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 2dtw_1_C 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 0.000 176.629 176.600 0.048 0.000 0.988 1 K CA 0.000 56.313 56.287 0.043 0.000 0.838 1 K CB 0.000 32.530 32.500 0.050 0.000 1.064 2 T N 2.691 117.268 114.554 0.038 0.000 2.812 2 T HA 0.767 5.117 4.350 0.001 0.000 0.282 2 T C 0.084 174.805 174.700 0.036 0.000 0.990 2 T CA -0.508 61.611 62.100 0.031 0.000 0.960 2 T CB 0.157 69.030 68.868 0.009 0.000 0.948 2 T HN 0.996 nan 8.240 nan 0.000 0.438 3 I N 0.639 121.239 120.570 0.049 0.000 2.569 3 I HA 0.923 5.093 4.170 0.001 0.000 0.296 3 I C -0.486 175.644 176.117 0.022 0.000 1.028 3 I CA -0.789 60.554 61.300 0.071 0.000 1.082 3 I CB 2.286 40.372 38.000 0.144 0.000 1.264 3 I HN 0.650 nan 8.210 nan 0.000 0.429 4 S N 4.922 120.622 115.700 0.000 0.000 2.537 4 S HA 0.840 5.311 4.470 0.001 0.000 0.270 4 S C -0.968 173.586 174.600 -0.078 0.000 1.142 4 S CA -0.706 57.416 58.200 -0.130 0.000 0.870 4 S CB 1.695 64.805 63.200 -0.149 0.000 1.112 4 S HN 0.974 nan 8.310 nan 0.000 0.466 5 F N -0.291 119.517 119.950 -0.236 0.000 2.619 5 F HA 0.882 5.409 4.527 0.000 0.000 0.308 5 F C -1.114 174.423 175.800 -0.440 0.000 1.097 5 F CA -0.977 56.795 58.000 -0.379 0.000 0.953 5 F CB 1.175 39.842 39.000 -0.555 0.000 1.287 5 F HN 0.740 nan 8.300 nan 0.000 0.446 6 N N 1.045 119.609 118.700 -0.228 0.000 2.262 6 N HA 0.742 5.483 4.740 0.001 0.000 0.295 6 N C -2.262 173.012 175.510 -0.393 0.000 1.161 6 N CA -0.684 52.234 53.050 -0.219 0.000 0.767 6 N CB 1.757 40.166 38.487 -0.130 0.000 1.499 6 N HN 0.586 nan 8.380 nan 0.000 0.476 7 F N 1.418 121.409 119.950 0.070 0.000 2.902 7 F HA 0.399 4.927 4.527 0.000 0.000 0.368 7 F C 0.931 176.646 175.800 -0.142 0.000 1.202 7 F CA -0.687 57.289 58.000 -0.040 0.000 1.109 7 F CB 1.194 40.141 39.000 -0.089 0.000 1.418 7 F HN 0.573 nan 8.300 nan 0.000 0.527 8 N N 1.191 119.926 118.700 0.058 0.000 2.331 8 N HA -0.056 4.684 4.740 0.001 0.000 0.180 8 N C 0.144 175.605 175.510 -0.082 0.000 1.019 8 N CA 0.499 53.553 53.050 0.008 0.000 0.881 8 N CB 0.293 38.795 38.487 0.025 0.000 0.972 8 N HN 0.542 nan 8.380 nan 0.000 0.435 9 Q N -0.209 119.499 119.800 -0.153 0.000 2.575 9 Q HA 0.228 4.568 4.340 0.001 0.000 0.290 9 Q C -1.784 174.019 176.000 -0.328 0.000 0.963 9 Q CA -0.635 55.011 55.803 -0.261 0.000 0.783 9 Q CB 0.712 29.354 28.738 -0.160 0.000 1.467 9 Q HN -0.053 nan 8.270 nan 0.000 0.402 10 F N 1.297 121.279 119.950 0.054 0.000 2.411 10 F HA 0.428 4.956 4.527 0.001 0.000 0.352 10 F C 0.174 175.987 175.800 0.023 0.000 1.123 10 F CA -0.592 57.459 58.000 0.086 0.000 1.044 10 F CB 1.073 40.073 39.000 -0.000 0.000 1.135 10 F HN 0.482 nan 8.300 nan 0.000 0.461 11 H N 0.316 119.522 119.070 0.226 0.000 2.505 11 H HA 0.350 4.906 4.556 0.000 0.000 0.358 11 H C -0.256 175.150 175.328 0.130 0.000 1.304 11 H CA -0.711 55.427 56.048 0.150 0.000 1.393 11 H CB 0.531 30.370 29.762 0.128 0.000 1.591 11 H HN 0.526 nan 8.280 nan 0.000 0.595 12 Q N -0.167 119.765 119.800 0.222 0.000 2.260 12 Q HA 0.305 4.646 4.340 0.001 0.000 0.238 12 Q C 0.477 176.549 176.000 0.121 0.000 0.948 12 Q CA 0.229 56.112 55.803 0.133 0.000 0.895 12 Q CB 0.763 29.556 28.738 0.092 0.000 1.218 12 Q HN 0.965 nan 8.270 nan 0.000 0.470 13 N N 0.880 119.627 118.700 0.079 0.000 2.740 13 N HA -0.211 4.530 4.740 0.001 0.000 0.248 13 N C -0.202 175.349 175.510 0.069 0.000 1.062 13 N CA 1.195 54.279 53.050 0.058 0.000 0.704 13 N CB -1.818 36.698 38.487 0.048 0.000 0.968 13 N HN 0.580 nan 8.380 nan 0.000 0.547 14 E N 0.040 120.297 120.200 0.095 0.000 2.351 14 E HA 0.256 4.607 4.350 0.001 0.000 0.266 14 E C 0.996 177.639 176.600 0.073 0.000 1.031 14 E CA 0.188 56.661 56.400 0.122 0.000 0.911 14 E CB 0.405 30.208 29.700 0.173 0.000 0.986 14 E HN 0.614 nan 8.360 nan 0.000 0.446 15 E N 2.964 123.200 120.200 0.060 0.000 2.285 15 E HA -0.119 4.231 4.350 0.001 0.000 0.194 15 E C 0.943 177.535 176.600 -0.014 0.000 0.997 15 E CA 0.408 56.816 56.400 0.013 0.000 0.845 15 E CB 0.305 30.004 29.700 -0.001 0.000 0.782 15 E HN 0.582 nan 8.360 nan 0.000 0.491 16 Q N -0.199 119.634 119.800 0.056 0.000 2.432 16 Q HA 0.104 4.444 4.340 0.001 0.000 0.205 16 Q C 0.652 176.622 176.000 -0.050 0.000 0.945 16 Q CA 0.488 56.291 55.803 0.001 0.000 0.924 16 Q CB 0.526 29.448 28.738 0.306 0.000 1.016 16 Q HN 0.272 nan 8.270 nan 0.000 0.503 17 L N 0.679 121.909 121.223 0.012 0.000 2.334 17 L HA 0.429 4.769 4.340 0.001 0.000 0.273 17 L C -0.049 176.796 176.870 -0.042 0.000 1.013 17 L CA -0.636 54.197 54.840 -0.011 0.000 0.816 17 L CB 1.828 43.873 42.059 -0.025 0.000 1.278 17 L HN -0.208 nan 8.230 nan 0.000 0.431 18 K N 2.931 123.307 120.400 -0.040 0.000 2.425 18 K HA 0.498 4.818 4.320 0.001 0.000 0.259 18 K C -1.512 175.072 176.600 -0.027 0.000 0.978 18 K CA -0.700 55.562 56.287 -0.042 0.000 0.883 18 K CB 1.043 33.511 32.500 -0.055 0.000 1.110 18 K HN 0.302 nan 8.250 nan 0.000 0.436 19 L N 3.467 124.671 121.223 -0.030 0.000 2.334 19 L HA 0.388 4.728 4.340 0.001 0.000 0.277 19 L C -0.048 176.808 176.870 -0.022 0.000 1.075 19 L CA 0.022 54.844 54.840 -0.031 0.000 0.804 19 L CB 1.513 43.548 42.059 -0.040 0.000 1.174 19 L HN 0.615 nan 8.230 nan 0.000 0.438 20 Q N 2.819 122.609 119.800 -0.017 0.000 2.397 20 Q HA 0.616 4.957 4.340 0.001 0.000 0.275 20 Q C -0.341 175.649 176.000 -0.017 0.000 1.090 20 Q CA -0.974 54.819 55.803 -0.016 0.000 0.809 20 Q CB 2.655 31.388 28.738 -0.010 0.000 1.362 20 Q HN 0.431 nan 8.270 nan 0.000 0.431 21 R N 0.639 121.128 120.500 -0.018 0.000 3.923 21 R HA -0.221 4.119 4.340 0.001 0.000 0.400 21 R C 0.337 176.630 176.300 -0.013 0.000 0.241 21 R CA 1.768 57.858 56.100 -0.017 0.000 1.284 21 R CB -1.451 28.836 30.300 -0.022 0.000 1.006 21 R HN 0.851 nan 8.270 nan 0.000 0.559 22 D N 1.602 121.997 120.400 -0.010 0.000 2.363 22 D HA 0.150 4.790 4.640 0.001 0.000 0.220 22 D C 0.468 176.764 176.300 -0.006 0.000 0.994 22 D CA 0.958 54.957 54.000 -0.001 0.000 0.890 22 D CB -0.248 40.559 40.800 0.012 0.000 0.906 22 D HN 0.526 nan 8.370 nan 0.000 0.530 23 A N 1.543 124.353 122.820 -0.018 0.000 2.520 23 A HA 0.327 4.648 4.320 0.001 0.000 0.245 23 A C 0.684 178.244 177.584 -0.040 0.000 1.072 23 A CA 0.065 52.080 52.037 -0.036 0.000 0.761 23 A CB -0.001 18.969 19.000 -0.050 0.000 1.004 23 A HN 0.287 nan 8.150 nan 0.000 0.499 24 R N 1.257 121.728 120.500 -0.049 0.000 2.734 24 R HA 0.738 5.079 4.340 0.001 0.000 0.271 24 R C -1.687 174.580 176.300 -0.054 0.000 1.021 24 R CA -0.911 55.165 56.100 -0.040 0.000 0.893 24 R CB 1.098 31.390 30.300 -0.014 0.000 1.244 24 R HN 0.400 nan 8.270 nan 0.000 0.464 25 I N 2.419 122.970 120.570 -0.031 0.000 2.339 25 I HA 0.237 4.407 4.170 0.001 0.000 0.290 25 I C 0.454 176.582 176.117 0.017 0.000 0.994 25 I CA -0.680 60.613 61.300 -0.012 0.000 1.191 25 I CB 1.975 39.990 38.000 0.024 0.000 1.343 25 I HN 0.874 nan 8.210 nan 0.000 0.458 26 S N 3.554 119.267 115.700 0.023 0.000 2.624 26 S HA 0.192 4.663 4.470 0.001 0.000 0.263 26 S C 1.124 175.745 174.600 0.035 0.000 1.287 26 S CA -0.548 57.668 58.200 0.027 0.000 0.990 26 S CB 1.367 64.583 63.200 0.026 0.000 0.950 26 S HN 0.609 nan 8.310 nan 