 32.500 0.101 0.000 1.405 216 K HN 0.341 nan 8.250 nan 0.000 0.452 217 Q N 1.332 121.208 119.800 0.127 0.000 2.369 217 Q HA 0.104 4.444 4.340 0.000 0.000 0.247 217 Q C 0.828 176.742 176.000 -0.143 0.000 1.083 217 Q CA 0.507 56.275 55.803 -0.058 0.000 0.905 217 Q CB 1.106 29.778 28.738 -0.110 0.000 1.305 217 Q HN 0.250 nan 8.270 nan 0.000 0.465 218 R N 2.673 122.838 120.500 -0.558 0.000 2.280 218 R HA -0.038 4.302 4.340 0.000 0.000 0.207 218 R C 0.236 176.136 176.300 -0.667 0.000 1.043 218 R CA 0.774 56.236 56.100 -1.063 0.000 1.006 218 R CB 0.462 30.008 30.300 -1.256 0.000 0.885 218 R HN 0.360 nan 8.270 nan 0.000 0.467 219 N N 0.100 118.485 118.700 -0.525 0.000 2.336 219 N HA 0.076 4.816 4.740 0.000 0.000 0.189 219 N C -0.606 174.814 175.510 -0.149 0.000 1.113 219 N CA 0.448 53.164 53.050 -0.556 0.000 0.858 219 N CB 1.016 39.209 38.487 -0.490 0.000 0.970 219 N HN 0.144 nan 8.380 nan 0.000 0.471 220 A N 0.374 123.165 122.820 -0.049 0.000 2.990 220 A HA 0.419 4.739 4.320 0.000 0.000 0.282 220 A C 0.468 178.172 177.584 0.200 0.000 1.688 220 A CA 0.081 52.200 52.037 0.136 0.000 1.391 220 A CB -0.430 18.695 19.000 0.208 0.000 1.112 220 A HN 0.082 nan 8.150 nan 0.000 0.588 221 T N 0.287 114.984 114.554 0.238 0.000 2.718 221 T HA 0.628 4.978 4.350 0.000 0.000 0.306 221 T C -1.511 173.318 174.700 0.214 0.000 1.485 221 T CA 0.073 62.325 62.100 0.253 0.000 0.997 221 T CB 1.281 70.314 68.868 0.275 0.000 1.504 221 T HN 0.936 nan 8.240 nan 0.000 0.497 222 E N -0.472 119.784 120.200 0.094 0.000 2.429 222 E HA 0.462 4.812 4.350 0.000 0.000 0.277 222 E C -1.256 175.200 176.600 -0.239 0.000 1.130 222 E CA -1.077 55.288 56.400 -0.058 0.000 0.875 222 E CB 0.388 30.049 29.700 -0.065 0.000 1.443 222 E HN 0.738 nan 8.360 nan 0.000 0.444 223 T N -1.617 112.773 114.554 -0.273 0.000 2.881 223 T HA 0.563 4.913 4.350 0.000 0.000 0.278 223 T C -0.435 173.944 174.700 -0.536 0.000 0.982 223 T CA -0.546 61.394 62.100 -0.267 0.000 0.989 223 T CB 0.646 69.459 68.868 -0.092 0.000 1.058 223 T HN 0.583 nan 8.240 nan 0.000 0.529 224 H N -0.285 118.814 119.070 0.048 0.000 2.750 224 H HA 0.338 4.894 4.556 0.000 0.000 0.261 224 H C -1.243 174.074 175.328 -0.017 0.000 1.387 224 H CA -0.786 55.272 56.048 0.016 0.000 1.557 224 H CB 0.432 30.188 29.762 -0.010 0.000 1.756 224 H HN 0.554 nan 8.280 nan 0.000 0.580 225 D N 2.090 122.548 120.400 0.097 0.000 2.163 225 D HA 0.281 4.921 4.640 0.000 0.000 0.248 225 D C -0.113 176.216 176.300 0.048 0.000 1.035 225 D CA -0.556 53.472 54.000 0.047 0.000 0.872 225 D CB 2.754 43.594 40.800 0.067 0.000 1.183 225 D HN 0.232 nan 8.370 nan 0.000 0.445 226 I N 2.945 123.479 120.570 -0.060 0.000 2.359 226 I HA -0.003 4.167 4.170 0.000 0.000 0.284 226 I C 1.158 177.428 176.117 0.254 0.000 1.018 226 I CA -0.371 60.886 61.300 -0.071 0.000 1.173 226 I CB 1.347 38.974 38.000 -0.622 0.000 1.326 226 I HN 0.206 nan 8.210 nan 0.000 0.462 