0.000 0.561 27 S N 1.798 117.515 115.700 0.029 0.000 2.382 27 S HA -0.121 4.349 4.470 0.001 0.000 0.228 27 S C 1.433 176.046 174.600 0.023 0.000 1.027 27 S CA 1.245 59.462 58.200 0.027 0.000 0.991 27 S CB -0.766 62.447 63.200 0.023 0.000 0.823 27 S HN 0.923 nan 8.310 nan 0.000 0.469 28 N N 1.146 119.860 118.700 0.022 0.000 2.375 28 N HA 0.062 4.802 4.740 0.001 0.000 0.220 28 N C -0.296 175.227 175.510 0.021 0.000 1.170 28 N CA 0.548 53.608 53.050 0.017 0.000 0.833 28 N CB -0.551 37.946 38.487 0.017 0.000 1.069 28 N HN 0.198 nan 8.380 nan 0.000 0.479 29 S N -2.580 113.137 115.700 0.029 0.000 3.672 29 S HA -0.167 4.304 4.470 0.001 0.000 0.319 29 S C 0.070 174.766 174.600 0.160 0.000 1.151 29 S CA 0.586 58.819 58.200 0.054 0.000 0.911 29 S CB -2.989 60.184 63.200 -0.045 0.000 0.939 29 S HN 0.777 nan 8.310 nan 0.000 0.524 30 V N -1.737 118.261 119.914 0.141 0.000 2.581 30 V HA 0.874 4.994 4.120 0.001 0.000 0.303 30 V C 0.103 176.235 176.094 0.065 0.000 1.041 30 V CA -1.379 61.026 62.300 0.175 0.000 0.907 30 V CB 1.843 33.726 31.823 0.099 0.000 0.994 30 V HN 0.426 nan 8.190 nan 0.000 0.442 31 L N 4.180 125.358 121.223 -0.075 0.000 2.295 31 L HA 0.510 4.850 4.340 0.001 0.000 0.288 31 L C 0.221 176.972 176.870 -0.198 0.000 1.079 31 L CA 0.340 54.967 54.840 -0.355 0.000 0.830 31 L CB 0.002 41.476 42.059 -0.975 0.000 1.200 31 L HN 0.856 nan 8.230 nan 0.000 0.438 32 E N 5.612 125.745 120.200 -0.112 0.000 2.046 32 E HA 0.142 4.492 4.350 0.001 0.000 0.279 32 E C 0.769 177.339 176.600 -0.049 0.000 0.989 32 E CA -0.177 56.194 56.400 -0.049 0.000 0.798 32 E CB 1.079 30.773 29.700 -0.011 0.000 1.086 32 E HN 0.717 nan 8.360 nan 0.000 0.399 33 L N 1.883 123.084 121.223 -0.036 0.000 2.093 33 L HA -0.064 4.276 4.340 0.001 0.000 0.208 33 L C 1.369 178.253 176.870 0.023 0.000 1.085 33 L CA 1.005 55.830 54.840 -0.026 0.000 0.755 33 L CB -0.372 41.669 42.059 -0.030 0.000 0.904 33 L HN 0.495 nan 8.230 nan 0.000 0.435 34 T N -3.042 111.566 114.554 0.091 0.000 2.932 34 T HA 0.291 4.641 4.350 0.001 0.000 0.289 34 T C -0.288 174.466 174.700 0.089 0.000 1.039 34 T CA -0.950 61.218 62.100 0.112 0.000 1.024 34 T CB 2.137 71.145 68.868 0.235 0.000 1.090 34 T HN -0.091 nan 8.240 nan 0.000 0.496 35 K N 0.713 121.162 120.400 0.082 0.000 2.491 35 K HA 0.301 4.621 4.320 0.001 0.000 0.279 35 K C -0.952 175.695 176.600 0.078 0.000 1.026 35 K CA -0.199 56.132 56.287 0.073 0.000 1.070 35 K CB 0.045 32.593 32.500 0.079 0.000 0.887 35 K HN 0.517 nan 8.250 nan 0.000 0.481 36 V N 6.329 126.277 119.914 0.057 0.000 2.488 36 V HA 0.359 4.479 4.120 0.001 0.000 0.293 36 V C -1.214 174.905 176.094 0.043 0.000 1.027 36 V CA -0.680 61.650 62.300 0.049 0.000 0.862 36 V CB 1.669 33.510 31.823 0.030 0.000 1.008 36 V HN 0.525 nan 8.190 nan 0.000 0.428 37 V N 3.326 123.270 119.914 0.049 0.000 2.384 37 V HA 0.634 4.754 4.120 0.001 0.000 0.287 37 V C 0.180 176.296 176.094 0.036 0.000 1.020 37 V CA -0.055 62.270 62.300 0.042 0.000 0.850 37 V CB 0.752 32.604 31.823 0.047 0.000 0.987 37 V HN 1.061 nan 8.190 nan 0.000 0.436 38 N N 3.796 122.512 118.700 0.027 0.000 2.738 38 N HA -0.162 4.578 4.740 0.001 0.000 0.249 38 N C 1.055 176.577 175.510 0.020 0.000 1.047 38 N CA 0.645 53.708 53.050 0.022 0.000 0.707 38 N CB -1.194 37.307 38.487 0.024 0.000 0.937 38 N HN 1.959 nan 8.380 nan 0.000 0.545 39 G N -1.959 106.850 108.800 0.015 0.000 2.166 39 G HA2 -0.306 3.654 3.960 0.001 0.000 0.260 39 G HA3 -0.306 3.654 3.960 0.001 0.000 0.260 39 G C 0.005 174.904 174.900 -0.003 0.000 0.986 39 G CA 0.465 45.567 45.100 0.004 0.000 0.683 39 G HN 0.485 nan 8.290 nan 0.000 0.527 40 V N 2.274 122.200 119.914 0.020 0.000 2.444 40 V HA 0.548 4.669 4.120 0.001 0.000 0.294 40 V C -1.833 174.296 176.094 0.058 0.000 1.022 40 V CA -1.638 60.683 62.300 0.035 0.000 0.850 40 V CB 2.441 34.319 31.823 0.092 0.000 0.992 40 V HN 0.173 nan 8.190 nan 0.000 0.426 41 P HA 0.276 nan 4.420 nan 0.000 0.275 41 P C -0.371 177.030 177.300 0.170 0.000 1.227 41 P CA 0.063 63.212 63.100 0.082 0.000 0.781 41 P CB 1.148 32.865 31.700 0.028 0.000 0.906 42 T N -0.013 114.648 114.554 0.177 0.000 2.950 42 T HA 0.584 4.934 4.350 0.001 0.000 0.288 42 T C 0.173 175.069 174.700 0.327 0.000 1.035 42 T CA -0.722 61.519 62.100 0.234 0.000 1.028 42 T CB 0.943 69.944 68.868 0.221 0.000 1.109 42 T HN 0.530 nan 8.240 nan 0.000 0.514 43 W N 1.151 122.488 121.300 0.062 0.000 2.030 43 W HA 0.468 5.128 4.660 0.001 0.000 0.412 43 W C 0.330 176.864 176.519 0.025 0.000 1.715 43 W CA -1.432 55.938 57.345 0.042 0.000 1.895 43 W CB -1.377 28.094 29.460 0.019 0.000 1.381 43 W HN 0.877 nan 8.180 nan 0.000 0.717 44 N N 0.011 118.558 118.700 -0.256 0.000 2.727 44 N HA -0.245 4.495 4.740 0.001 0.000 0.249 44 N C -1.239 174.185 175.510 -0.143 0.000 1.048 44 N CA 1.265 54.065 53.050 -0.417 0.000 0.714 44 N CB -1.248 36.778 38.487 -0.769 0.000 0.959 44 N HN 0.697 nan 8.380 nan 0.000 0.544 45 S N -0.660 115.020 115.700 -0.033 0.000 2.513 45 S HA 0.824 5.295 4.470 0.001 0.000 0.299 45 S C -0.748 173.849 174.600 -0.004 0.000 1.087 45 S CA 0.011 58.216 58.200 0.007 0.000 1.012 45 S CB 1.506 64.749 63.200 0.072 0.000 1.044 45 S HN 0.248 nan 8.310 nan 0.000 0.485 46 T N 2.424 116.969 114.554 -0.014 0.000 2.993 46 T HA 0.739 5.089 4.350 0.001 0.000 0.312 46 T C -0.419 174.268 174.700 -0.021 0.000 1.115 46 T CA -0.693 61.392 62.100 -0.025 0.000 1.027 46 T CB 1.590 70.434 68.868 -0.040 0.000 1.116 46 T HN 0.923 nan 8.240 nan 0.000 0.464 47 G N 1.738 110.523 108.800 -0.026 0.000 2.720 47 G HA2 0.749 4.709 3.960 0.001 0.000 0.295 47 G HA3 0.749 4.709 3.960 0.001 0.000 0.295 47 G C -1.742 173.145 174.900 -0.023 0.000 1.437 47 G CA -0.906 44.181 45.100 -0.022 0.000 0.886 47 G HN 0.645 nan 8.290 nan 0.000 0.509 48 R N -0.711 119.784 120.500 -0.009 0.000 2.808 48 R HA 0.832 5.173 4.340 0.001 0.000 0.272 48 R C -0.983 175.334 176.300 0.028 0.000 0.995 48 R CA -0.866 55.253 56.100 0.031 0.000 0.917 48 R CB 2.650 32.981 30.300 0.052 0.000 1.217 48 R HN 0.878 nan 8.270 nan 0.000 0.471 49 A N 2.274 125.134 122.820 0.067 0.000 2.446 49 A HA 0.532 4.852 4.320 0.001 0.000 0.282 49 A C -1.464 176.161 177.584 0.068 0.000 1.102 49 A CA -0.616 51.441 52.037 0.033 0.000 0.737 49 A CB 0.947 19.927 19.000 -0.032 0.000 1.212 49 A HN 0.307 nan 8.150 nan 0.000 0.434 50 L N 1.830 123.081 121.223 0.046 0.000 2.334 50 L HA 0.406 4.747 4.340 0.001 0.000 0.273 50 L C -0.234 176.696 176.870 0.099 0.000 1.013 50 L CA -0.617 54.238 54.840 0.025 0.000 0.816 50 L CB 1.242 43.282 42.059 -0.032 0.000 1.278 50 L HN 0.788 nan 8.230 nan 0.000 0.431 51 Y N 1.487 121.798 120.300 0.018 0.000 2.544 51 Y HA 0.178 4.728 4.550 0.000 0.000 0.330 51 Y C 1.288 177.121 175.900 -0.112 0.000 1.136 51 Y CA 0.231 58.280 58.100 -0.085 0.000 1.417 51 Y CB 1.261 39.557 38.460 -0.274 0.000 1.229 51 Y HN 0.779 nan 8.280 nan 0.000 0.532 52 A N 5.850 128.320 122.820 -0.584 0.000 1.917 52 A HA -0.165 4.155 4.320 0.001 0.000 0.219 52 A C 1.054 178.393 177.584 -0.408 0.000 1.182 52 A CA 1.419 53.194 52.037 -0.437 0.000 0.633 52 A CB -0.422 18.344 19.000 -0.389 0.000 0.819 52 A HN 0.720 nan 8.150 nan 0.000 0.448 53 K N 0.278 120.305 120.400 -0.620 0.000 2.110 53 K HA 0.377 4.698 4.320 0.001 0.000 0.263 53 K C -2.721 173.855 176.600 -0.039 0.000 0.975 53 K CA -2.148 53.986 56.287 -0.255 0.000 0.895 53 K CB 1.036 33.428 32.500 -0.180 0.000 1.060 53 K HN 0.185 nan 8.250 nan 0.000 0.448 54 P HA 0.061 nan 4.420 nan 0.000 0.278 54 P C -0.910 176.427 177.300 0.062 0.000 1.238 54 P CA -0.427 62.677 63.100 0.007 0.000 0.794 54 P CB 1.229 32.914 31.700 -0.024 0.000 0.955 55 V N 2.676 122.625 119.914 0.058 0.000 2.555 55 V HA 0.325 4.445 4.120 0.001 0.000 0.302 55 V C -0.397 175.741 176.094 0.073 0.000 1.038 55 V CA -0.835 61.524 62.300 0.098 0.000 0.887 55 V CB 1.566 33.464 31.823 0.126 0.000 0.991 55 V HN 0.596 nan 8.190 nan 0.000 0.434 56 Q N 3.682 123.531 119.800 0.082 0.000 2.337 56 Q HA 0.374 4.714 4.340 0.001 0.000 0.255 56 Q C 0.485 176.563 176.000 0.130 0.000 0.997 56 Q CA -0.163 55.675 55.803 0.057 0.000 0.925 56 Q CB 1.662 30.414 28.738 0.024 0.000 1.212 56 Q HN 0.945 nan 8.270 nan 0.000 0.436 57 V N 2.864 122.881 119.914 0.171 0.000 3.235 57 V HA 0.252 4.373 4.120 0.001 0.000 0.259 57 V C 0.269 176.618 176.094 0.425 0.000 1.133 57 V CA 0.015 62.493 62.300 0.297 0.000 1.128 57 V CB -0.869 31.144 31.823 0.316 0.000 0.757 57 V HN 0.727 nan 8.190 nan 0.000 0.469 58 W N -0.655 120.703 121.300 0.097 0.000 3.153 58 W HA 0.666 5.326 4.660 0.000 0.000 0.316 58 W C -2.513 174.046 176.519 0.067 0.000 1.255 58 W CA -1.150 56.248 57.345 0.089 0.000 1.192 58 W CB 1.330 30.843 29.460 0.090 0.000 1.400 58 W HN 0.025 nan 8.180 nan 0.000 0.568 59 D N 1.012 121.552 120.400 0.234 0.000 2.408 59 D HA 0.313 4.953 4.640 0.001 0.000 0.243 59 D C 1.104 177.473 176.300 0.114 0.000 1.075 59 D CA -0.220 53.791 54.000 0.019 0.000 0.832 59 D CB 2.181 43.019 40.800 0.063 0.000 1.162 59 D HN 0.365 nan 8.370 nan 0.000 0.515 60 S N 1.650 117.276 115.700 -0.124 0.000 2.481 60 S HA -0.114 4.356 4.470 0.001 0.000 0.231 60 S C 1.513 176.172 174.600 0.098 0.000 0.996 60 S CA 0.889 59.125 58.200 0.061 0.000 0.942 60 S CB -0.167 62.971 63.200 -0.104 0.000 0.768 60 S HN 0.465 nan 8.310 nan 0.000 0.520 61 T N 2.471 117.051 114.554 0.044 0.000 2.812 61 T HA -0.034 4.316 4.350 0.001 0.000 0.264 61 T C 2.172 176.914 174.700 0.070 0.000 1.042 61 T CA 1.856 63.984 62.100 0.047 0.000 1.140 61 T CB -0.613 68.268 68.868 0.021 0.000 0.870 61 T HN 0.848 nan 8.240 nan 0.000 0.445 62 T N -1.749 112.857 114.554 0.087 0.000 3.037 62 T HA 0.414 4.764 4.350 0.001 0.000 0.252 62 T C 1.917 176.689 174.700 0.121 0.000 1.073 62 T CA 0.911 63.065 62.100 0.090 0.000 1.091 62 T CB 0.039 68.955 68.868 0.081 0.000 0.935 62 T HN 0.493 nan 8.240 nan 0.000 0.488 63 G N 1.800 110.713 108.800 0.188 0.000 2.199 63 G HA2 -0.262 3.698 3.960 0.001 0.000 0.254 63 G HA3 -0.262 3.698 3.960 0.001 0.000 0.254 63 G C -0.070 174.955 174.900 0.207 0.000 0.982 63 G CA -0.039 45.193 45.100 0.221 0.000 0.632 63 G HN 0.689 nan 8.290 nan 0.000 0.529 64 N N -0.077 118.739 118.700 0.192 0.000 2.492 64 N HA 0.407 5.147 4.740 0.001 0.000 0.260 64 N C -0.072 175.585 175.510 0.245 0.000 1.215 64 N CA 0.088 53.240 53.050 0.170 0.000 0.923 64 N CB 1.423 39.989 38.487 0.132 0.000 1.092 64 N HN 0.123 nan 8.380 nan 0.000 0.448 65 V N 1.098 121.135 119.914 0.206 0.000 2.581 65 V HA 0.562 4.682 4.120 0.001 0.000 0.303 65 V C 0.275 176.523 176.094 0.256 0.000 1.041 65 V CA -0.920 61.539 62.300 0.265 0.000 0.907 65 V CB 1.531 33.481 31.823 0.211 0.000 0.994 65 V HN 0.759 nan 8.190 nan 0.000 0.442 66 A N 2.903 125.912 122.820 0.314 0.000 2.322 66 A HA 0.715 5.035 4.320 0.001 0.000 0.269 66 A C 0.282 178.082 177.584 0.360 0.000 1.094 66 A CA -0.197 52.015 52.037 0.292 0.000 0.807 66 A CB 0.541 19.718 19.000 0.296 0.000 1.047 66 A HN 0.757 nan 8.150 nan 0.000 0.487 67 S N -0.141 115.705 115.700 0.244 0.000 2.549 67 S HA 0.810 5.280 4.470 0.001 0.000 0.297 67 S C -0.784 173.939 174.600 0.205 0.000 1.115 67 S CA -0.265 58.035 58.200 0.167 0.000 1.059 67 S CB 0.831 64.040 63.200 0.015 0.000 1.046 67 S HN 0.884 nan 8.310 nan 0.000 0.506 68 F N -0.192 119.805 119.950 0.079 0.000 2.686 68 F HA 0.799 5.326 4.527 0.000 0.000 0.311 68 F C -1.003 174.701 175.800 -0.160 0.000 1.128 68 F CA -0.979 56.944 58.000 -0.130 0.000 0.946 68 F CB 1.294 40.181 39.000 -0.188 0.000 1.336 68 F HN 0.526 nan 8.300 nan 0.000 0.457 69 E N 0.703 120.878 120.200 -0.043 0.000 2.308 69 E HA 0.535 4.885 4.350 0.001 0.000 0.275 69 E C -1.922 174.627 176.600 -0.085 0.000 0.890 69 E CA -0.685 55.669 56.400 -0.077 0.000 0.754 69 E CB 2.440 32.057 29.700 -0.138 0.000 1.207 69 E HN 0.916 nan 8.360 nan 0.000 0.426 70 T N 3.159 117.759 114.554 0.077 0.000 2.952 70 T HA 0.558 4.908 4.350 0.001 0.000 0.305 70 T C -1.418 173.415 174.700 0.222 0.000 1.064 70 T CA -0.566 61.653 62.100 0.198 0.000 1.008 70 T CB 0.848 69.957 68.868 0.400 0.000 1.078 70 T HN 0.445 nan 8.240 nan 0.000 0.459 71 R N 2.866 123.556 120.500 0.317 0.000 2.621 71 R HA 0.801 5.141 4.340 0.001 0.000 0.292 71 R C -1.276 175.344 176.300 0.534 0.000 0.969 71 R CA -0.770 55.469 56.100 0.231 0.000 0.887 71 R CB 1.707 32.064 30.300 0.095 0.000 1.180 71 R HN 0.635 nan 8.270 nan 0.000 0.450 72 F N -2.028 118.080 119.950 0.263 0.000 2.713 72 F HA 0.634 5.162 4.527 0.000 0.000 0.311 72 F C -1.245 174.641 175.800 0.142 0.000 1.141 72 F CA -0.986 57.198 58.000 0.307 0.000 0.939 72 F CB 1.653 40.890 39.000 0.394 0.000 1.325 72 F HN 0.215 nan 8.300 nan 0.000 0.453 73 S N 1.575 117.450 115.700 0.290 0.000 2.513 73 S HA 0.832 5.303 4.470 0.001 0.000 0.299 73 S C -1.259 173.475 174.600 0.224 0.000 1.087 73 S CA -0.597 57.646 58.200 0.073 0.000 1.012 73 S CB 1.523 64.742 63.200 0.033 0.000 1.044 73 S HN 0.761 nan 8.310 nan 0.000 0.485 74 F N -0.273 119.698 119.950 0.036 0.000 2.650 74 F HA 0.905 5.433 4.527 0.001 0.000 0.320 74 F C -0.544 175.277 175.800 0.036 0.000 1.091 74 F CA -1.070 56.952 58.000 0.037 0.000 0.962 74 F CB 1.341 40.358 39.000 0.028 0.000 1.363 74 F HN 0.450 nan 8.300 nan 0.000 0.482 75 S N 1.388 117.346 115.700 0.431 0.000 2.575 75 S HA 0.752 5.222 4.470 0.001 0.000 0.278 75 S C -1.553 173.248 174.600 0.335 0.000 1.139 75 S CA -0.549 57.819 58.200 0.280 0.000 0.954 75 S CB 0.828 64.100 63.200 0.119 0.000 1.054 75 S HN 0.679 nan 8.310 nan 0.000 0.483 76 I N 4.382 125.146 120.570 0.324 0.000 2.410 76 I HA 0.480 4.650 4.170 0.001 0.000 0.286 76 I C 0.132 176.294 176.117 0.074 0.000 1.009 76 I CA -0.554 60.849 61.300 0.172 0.000 1.111 76 I CB 1.577 39.738 38.000 0.269 0.000 1.262 76 I HN 0.438 nan 8.210 nan 0.000 0.443 77 R N 5.688 126.177 120.500 -0.017 0.000 2.338 77 R HA 0.412 4.752 4.340 0.001 0.000 0.317 77 R C -0.805 175.440 176.300 -0.092 0.000 0.968 77 R CA -0.518 55.553 56.100 -0.048 0.000 0.849 77 R CB 1.195 31.456 30.300 -0.065 0.000 1.128 77 R HN 0.581 nan 8.270 nan 0.000 0.448 78 Q N 5.027 124.777 119.800 -0.082 0.000 2.560 78 Q HA 0.211 4.552 4.340 0.001 0.000 0.238 78 Q C -1.883 174.010 176.000 -0.179 0.000 1.079 78 Q CA -1.801 53.945 55.803 -0.096 0.000 0.866 78 Q CB 1.840 30.568 28.738 -0.016 0.000 1.153 78 Q HN 0.454 nan 8.270 nan 0.000 0.530 79 P HA -0.113 nan 4.420 nan 0.000 