227 L N 3.464 124.843 121.223 0.260 0.000 2.005 227 L HA 0.037 4.378 4.340 0.000 0.000 0.207 227 L C 1.044 178.069 176.870 0.257 0.000 1.072 227 L CA 1.331 56.324 54.840 0.254 0.000 0.744 227 L CB -1.321 40.824 42.059 0.142 0.000 0.895 227 L HN 0.691 nan 8.230 nan 0.000 0.433 228 S N -3.607 112.267 115.700 0.289 0.000 2.732 228 S HA 0.596 5.066 4.470 0.000 0.000 0.293 228 S C -1.739 173.232 174.600 0.618 0.000 1.159 228 S CA -0.692 57.657 58.200 0.248 0.000 0.847 228 S CB 2.754 66.043 63.200 0.149 0.000 1.169 228 S HN 0.187 nan 8.310 nan 0.000 0.501 229 W N 1.295 122.828 121.300 0.389 0.000 4.179 229 W HA 0.572 5.232 4.660 -0.000 0.000 0.279 229 W C -1.686 175.083 176.519 0.415 0.000 1.268 229 W CA -0.352 57.334 57.345 0.569 0.000 1.284 229 W CB 1.026 31.014 29.460 0.881 0.000 1.216 229 W HN 1.185 nan 8.180 nan 0.000 0.509 230 S N 4.393 120.195 115.700 0.170 0.000 2.548 230 S HA 0.897 5.367 4.470 0.000 0.000 0.286 230 S C -1.602 172.746 174.600 -0.421 0.000 1.098 230 S CA -0.665 57.382 58.200 -0.256 0.000 0.930 230 S CB 2.704 65.839 63.200 -0.108 0.000 1.070 230 S HN 0.687 nan 8.310 nan 0.000 0.480 231 F N 1.050 120.374 119.950 -1.045 0.000 2.596 231 F HA 0.718 5.245 4.527 -0.000 0.000 0.311 231 F C -0.826 174.582 175.800 -0.654 0.000 1.116 231 F CA -0.044 57.407 58.000 -0.914 0.000 0.957 231 F CB 2.104 40.187 39.000 -1.528 0.000 1.250 231 F HN 0.819 nan 8.300 nan 0.000 0.444 232 S N 4.045 119.270 115.700 -0.791 0.000 2.548 232 S HA 0.936 5.406 4.470 0.000 0.000 0.276 232 S C -1.497 172.793 174.600 -0.518 0.000 1.129 232 S CA -0.059 57.857 58.200 -0.473 0.000 0.931 232 S CB 1.357 64.392 63.200 -0.275 0.000 1.068 232 S HN 1.225 nan 8.310 nan 0.000 0.480 233 A N 2.666 125.345 122.820 -0.235 0.000 2.539 233 A HA 0.883 5.203 4.320 0.000 0.000 0.296 233 A C -1.075 176.533 177.584 0.040 0.000 1.073 233 A CA -0.691 51.318 52.037 -0.048 0.000 0.700 233 A CB 1.911 20.963 19.000 0.087 0.000 1.296 233 A HN 0.784 nan 8.150 nan 0.000 0.405 234 S N 0.896 116.645 115.700 0.081 0.000 2.672 234 S HA 0.526 4.996 4.470 0.000 0.000 0.291 234 S C -1.125 173.538 174.600 0.106 0.000 1.145 234 S CA -0.342 57.902 58.200 0.073 0.000 1.013 234 S CB 1.178 64.401 63.200 0.039 0.000 1.017 234 S HN 0.644 nan 8.310 nan 0.000 0.487 235 L N 5.594 126.880 121.223 0.105 0.000 2.262 235 L HA 0.377 4.717 4.340 0.000 0.000 0.288 235 L C -1.315 175.607 176.870 0.087 0.000 1.035 235 L CA -2.402 52.509 54.840 0.117 0.000 0.820 235 L CB 1.927 44.057 42.059 0.118 0.000 1.204 235 L HN 0.456 nan 8.230 nan 0.000 0.424 236 P HA -0.095 nan 4.420 nan 0.000 0.216 236 P C 0.616 177.952 177.300 0.060 0.000 1.150 236 P CA 0.767 63.904 63.100 0.062 0.000 0.837 236 P CB 0.355 32.091 31.700 0.060 0.000 0.786 237 G N 0.000 108.845 108.800 0.074 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.140 45.100 0.067 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925