0.220 79 P C -0.485 176.471 177.300 -0.574 0.000 1.148 79 P CA 1.074 63.816 63.100 -0.598 0.000 0.803 79 P CB 0.297 31.384 31.700 -1.022 0.000 0.782 80 F N -0.081 119.867 119.950 -0.004 0.000 2.359 80 F HA 0.325 4.853 4.527 0.001 0.000 0.369 80 F C -1.287 174.510 175.800 -0.005 0.000 1.084 80 F CA -3.083 54.909 58.000 -0.013 0.000 1.096 80 F CB 0.483 39.468 39.000 -0.025 0.000 1.335 80 F HN -0.101 nan 8.300 nan 0.000 0.457 81 P HA -0.151 nan 4.420 nan 0.000 0.215 81 P C 0.572 177.920 177.300 0.079 0.000 1.153 81 P CA 1.283 64.432 63.100 0.082 0.000 0.853 81 P CB 0.203 31.933 31.700 0.050 0.000 0.788 82 R N 0.650 121.188 120.500 0.063 0.000 2.732 82 R HA 0.441 4.782 4.340 0.001 0.000 0.278 82 R C -1.952 174.312 176.300 -0.061 0.000 0.976 82 R CA -1.661 54.438 56.100 -0.001 0.000 0.963 82 R CB -0.863 29.429 30.300 -0.014 0.000 1.150 82 R HN 0.104 nan 8.270 nan 0.000 0.478 83 P HA -0.026 nan 4.420 nan 0.000 0.221 83 P C -0.507 176.688 177.300 -0.176 0.000 1.155 83 P CA 1.164 64.112 63.100 -0.253 0.000 0.812 83 P CB 0.143 31.579 31.700 -0.439 0.000 0.801 84 H N -3.473 115.676 119.070 0.131 0.000 3.156 84 H HA 0.376 4.932 4.556 0.001 0.000 0.319 84 H C -3.374 172.091 175.328 0.228 0.000 1.067 84 H CA -2.117 54.035 56.048 0.174 0.000 1.417 84 H CB 0.262 30.157 29.762 0.223 0.000 2.050 84 H HN -0.188 nan 8.280 nan 0.000 0.473 85 P HA 0.464 nan 4.420 nan 0.000 0.272 85 P C -0.713 176.801 177.300 0.356 0.000 1.240 85 P CA 0.080 63.351 63.100 0.286 0.000 0.791 85 P CB 0.875 32.687 31.700 0.187 0.000 0.978 86 A N 0.578 123.567 122.820 0.282 0.000 2.583 86 A HA 0.356 4.676 4.320 0.001 0.000 0.292 86 A C -0.360 177.387 177.584 0.272 0.000 1.045 86 A CA -0.392 51.790 52.037 0.243 0.000 0.672 86 A CB 0.595 19.605 19.000 0.017 0.000 1.283 86 A HN 0.470 nan 8.150 nan 0.000 0.419 87 D N -0.267 120.295 120.400 0.270 0.000 2.455 87 D HA 0.413 5.053 4.640 0.001 0.000 0.228 87 D C 0.814 177.355 176.300 0.403 0.000 1.070 87 D CA 1.560 55.680 54.000 0.200 0.000 0.881 87 D CB 1.364 42.139 40.800 -0.042 0.000 1.087 87 D HN 1.424 nan 8.370 nan 0.000 0.498 88 G N 0.829 109.896 108.800 0.446 0.000 2.347 88 G HA2 0.240 4.200 3.960 0.001 0.000 0.341 88 G HA3 0.240 4.200 3.960 0.001 0.000 0.341 88 G C -1.874 173.050 174.900 0.040 0.000 1.287 88 G CA -0.478 44.877 45.100 0.424 0.000 0.984 88 G HN 0.173 nan 8.290 nan 0.000 0.526 89 L N -1.909 119.301 121.223 -0.022 0.000 2.359 89 L HA 1.015 5.355 4.340 0.001 0.000 0.256 89 L C 0.028 176.820 176.870 -0.130 0.000 1.026 89 L CA -1.051 53.705 54.840 -0.140 0.000 0.828 89 L CB 1.820 43.819 42.059 -0.101 0.000 1.406 89 L HN 2.031 nan 8.230 nan 0.000 0.413 90 V N -1.426 118.443 119.914 -0.075 0.000 3.159 90 V HA 0.716 4.836 4.120 0.001 0.000 0.308 90 V C -1.289 174.924 176.094 0.199 0.000 1.190 90 V CA -0.613 61.700 62.300 0.021 0.000 1.037 90 V CB 1.862 33.551 31.823 -0.223 0.000 1.060 90 V HN 1.014 nan 8.190 nan 0.000 0.437 91 F N 4.606 124.617 119.950 0.102 0.000 2.458 91 F HA 0.923 5.450 4.527 0.001 0.000 0.336 91 F C -0.932 174.900 175.800 0.053 0.000 1.114 91 F CA -1.462 56.445 58.000 -0.155 0.000 0.987 91 F CB 1.595 40.527 39.000 -0.113 0.000 1.130 91 F HN 0.781 nan 8.300 nan 0.000 0.458 92 F N 5.103 124.407 119.950 -1.076 0.000 2.643 92 F HA 0.832 5.359 4.527 0.000 0.000 0.314 92 F C -2.043 173.327 175.800 -0.716 0.000 1.096 92 F CA -1.983 55.628 58.000 -0.649 0.000 0.953 92 F CB 1.164 39.959 39.000 -0.340 0.000 1.345 92 F HN 0.290 nan 8.300 nan 0.000 0.468 93 I N 2.068 122.439 120.570 -0.332 0.000 2.466 93 I HA 0.813 4.983 4.170 0.001 0.000 0.289 93 I C -0.512 175.642 176.117 0.062 0.000 1.026 93 I CA -0.888 60.223 61.300 -0.316 0.000 1.078 93 I CB 1.590 39.501 38.000 -0.148 0.000 1.249 93 I HN 1.051 nan 8.210 nan 0.000 0.429 94 A N 6.827 129.651 122.820 0.007 0.000 2.583 94 A HA 0.915 5.235 4.320 0.001 0.000 0.289 94 A C -2.982 174.612 177.584 0.017 0.000 1.151 94 A CA -1.660 50.480 52.037 0.170 0.000 0.695 94 A CB 1.586 20.790 19.000 0.339 0.000 1.290 94 A HN 0.369 nan 8.150 nan 0.000 0.419 95 P HA 0.266 nan 4.420 nan 0.000 0.270 95 P C -2.493 174.742 177.300 -0.108 0.000 1.223 95 P CA -0.730 62.346 63.100 -0.040 0.000 0.785 95 P CB -0.056 31.628 31.700 -0.026 0.000 0.923 96 P HA 0.017 nan 4.420 nan 0.000 0.274 96 P C -0.521 176.713 177.300 -0.110 0.000 1.237 96 P CA -0.005 63.038 63.100 -0.095 0.000 0.793 96 P CB 0.158 31.815 31.700 -0.072 0.000 0.977 97 N N -2.379 116.258 118.700 -0.105 0.000 2.754 97 N HA -0.121 4.619 4.740 0.001 0.000 0.248 97 N C -0.099 175.333 175.510 -0.129 0.000 1.093 97 N CA 0.415 53.407 53.050 -0.097 0.000 0.699 97 N CB -1.728 36.714 38.487 -0.074 0.000 1.016 97 N HN 0.673 nan 8.380 nan 0.000 0.552 98 T N -2.602 111.837 114.554 -0.192 0.000 2.902 98 T HA 0.457 4.808 4.350 0.001 0.000 0.280 98 T C 0.045 174.669 174.700 -0.128 0.000 0.992 98 T CA -0.636 61.293 62.100 -0.286 0.000 1.015 98 T CB 2.171 70.585 68.868 -0.755 0.000 1.044 98 T HN 0.116 nan 8.240 nan 0.000 0.520 99 Q N 0.432 120.205 119.800 -0.046 0.000 2.257 99 Q HA 0.415 4.755 4.340 0.001 0.000 0.262 99 Q C -0.310 175.713 176.000 0.037 0.000 0.997 99 Q CA -0.978 54.825 55.803 -0.001 0.000 0.873 99 Q CB 1.500 30.241 28.738 0.005 0.000 1.312 99 Q HN 0.708 nan 8.270 nan 0.000 0.450 100 T N 1.435 115.989 114.554 0.000 0.000 2.905 100 T HA 0.096 4.446 4.350 0.001 0.000 0.299 100 T C 0.507 175.192 174.700 -0.025 0.000 1.024 100 T CA 0.219 62.306 62.100 -0.022 0.000 1.151 100 T CB 0.336 69.183 68.868 -0.035 0.000 0.987 100 T HN 0.701 nan 8.240 nan 0.000 0.535 101 G N 1.662 110.428 108.800 -0.057 0.000 2.531 101 G HA2 0.424 4.384 3.960 0.001 0.000 0.253 101 G HA3 0.424 4.384 3.960 0.001 0.000 0.253 101 G C -0.079 174.768 174.900 -0.088 0.000 1.439 101 G CA -0.521 44.511 45.100 -0.112 0.000 1.056 101 G HN 0.646 nan 8.290 nan 0.000 0.555 102 E N -0.915 119.229 120.200 -0.093 0.000 2.398 102 E HA 0.435 4.785 4.350 0.001 0.000 0.263 102 E C 0.947 177.583 176.600 0.059 0.000 1.046 102 E CA 0.690 57.088 56.400 -0.004 0.000 0.908 102 E CB 0.685 30.404 29.700 0.032 0.000 0.963 102 E HN 0.502 nan 8.360 nan 0.000 0.431 103 G N 1.813 110.628 108.800 0.024 0.000 2.666 103 G HA2 0.477 4.438 3.960 0.001 0.000 0.207 103 G HA3 0.477 4.438 3.960 0.001 0.000 0.207 103 G C 0.624 175.490 174.900 -0.057 0.000 1.481 103 G CA -0.039 45.047 45.100 -0.022 0.000 1.071 103 G HN 0.924 nan 8.290 nan 0.000 0.572 104 G N -0.698 108.019 108.800 -0.138 0.000 2.614 104 G HA2 0.009 3.969 3.960 0.001 0.000 0.303 104 G HA3 0.009 3.969 3.960 0.001 0.000 0.303 104 G C 1.480 176.148 174.900 -0.387 0.000 1.270 104 G CA 1.032 45.987 45.100 -0.243 0.000 0.988 104 G HN 1.774 nan 8.290 nan 0.000 0.551 105 G N -1.480 107.037 108.800 -0.471 0.000 2.586 105 G HA2 0.098 4.059 3.960 0.001 0.000 0.215 105 G HA3 0.098 4.059 3.960 0.001 0.000 0.215 105 G C 1.206 175.611 174.900 -0.825 0.000 1.128 105 G CA 1.693 46.437 45.100 -0.593 0.000 0.774 105 G HN 0.583 nan 8.290 nan 0.000 0.543 106 Y N -1.285 118.825 120.300 -0.317 0.000 2.466 106 Y HA 0.315 4.865 4.550 0.001 0.000 0.272 106 Y C 1.115 176.942 175.900 -0.122 0.000 1.169 106 Y CA -1.665 56.322 58.100 -0.189 0.000 1.285 106 Y CB -0.209 38.243 38.460 -0.013 0.000 1.078 106 Y HN 0.168 nan 8.280 nan 0.000 0.523 107 F N -0.841 119.133 119.950 0.040 0.000 2.945 107 F HA -0.319 4.208 4.527 0.001 0.000 0.334 107 F C 1.725 177.446 175.800 -0.131 0.000 0.683 107 F CA 1.142 59.102 58.000 -0.067 0.000 1.044 107 F CB -1.726 37.222 39.000 -0.086 0.000 1.478 107 F HN 0.153 nan 8.300 nan 0.000 0.324 108 G N 0.145 108.965 108.800 0.034 0.000 2.141 108 G HA2 -0.301 3.660 3.960 0.001 0.000 0.242 108 G HA3 -0.301 3.660 3.960 0.001 0.000 0.242 108 G C 0.715 175.503 174.900 -0.187 0.000 0.982 108 G CA 0.401 45.462 45.100 -0.066 0.000 0.662 108 G HN 1.036 nan 8.290 nan 0.000 0.527 109 I N -4.083 116.339 120.570 -0.246 0.000 4.187 109 I HA 0.531 4.701 4.170 0.001 0.000 0.326 109 I C 0.723 176.568 176.117 -0.453 0.000 1.302 109 I CA -0.500 60.498 61.300 -0.502 0.000 1.196 109 I CB 0.430 37.857 38.000 -0.956 0.000 1.095 109 I HN 0.040 nan 8.210 nan 0.000 0.411 110 Y N 3.654 123.719 120.300 -0.392 0.000 2.335 110 Y HA 0.522 5.072 4.550 0.000 0.000 0.339 110 Y C -0.517 175.129 175.900 -0.423 0.000 0.987 110 Y CA -1.362 56.511 58.100 -0.378 0.000 1.140 110 Y CB 0.843 39.148 38.460 -0.260 0.000 1.173 110 Y HN 0.121 nan 8.280 nan 0.000 0.486 111 N N 8.704 126.770 118.700 -1.056 0.000 2.626 111 N HA 0.345 5.085 4.740 0.001 0.000 0.242 111 N C -2.208 172.725 175.510 -0.962 0.000 1.005 111 N CA -2.595 49.982 53.050 -0.788 0.000 0.905 111 N CB 1.558 39.750 38.487 -0.491 0.000 1.128 111 N HN 0.334 nan 8.380 nan 0.000 0.512 112 P HA -0.192 nan 4.420 nan 0.000 0.217 112 P C 1.656 178.753 177.300 -0.339 0.000 1.148 112 P CA 1.317 64.074 63.100 -0.572 0.000 0.828 112 P CB 0.122 31.633 31.700 -0.315 0.000 0.783 113 L N -0.948 120.106 121.223 -0.281 0.000 2.093 113 L HA 0.278 4.618 4.340 0.001 0.000 0.208 113 L C 2.046 178.821 176.870 -0.159 0.000 1.085 113 L CA 2.420 57.154 54.840 -0.176 0.000 0.755 113 L CB -1.977 nan 42.059 nan 0.000 0.904 113 L HN 0.307 nan 8.230 nan 0.000 0.435 114 S N -0.125 115.454 115.700 -0.201 0.000 2.486 114 S HA 0.595 5.065 4.470 0.001 0.000 0.144 114 S C -2.453 172.031 174.600 -0.193 0.000 1.542 114 S CA -1.029 57.090 58.200 -0.136 0.000 1.262 114 S CB -0.242 nan 63.200 nan 0.000 1.462 114 S HN 0.285 nan 8.310 nan 0.000 0.381 115 P HA 0.264 nan 4.420 nan 0.000 0.261 115 P C -0.710 176.506 177.300 -0.141 0.000 1.183 115 P CA 0.414 63.297 63.100 -0.362 0.000 0.761 115 P CB -0.181 31.372 31.700 -0.246 0.000 0.785 116 Y N 3.406 123.721 120.300 0.025 0.000 2.509 116 Y HA 0.737 5.287 4.550 0.001 0.000 0.341 116 Y C -2.521 173.480 175.900 0.169 0.000 1.038 116 Y CA -3.966 54.181 58.100 0.077 0.000 1.089 116 Y CB -0.246 38.255 38.460 0.068 0.000 1.241 116 Y HN 0.250 nan 8.280 nan 0.000 0.468 117 P HA 0.283 nan 4.420 nan 0.000 0.272 117 P C -1.108 176.429 177.300 0.395 0.000 1.223 117 P CA 0.269 63.488 63.100 0.199 0.000 0.784 117 P CB 0.842 32.617 31.700 0.126 0.000 0.923 118 F N -1.407 118.658 119.950 0.191 0.000 2.746 118 F HA 0.536 5.064 4.527 0.001 0.000 0.311 118 F C -2.199 173.685 175.800 0.140 0.000 1.135 118 F CA -1.310 56.813 58.000 0.205 0.000 0.954 118 F CB 0.462 39.637 39.000 0.293 0.000 1.276 118 F HN 0.065 nan 8.300 nan 0.000 0.440 119 V N 2.156 122.313 119.914 0.406 0.000 2.540 119 V HA 0.966 5.087 4.120 0.001 0.000 0.302 119 V C -0.334 175.994 176.094 0.390 0.000 1.035 119 V CA -0.151 62.322 62.300 0.288 0.000 0.873 119 V CB 1.091 33.013 31.823 0.165 0.000 0.992 119 V HN 1.364 nan 8.190 nan 0.000 0.428 120 A N 3.972 127.024 122.820 0.387 0.000 2.572 120 A HA 0.905 5.225 4.320 0.001 0.000 0.295 120 A C -1.443 176.286 177.584 0.243 0.000 1.072 120 A CA -0.579 51.641 52.037 0.306 0.000 0.691 120 A CB 2.190 21.347 19.000 0.262 0.000 1.291 120 A HN 0.641 nan 8.150 nan 0.000 0.404 121 V N 2.222 122.284 119.914 0.246 0.000 2.378 121 V HA 0.454 4.575 4.120 0.001 0.000 0.288 121 V C -0.090 175.970 176.094 -0.057 0.000 1.016 121 V CA -0.376 62.001 62.300 0.129 0.000 0.840 121 V CB 1.088 33.071 31.823 0.267 0.000 0.994 121 V HN 1.005 nan 8.190 nan 0.000 0.431 122 E N 3.969 124.021 120.200 -0.247 0.000 2.212 122 E HA 0.669 5.020 4.350 0.001 0.000 0.270 122 E C -1.577 174.674 176.600 -0.582 0.000 0.956 122 E CA -0.747 55.425 56.400 -0.381 0.000 0.825 122 E CB 1.827 31.311 29.700 -0.359 0.000 1.167 122 E HN 0.428 nan 8.360 nan 0.000 0.400 123 F N 1.415 121.340 119.950 -0.043 0.000 2.564 123 F HA 0.220 4.747 4.527 0.001 0.000 0.361 123 F C -0.303 175.554 175.800 0.095 0.000 1.161 123 F CA -0.961 57.129 58.000 0.150 0.000 1.198 123 F CB 1.072 40.110 39.000 0.062 0.000 1.424 123 F HN 0.432 nan 8.300 nan 0.000 0.517 124 D N 1.304 121.754 120.400 0.083 0.000 2.312 124 D HA 0.143 4.783 4.640 0.001 0.000 0.252 124 D C 1.097 177.363 176.300 -0.056 0.000 1.150 124 D CA 0.263 54.299 54.000 0.060 0.000 0.870 124 D CB 1.427 42.135 40.800 -0.153 0.000 1.153 124 D HN 0.548 nan 8.370 nan 0.000 0.457 125 T N 0.639 115.275 114.554 0.136 0.000 2.985 125 T HA 0.174 4.524 4.350 0.001 0.000 0.254 125 T C 0.452 175.218 174.700 0.110 0.000 1.021 125 T CA -0.396 61.759 62.100 0.091 0.000 0.957 125 T CB -0.008 68.978 68.868 0.197 0.000 1.047 125 T HN 0.232 nan 8.240 nan 0.000 0.511 126 F N 2.328 122.268 119.950 -0.017 0.000 2.482 126 F HA 0.598 5.125 4.527 0.000 0.000 0.331 126 F C 0.021 175.740 175.800 -0.135 0.000 1.115 126 F CA -1.702 56.250 58.000 -0.081 0.000 0.955 126 F CB 1.663 40.603 39.000 -0.100 0.000 1.136 126 F HN -0.160 nan 8.300 nan 0.000 0.452 127 R N 5.238 125.183 120.500 -0.926 0.000 2.308 127 R HA 0.255 4.596 4.340 0.001 0.000 0.325 127 R C -0.688 175.159 176.300 -0.755 0.000 1.161 127 R CA -0.183 55.532 56.100 -0.641 0.000 1.022 127 R CB -0.299 29.711 30.300 -0.483 0.000 1.091 127 R HN 0.778 nan 8.270 nan 0.000 0.497 128 N N 0.169 118.529 118.700 -0.565 0.000 2.364 128 N HA 0.011 4.752 4.740 0.001 0.000 0.264 128 N C 1.237 176.285 175.510 -0.771 0.000 1.263 128 N CA 0.203 52.774 53.050 -0.798 0.000 0.959 128 N CB 0.749 38.210 38.487 -1.711 0.000 1.204 128 N HN 0.513 nan 8.380 nan 0.000 0.550 129 T N -2.749 111.379 114.554 -0.709 0.000 2.881 129 T HA -0.162 4.188 4.350 0.001 0.000 0.270 129 T C 1.257 175.845 174.700 -0.187 0.000 1.068 129 T CA 1.231 63.133 62.100 -0.330 0.000 1.131 129 T CB -0.471 68.311 68.868 -0.142 0.000 0.871 129 T HN 0.787 nan 8.240 nan 0.000 0.479 130 W N 1.231 122.520 121.300 -0.019 0.000 3.290 130 W HA 0.525 5.186 4.660 0.000 0.000 0.287 130 W C -0.705 175.808 176.519 -0.010 0.000 1.288 130 W CA -1.332 56.005 57.345 -0.013 0.000 1.725 130 W CB -0.242 29.212 29.460 -0.009 0.000 1.103 130 W HN -0.097 nan 8.180 nan 0.000 0.670 131 D N 2.467 122.803 120.400 -0.107 0.000 2.229 131 D HA 0.289 4.930 4.640 0.001 0.000 0.249 131 D C -1.870 174.412 176.300 -0.029 0.000 1.027 131 D CA -1.619 52.399 54.000 0.029 0.000 0.923 131 D CB 1.664 42.501 40.800 0.062 0.000 1.174 131 D HN -0.134 nan 8.370 nan 0.000 0.443 132 P HA 0.218 nan 4.420 nan 0.000 0.297 132 P C -0.413 176.890 177.300 0.005 0.000 1.307 132 P CA -0.331 62.724 63.100 -0.076 0.000 0.773 132 P CB 0.160 31.764 31.700 -0.160 0.000 1.265 133 Q N -0.103 119.703 119.800 0.009 0.000 2.428 133 Q HA 0.297 4.637 4.340 0.001 0.000 0.276 133 Q C 0.345 176.420 176.000 0.125 0.000 1.059 133 Q CA 0.323 56.140 55.803 0.023 0.000 0.923 133 Q CB -0.990 27.748 28.738 0.001 0.000 1.283 133 Q HN 0.497 nan 8.270 nan 0.000 0.447 134 I N -1.382 119.194 120.570 0.010 0.000 2.750 134 I HA 0.837 5.008 4.170 0.001 0.000 0.308 134 I C -2.551 173.468 176.117 -0.164 0.000 1.016 134 I CA -3.108 58.144 61.300 -0.080 0.000 1.098 134 I CB 1.495 39.396 38.000 -0.164 0.000 1.279 134 I HN 0.460 nan 8.210 nan 0.000 0.454 135 P HA 0.410 nan 4.420 nan 0.000 0.276 135 P C -1.317 175.684 177.300 -0.497 0.000 1.252 135 P CA -0.095 62.678 63.100 -0.545 0.000 0.802 135 P CB 0.420 31.560 31.700 -0.934 0.000 1.035 136 H N -1.367 117.569 119.070 -0.223 0.000 3.064 136 H HA 0.492 5.048 4.556 0.001 0.000 0.352 136 H C -1.266 174.224 175.328 0.270 0.000 1.260 136 H CA -0.912 55.165 56.048 0.048 0.000 1.160 136 H CB 0.539 30.328 29.762 0.045 0.000 1.879 136 H HN 0.148 nan 8.280 nan 0.000 0.544 137 I N 1.362 122.217 120.570 0.475 0.000 2.440 137 I HA 0.525 4.696 4.170 0.001 0.000 0.294 137 I C 0.602 176.825 176.117 0.176 0.000 0.995 137 I CA -0.285 61.113 61.300 0.164 0.000 1.306 137 I CB 1.753 39.793 38.000 0.067 0.000 1.407 137 I HN 0.768 nan 8.210 nan 0.000 0.501 138 G N 5.835 114.668 108.800 0.055 0.000 2.667 138 G HA2 0.689 4.650 3.960 0.001 0.000 0.298 138 G HA3 0.689 4.650 3.960 0.001 0.000 0.298 138 G C -1.217 173.714 174.900 0.052 0.000 1.377 138 G CA -0.516 44.646 45.100 0.103 0.000 0.964 138 G HN 0.442 nan 8.290 nan 0.000 0.493 139 I N 1.815 122.433 120.570 0.080 0.000 2.339 139 I HA 0.275 4.445 4.170 0.001 0.000 0.290 139 I C -1.005 175.176 176.117 0.107 0.000 0.994 139 I CA -0.735 60.625 61.300 0.100 0.000 1.191 139 I CB 1.780 39.842 38.000 0.104 0.000 1.343 139 I HN 0.252 nan 8.210 nan 0.000 0.458 140 D N 6.556 127.043 120.400 0.146 0.000 2.278 140 D HA 0.436 5.076 4.640 0.001 0.000 0.245 140 D C -0.624 175.731 176.300 0.092 0.000 1.052 140 D CA -0.222 53.870 54.000 0.154 0.000 0.834 140 D CB 2.823 43.807 40.800 0.307 0.000 1.194 140 D HN 0.033 nan 8.370 nan 0.000 0.481 141 V N 3.472 123.350 119.914 -0.061 0.000 2.380 141 V HA 0.219 4.339 4.120 0.001 0.000 0.286 141 V C 0.400 176.250 176.094 -0.405 0.000 1.015 141 V CA -0.849 61.340 62.300 -0.185 0.000 0.834 141 V CB 1.036 32.806 31.823 -0.087 0.000 1.009 141 V HN 0.540 nan 8.190 nan 0.000 0.428 142 N N 1.621 119.795 118.700 -0.876 0.000 2.857 142 N HA -0.191 4.550 4.740 0.001 0.000 0.242 142 N C 0.223 175.306 175.510 -0.712 0.000 0.983 142 N CA 1.838 54.321 53.050 -0.944 0.000 0.934 142 N CB -0.583 37.672 38.487 -0.386 0.000 1.115 142 N HN 0.963 nan 8.380 nan 0.000 0.593 143 S N -1.886 113.491 115.700 -0.538 0.000 2.588 143 S HA 0.482 4.953 4.470 0.001 0.000 0.269 143 S C 0.019 174.604 174.600 -0.025 0.000 1.157 143 S CA -0.141 57.903 58.200 -0.260 0.000 0.824 143 S CB 1.741 64.768 63.200 -0.289 0.000 1.126 143 S HN -0.079 nan 8.310 nan 0.000 0.464 144 V N 2.320 122.145 119.914 -0.147 0.000 3.649 144 V HA 0.449 4.569 4.120 0.001 0.000 0.275 144 V C 0.076 176.076 176.094 -0.157 0.000 1.281 144 V CA 0.196 62.478 62.300 -0.031 0.000 1.143 144 V CB -0.710 31.072 31.823 -0.068 0.000 0.892 144 V HN 0.681 nan 8.190 nan 0.000 0.441 145 I N 1.685 122.105 120.570 -0.250 0.000 2.256 145 I HA 0.180 4.351 4.170 0.001 0.000 0.294 145 I C 0.713 176.817 176.117 -0.021 0.000 1.127 145 I CA 0.012 61.229 61.300 -0.137 0.000 1.247 145 I CB 0.428 38.337 38.000 -0.152 0.000 1.460 145 I HN 0.146 nan 8.210 nan 0.000 0.511 146 S N 3.132 118.866 115.700 0.057 0.000 2.554 146 S HA -0.063 4.407 4.470 0.001 0.000 0.290 146 S C 1.635 176.251 174.600 0.027 0.000 1.309 146 S CA 0.159 58.394 58.200 0.059 0.000 1.047 146 S CB 0.823 64.072 63.200 0.082 0.000 0.828 146 S HN 0.798 nan 8.310 nan 0.000 0.509 147 T N -0.509 114.061 114.554 0.027 0.000 2.978 147 T HA 0.158 4.509 4.350 0.001 0.000 0.262 147 T C 0.386 175.100 174.700 0.024 0.000 1.063 147 T CA 0.589 62.700 62.100 0.019 0.000 1.140 147 T CB -0.005 68.876 68.868 0.022 0.000 0.886 147 T HN 0.362 nan 8.240 nan 0.000 0.470 148 K N -0.045 120.376 120.400 0.035 0.000 2.502 148 K HA 0.705 5.025 4.320 0.001 0.000 0.257 148 K C -1.429 175.191 176.600 0.033 0.000 0.938 148 K CA -0.397 55.911 56.287 0.035 0.000 0.819 148 K CB 2.647 35.177 32.500 0.050 0.000 1.333 148 K HN 0.048 nan 8.250 nan 0.000 0.434 149 T N 0.948 115.514 114.554 0.020 0.000 2.916 149 T HA 0.633 4.984 4.350 0.001 0.000 0.305 149 T C -1.918 172.814 174.700 0.054 0.000 1.119 149 T CA -0.587 61.517 62.100 0.007 0.000 1.008 149 T CB 1.538 70.329 68.868 -0.129 0.000 1.129 149 T HN 0.267 nan 8.240 nan 0.000 0.480 150 V N 5.596 125.582 119.914 0.120 0.000 2.733 150 V HA 0.706 4.826 4.120 0.001 0.000 0.306 150 V C -2.564 173.670 176.094 0.233 0.000 1.084 150 V CA -2.255 60.145 62.300 0.167 0.000 0.905 150 V CB 2.657 34.597 31.823 0.194 0.000 1.010 150 V HN 0.691 nan 8.190 nan 0.000 0.424 151 P HA 0.451 nan 4.420 nan 0.000 0.276 151 P C -1.401 175.996 177.300 0.163 0.000 1.244 151 P CA -0.062 63.134 63.100 0.161 0.000 0.801 151 P CB 1.186 32.953 31.700 0.111 0.000 1.006 152 F N -2.278 117.607 119.950 -0.108 0.000 2.668 152 F HA 0.585 5.112 4.527 0.000 0.000 0.309 152 F C -1.372 174.343 175.800 -0.141 0.000 1.117 152 F CA -0.914 56.784 58.000 -0.503 0.000 0.951 152 F CB 0.780 39.189 39.000 -0.986 0.000 1.323 152 F HN 0.041 nan 8.300 nan 0.000 0.451 153 T N 3.946 118.640 114.554 0.234 0.000 2.749 153 T HA 0.490 4.840 4.350 0.001 0.000 0.287 153 T C -0.678 174.189 174.700 0.279 0.000 0.970 153 T CA -0.345 61.868 62.100 0.188 0.000 0.980 153 T CB 1.008 69.997 68.868 0.203 0.000 0.924 153 T HN 0.753 nan 8.240 nan 0.000 0.456 154 L N 3.443 124.744 121.223 0.130 0.000 2.380 154 L HA 0.347 4.688 4.340 0.001 0.000 0.273 154 L C 0.163 176.810 176.870 -0.371 0.000 1.138 154 L CA -0.173 54.691 54.840 0.040 0.000 0.832 154 L CB 0.638 42.828 42.059 0.219 0.000 1.124 154 L HN 0.489 nan 8.230 nan 0.000 0.454 155 D N 3.338 123.211 120.400 -0.878 0.000 2.468 155 D HA 0.068 4.708 4.640 0.001 0.000 0.218 155 D C -0.242 175.921 176.300 -0.228 0.000 1.155 155 D CA -0.247 53.416 54.000 -0.562 0.000 0.924 155 D CB -0.108 40.279 40.800 -0.688 0.000 1.029 155 D HN 0.489 nan 8.370 nan 0.000 0.515 156 N N 2.833 121.459 118.700 -0.123 0.000 2.386 156 N HA 0.125 4.866 4.740 0.001 0.000 0.273 156 N C 1.378 176.865 175.510 -0.039 0.000 1.331 156 N CA 1.544 54.564 53.050 -0.049 0.000 0.891 156 N CB 0.091 38.552 38.487 -0.044 0.000 1.139 156 N HN 0.636 nan 8.380 nan 0.000 0.487 157 G N 1.539 110.333 108.800 -0.009 0.000 2.205 157 G HA2 -0.215 3.745 3.960 0.001 0.000 0.261 157 G HA3 -0.215 3.745 3.960 0.001 0.000 0.261 157 G C 0.586 175.485 174.900 -0.001 0.000 0.980 157 G CA 0.325 45.421 45.100 -0.006 0.000 0.632 157 G HN 0.919 nan 8.290 nan 0.000 0.533 158 G N -0.705 108.087 108.800 -0.013 0.000 2.588 158 G HA2 0.588 4.548 3.960 0.001 0.000 0.281 158 G HA3 0.588 4.548 3.960 0.001 0.000 0.281 158 G C 0.121 175.034 174.900 0.021 0.000 1.236 158 G CA -0.581 44.515 45.100 -0.006 0.000 0.969 158 G HN 0.594 nan 8.290 nan 0.000 0.504 159 I N 0.551 121.133 120.570 0.021 0.000 2.385 159 I HA 0.497 4.667 4.170 0.001 0.000 0.294 159 I C 0.457 176.539 176.117 -0.059 0.000 0.988 159 I CA -0.535 60.744 61.300 -0.035 0.000 1.265 159 I CB 1.762 39.743 38.000 -0.032 0.000 1.388 159 I HN 0.491 nan 8.210 nan 0.000 0.480 160 A N 5.978 128.577 122.820 -0.369 0.000 2.355 160 A HA 0.652 4.972 4.320 0.001 0.000 0.317 160 A C -0.923 176.276 177.584 -0.641 0.000 1.094 160 A CA -0.749 50.886 52.037 -0.670 0.000 0.764 160 A CB 0.990 19.158 19.000 -1.387 0.000 1.230 160 A HN 0.679 nan 8.150 nan 0.000 0.448 161 N N 0.835 119.230 118.700 -0.509 0.000 2.392 161 N HA 0.556 5.296 4.740 0.001 0.000 0.283 161 N C -1.088 174.159 175.510 -0.438 0.000 1.003 161 N CA -0.175 52.644 53.050 -0.384 0.000 0.892 161 N CB 1.936 40.285 38.487 -0.230 0.000 1.193 161 N HN 0.336 nan 8.380 nan 0.000 0.487 162 V N 1.696 121.295 119.914 -0.524 0.000 2.628 162 V HA 0.540 4.660 4.120 0.001 0.000 0.306 162 V C -0.122 175.739 176.094 -0.387 0.000 1.045 162 V CA -0.801 61.184 62.300 -0.525 0.000 0.905 162 V CB 2.243 33.514 31.823 -0.919 0.000 0.997 162 V HN 0.271 nan 8.190 nan 0.000 0.436 163 V N 5.624 125.416 119.914 -0.203 0.000 2.483 163 V HA 0.541 4.661 4.120 0.001 0.000 0.297 163 V C -0.524 175.525 176.094 -0.075 0.000 1.027 163 V CA -0.288 61.938 62.300 -0.123 0.000 0.855 163 V CB 1.779 33.539 31.823 -0.105 0.000 0.995 163 V HN 0.701 nan 8.190 nan 0.000 0.424 164 I N 4.704 125.255 120.570 -0.031 0.000 2.406 164 I HA 0.568 4.738 4.170 0.001 0.000 0.290 164 I C -0.334 175.729 176.117 -0.091 0.000 0.999 164 I CA -0.572 60.731 61.300 0.006 0.000 1.124 164 I CB 1.948 40.039 38.000 0.152 0.000 1.289 164 I HN 0.495 nan 8.210 nan 0.000 0.441 165 K N 5.325 125.547 120.400 -0.296 0.000 2.422 165 K HA 0.469 4.789 4.320 0.001 0.000 0.251 165 K C -1.936 174.419 176.600 -0.408 0.000 0.933 165 K CA -0.712 55.304 56.287 -0.452 0.000 0.798 165 K CB 2.310 34.411 32.500 -0.663 0.000 1.238 165 K HN 0.466 nan 8.250 nan 0.000 0.428 166 Y N 2.910 122.794 120.300 -0.694 0.000 2.338 166 Y HA 0.327 4.878 4.550 0.000 0.000 0.333 166 Y C -1.373 174.351 175.900 -0.295 0.000 0.968 166 Y CA -0.882 56.891 58.100 -0.545 0.000 1.123 166 Y CB 1.372 39.228 38.460 -1.007 0.000 1.165 166 Y HN 0.557 nan 8.280 nan 0.000 0.452 167 D N 5.454 125.472 120.400 -0.636 0.000 2.373 167 D HA 0.323 4.964 4.640 0.001 0.000 0.227 167 D C 0.624 176.514 176.300 -0.683 0.000 1.091 167 D CA 0.099 53.824 54.000 -0.460 0.000 0.840 167 D CB 2.046 42.708 40.800 -0.231 0.000 1.060 167 D HN 0.809 nan 8.370 nan 0.000 0.502 168 A N 2.454 125.016 122.820 -0.430 0.000 1.933 168 A HA -0.194 4.126 4.320 0.001 0.000 0.218 168 A C 2.129 179.617 177.584 -0.160 0.000 1.175 168 A CA 1.847 53.740 52.037 -0.240 0.000 0.628 168 A CB -0.315 18.701 19.000 0.026 0.000 0.814 168 A HN 0.546 nan 8.150 nan 0.000 0.444 169 S N -0.396 115.225 115.700 -0.133 0.000 2.399 169 S HA -0.145 4.325 4.470 0.001 0.000 0.231 169 S C 1.701 176.240 174.600 -0.103 0.000 1.022 169 S CA 1.972 60.118 58.200 -0.088 0.000 0.983 169 S CB -0.953 62.206 63.200 -0.068 0.000 0.803 169 S HN 0.819 nan 8.310 nan 0.000 0.480 170 T N -2.245 112.216 114.554 -0.154 0.000 3.023 170 T HA 0.377 4.727 4.350 0.001 0.000 0.253 170 T C 0.493 175.105 174.700 -0.146 0.000 1.038 170 T CA -0.015 62.005 62.100 -0.133 0.000 0.962 170 T CB -0.437 68.350 68.868 -0.135 0.000 1.018 170 T HN 0.438 nan 8.240 nan 0.000 0.521 171 K N 0.640 120.895 120.400 -0.242 0.000 3.281 171 K HA -0.121 4.199 4.320 0.001 0.000 0.295 171 K C -0.503 176.019 176.600 -0.130 0.000 1.233 171 K CA 0.477 56.646 56.287 -0.197 0.000 0.866 171 K CB -2.067 30.435 32.500 0.004 0.000 1.265 171 K HN 0.557 nan 8.250 nan 0.000 0.482 172 I N 1.634 122.067 120.570 -0.229 0.000 2.342 172 I HA 0.149 4.320 4.170 0.001 0.000 0.291 172 I C 0.060 176.214 176.117 0.062 0.000 1.010 172 I CA -0.921 60.337 61.300 -0.069 0.000 1.308 172 I CB 0.815 38.739 38.000 -0.127 0.000 1.400 172 I HN -0.016 nan 8.210 nan 0.000 0.488 173 L N 8.661 130.029 121.223 0.242 0.000 2.276 173 L HA 0.412 4.753 4.340 0.001 0.000 0.286 173 L C -0.618 176.429 176.870 0.295 0.000 1.024 173 L CA 0.011 55.053 54.840 0.337 0.000 0.826 173 L CB 0.357 42.626 42.059 0.351 0.000 1.211 173 L HN 0.594 nan 8.230 nan 0.000 0.422 174 H N 3.273 122.374 119.070 0.051 0.000 2.538 174 H HA 0.776 5.333 4.556 0.001 0.000 0.353 174 H C -0.826 174.537 175.328 0.058 0.000 1.109 174 H CA -1.291 54.783 56.048 0.044 0.000 1.192 174 H CB 1.718 31.485 29.762 0.008 0.000 1.555 174 H HN 0.458 nan 8.280 nan 0.000 0.518 175 V N 1.762 121.761 119.914 0.142 0.000 2.680 175 V HA 0.736 4.857 4.120 0.001 0.000 0.309 175 V C -1.162 174.985 176.094 0.089 0.000 1.052 175 V CA -0.745 61.610 62.300 0.092 0.000 0.908 175 V CB 1.704 33.611 31.823 0.140 0.000 1.001 175 V HN 0.677 nan 8.190 nan 0.000 0.431 176 V N 5.884 125.824 119.914 0.043 0.000 2.588 176 V HA 0.608 4.729 4.120 0.001 0.000 0.304 176 V C -0.648 175.436 176.094 -0.018 0.000 1.042 176 V CA -0.504 61.810 62.300 0.024 0.000 0.877 176 V CB 1.474 33.288 31.823 -0.014 0.000 0.996 176 V HN 0.985 nan 8.190 nan 0.000 0.425 177 L N 6.477 127.694 121.223 -0.010 0.000 2.349 177 L HA 0.834 5.174 4.340 0.001 0.000 0.278 177 L C -0.828 175.923 176.870 -0.198 0.000 0.996 177 L CA -0.074 54.676 54.840 -0.150 0.000 0.825 177 L CB 1.746 43.715 42.059 -0.150 0.000 1.243 177 L HN 0.448 nan 8.230 nan 0.000 0.412 178 V N 5.447 125.152 119.914 -0.349 0.000 2.656 178 V HA 0.486 4.607 4.120 0.001 0.000 0.307 178 V C -0.928 174.943 176.094 -0.371 0.000 1.051 178 V CA -0.335 61.808 62.300 -0.261 0.000 0.893 178 V CB 1.746 33.478 31.823 -0.152 0.000 0.999 178 V HN 0.530 nan 8.190 nan 0.000 0.426 179 F N 6.233 126.166 119.950 -0.028 0.000 2.307 179 F HA 0.421 4.948 4.527 0.000 0.000 0.369 179 F C -1.126 174.652 175.800 -0.035 0.000 1.076 179 F CA -2.445 55.528 58.000 -0.044 0.000 1.149 179 F CB 1.524 40.544 39.000 0.034 0.000 1.410 179 F HN 0.363 nan 8.300 nan 0.000 0.481 180 P HA -0.196 nan 4.420 nan 0.000 0.216 180 P C 1.413 178.746 177.300 0.055 0.000 1.150 180 P CA 1.407 64.535 63.100 0.046 0.000 0.843 180 P CB 0.395 32.099 31.700 0.008 0.000 0.787 181 S N -0.324 115.416 115.700 0.067 0.000 2.402 181 S HA 0.009 4.480 4.470 0.001 0.000 0.229 181 S C 1.912 176.536 174.600 0.040 0.000 1.021 181 S CA 0.888 59.112 58.200 0.038 0.000 0.974 181 S CB -0.600 62.613 63.200 0.021 0.000 0.800 181 S HN 0.183 nan 8.310 nan 0.000 0.484 182 L N -0.001 121.265 121.223 0.072 0.000 2.554 182 L HA 0.271 4.612 4.340 0.001 0.000 0.225 182 L C 1.799 178.711 176.870 0.070 0.000 1.104 182 L CA 0.458 55.337 54.840 0.065 0.000 0.866 182 L CB -0.599 41.506 42.059 0.076 0.000 1.047 182 L HN 0.463 nan 8.230 nan 0.000 0.468 183 G N 1.215 110.061 108.800 0.076 0.000 2.168 183 G HA2 -0.307 3.653 3.960 0.001 0.000 0.263 183 G HA3 -0.307 3.653 3.960 0.001 0.000 0.263 183 G C 0.461 175.378 174.900 0.028 0.000 0.977 183 G CA 0.603 45.728 45.100 0.041 0.000 0.659 183 G HN 0.430 nan 8.290 nan 0.000 0.533 184 T N -0.863 113.739 114.554 0.080 0.000 2.913 184 T HA 0.679 5.029 4.350 0.001 0.000 0.297 184 T C 0.220 174.852 174.700 -0.114 0.000 1.029 184 T CA -0.389 61.704 62.100 -0.011 0.000 1.104 184 T CB 2.217 71.168 68.868 0.137 0.000 0.964 184 T HN 0.528 nan 8.240 nan 0.000 0.532 185 I N 2.267 122.625 120.570 -0.352 0.000 2.499 185 I HA 0.411 4.581 4.170 0.001 0.000 0.288 185 I C -1.268 174.569 176.117 -0.467 0.000 1.048 185 I CA -1.122 60.009 61.300 -0.281 0.000 1.062 185 I CB 1.701 39.614 38.000 -0.146 0.000 1.238 185 I HN 0.660 nan 8.210 nan 0.000 0.426 186 Y N 3.108 123.416 120.300 0.013 0.000 2.462 186 Y HA 0.635 5.185 4.550 0.000 0.000 0.346 186 Y C 0.242 176.164 175.900 0.038 0.000 0.976 186 Y CA -0.774 57.359 58.100 0.055 0.000 1.044 186 Y CB 2.411 40.923 38.460 0.086 0.000 1.230 186 Y HN 0.393 nan 8.280 nan 0.000 0.455 187 T N 4.141 118.818 114.554 0.205 0.000 2.909 187 T HA 0.777 5.127 4.350 0.001 0.000 0.299 187 T C -1.738 173.049 174.700 0.145 0.000 1.073 187 T CA -0.517 61.668 62.100 0.143 0.000 0.999 187 T CB 1.020 69.944 68.868 0.094 0.000 1.098 187 T HN 0.680 nan 8.240 nan 0.000 0.477 188 I N 2.470 123.119 120.570 0.132 0.000 2.841 188 I HA 0.769 4.939 4.170 0.001 0.000 0.298 188 I C -1.687 174.504 176.117 0.123 0.000 1.304 188 I CA -0.597 60.774 61.300 0.119 0.000 1.019 188 I CB 1.842 39.913 38.000 0.119 0.000 1.282 188 I HN 0.935 nan 8.210 nan 0.000 0.432 189 A N 4.481 127.362 122.820 0.102 0.000 2.606 189 A HA 0.829 5.149 4.320 0.001 0.000 0.293 189 A C -1.940 175.693 177.584 0.082 0.000 1.082 189 A CA -0.380 51.722 52.037 0.107 0.000 0.685 189 A CB 2.021 21.065 19.000 0.074 0.000 1.284 189 A HN 0.675 nan 8.150 nan 0.000 0.408 190 D N -0.326 120.129 120.400 0.093 0.000 2.671 190 D HA 0.437 5.077 4.640 0.001 0.000 0.273 190 D C -1.434 174.919 176.300 0.088 0.000 1.264 190 D CA -0.292 53.754 54.000 0.076 0.000 0.788 190 D CB 1.443 42.291 40.800 0.080 0.000 1.324 190 D HN 0.458 nan 8.370 nan 0.000 0.424 191 I N 1.338 121.949 120.570 0.068 0.000 2.342 191 I HA 0.383 4.554 4.170 0.001 0.000 0.291 191 I C -0.358 175.821 176.117 0.104 0.000 1.010 191 I CA -0.607 60.739 61.300 0.075 0.000 1.308 191 I CB 1.452 39.473 38.000 0.036 0.000 1.400 191 I HN 0.020 nan 8.210 nan 0.000 0.488 192 V N 5.318 125.339 119.914 0.178 0.000 2.569 192 V HA 0.229 4.349 4.120 0.001 0.000 0.301 192 V C -0.647 175.567 176.094 0.200 0.000 1.044 192 V CA -0.661 61.736 62.300 0.163 0.000 0.874 192 V CB 2.128 34.048 31.823 0.162 0.000 1.002 192 V HN 0.600 nan 8.190 nan 0.000 0.424 193 D N 4.242 124.698 120.400 0.092 0.000 2.456 193 D HA 0.342 4.982 4.640 0.001 0.000 0.219 193 D C 1.090 177.384 176.300 -0.009 0.000 1.126 193 D CA -0.149 53.890 54.000 0.064 0.000 0.890 193 D CB 1.308 42.106 40.800 -0.003 0.000 1.025 193 D HN 0.450 nan 8.370 nan 0.000 0.511 194 L N 3.057 124.275 121.223 -0.008 0.000 2.042 194 L HA -0.169 4.171 4.340 0.001 0.000 0.210 194 L C 2.435 179.201 176.870 -0.174 0.000 1.076 194 L CA 1.001 55.797 54.840 -0.074 0.000 0.749 194 L CB -0.261 41.751 42.059 -0.079 0.000 0.893 194 L HN 0.359 nan 8.230 nan 0.000 0.432 195 K N -0.165 120.011 120.400 -0.373 0.000 2.211 195 K HA -0.246 4.074 4.320 0.001 0.000 0.204 195 K C 2.139 178.369 176.600 -0.617 0.000 1.047 195 K CA 1.337 57.053 56.287 -0.951 0.000 0.935 195 K CB 0.128 32.107 32.500 -0.869 0.000 0.728 195 K HN 0.133 nan 8.250 nan 0.000 0.452 196 Q N -0.400 119.223 119.800 -0.295 0.000 2.331 196 Q HA -0.034 4.306 4.340 0.001 0.000 0.203 196 Q C 1.674 177.628 176.000 -0.077 0.000 0.944 196 Q CA 0.927 56.633 55.803 -0.163 0.000 0.892 196 Q CB 0.703 29.378 28.738 -0.106 0.000 0.983 196 Q HN 0.358 nan 8.270 nan 0.000 0.482 197 V N -4.041 115.841 119.914 -0.054 0.000 3.455 197 V HA 0.381 4.501 4.120 0.001 0.000 0.250 197 V C 0.564 176.696 176.094 0.063 0.000 1.230 197 V CA -0.001 62.298 62.300 -0.002 0.000 1.105 197 V CB 0.203 32.013 31.823 -0.021 0.000 0.850 197 V HN 0.006 nan 8.190 nan 0.000 0.461 198 L N 2.002 123.289 121.223 0.107 0.000 2.322 198 L HA 0.627 4.967 4.340 0.001 0.000 0.269 198 L C -2.352 174.762 176.870 0.407 0.000 1.012 198 L CA -2.120 52.845 54.840 0.208 0.000 0.815 198 L CB 2.232 44.406 42.059 0.192 0.000 1.295 198 L HN 0.044 nan 8.230 nan 0.000 0.438 199 P HA 0.144 nan 4.420 nan 0.000 0.276 199 P C -0.210 177.187 177.300 0.162 0.000 1.261 199 P CA -0.393 62.873 63.100 0.275 0.000 0.800 199 P CB 0.899 32.660 31.700 0.102 0.000 1.066 200 E N -0.465 119.523 120.200 -0.354 0.000 2.118 200 E HA -0.068 4.282 4.350 0.001 0.000 0.195 200 E C 0.294 176.759 176.600 -0.225 0.000 0.992 200 E CA 1.205 57.175 56.400 -0.718 0.000 0.804 200 E CB -0.109 29.096 29.700 -0.826 0.000 0.741 200 E HN 0.343 nan 8.360 nan 0.000 0.458 201 S N 0.100 115.726 115.700 -0.123 0.000 2.472 201 S HA 0.455 4.925 4.470 0.001 0.000 0.303 201 S C -0.355 174.235 174.600 -0.017 0.000 1.099 201 S CA -0.823 57.345 58.200 -0.052 0.000 1.077 201 S CB 1.912 65.075 63.200 -0.062 0.000 1.031 201 S HN 0.158 nan 8.310 nan 0.000 0.487 202 V N 1.081 120.987 119.914 -0.012 0.000 3.182 202 V HA 0.671 4.791 4.120 0.001 0.000 0.308 202 V C -1.063 174.985 176.094 -0.078 0.000 1.240 202 V CA -1.201 61.078 62.300 -0.035 0.000 1.063 202 V CB 1.743 33.555 31.823 -0.018 0.000 1.076 202 V HN 0.801 nan 8.190 nan 0.000 0.446 203 N N -0.439 118.178 118.700 -0.138 0.000 2.370 203 N HA 0.800 5.540 4.740 0.001 0.000 0.303 203 N C -1.059 174.227 175.510 -0.372 0.000 1.103 203 N CA -0.707 52.229 53.050 -0.190 0.000 0.848 203 N CB 2.417 40.797 38.487 -0.179 0.000 1.235 203 N HN 0.927 nan 8.380 nan 0.000 0.496 204 V N -1.452 118.238 119.914 -0.373 0.000 2.769 204 V HA 1.050 5.170 4.120 0.001 0.000 0.312 204 V C 0.279 176.054 176.094 -0.530 0.000 1.061 204 V CA -0.370 61.576 62.300 -0.591 0.000 0.931 204 V CB 1.055 32.607 31.823 -0.451 0.000 1.010 204 V HN 0.851 nan 8.190 nan 0.000 0.433 205 G N 1.956 110.124 108.800 -1.053 0.000 2.335 205 G HA2 0.565 4.525 3.960 0.001 0.000 0.291 205 G HA3 0.565 4.525 3.960 0.001 0.000 0.291 205 G C -1.948 172.297 174.900 -1.092 0.000 1.261 205 G CA -0.652 43.929 45.100 -0.865 0.000 0.871 205 G HN 0.774 nan 8.290 nan 0.000 0.491 206 F N -0.125 119.671 119.950 -0.257 0.000 2.598 206 F HA 0.885 5.413 4.527 0.001 0.000 0.327 206 F C 0.550 176.387 175.800 0.061 0.000 1.057 206 F CA -0.759 57.174 58.000 -0.113 0.000 0.957 206 F CB 2.574 41.388 39.000 -0.311 0.000 1.278 206 F HN 0.584 nan 8.300 nan 0.000 0.484 207 S N 0.447 116.250 115.700 0.171 0.000 2.537 207 S HA 0.893 5.364 4.470 0.001 0.000 0.271 207 S C -1.544 173.026 174.600 -0.049 0.000 1.148 207 S CA -0.214 57.985 58.200 -0.002 0.000 0.868 207 S CB 1.377 64.448 63.200 -0.215 0.000 1.115 207 S HN 1.177 nan 8.310 nan 0.000 0.461 208 A N 1.809 124.578 122.820 -0.085 0.000 2.602 208 A HA 1.038 5.358 4.320 0.001 0.000 0.290 208 A C -1.040 176.450 177.584 -0.157 0.000 1.114 208 A CA -0.214 51.698 52.037 -0.208 0.000 0.683 208 A CB 1.138 19.877 19.000 -0.435 0.000 1.281 208 A HN 1.946 nan 8.150 nan 0.000 0.416 209 A N -0.202 122.488 122.820 -0.217 0.000 2.589 209 A HA 0.858 5.178 4.320 0.001 0.000 0.296 209 A C -0.243 177.357 177.584 0.027 0.000 1.062 209 A CA 0.232 52.229 52.037 -0.066 0.000 0.686 209 A CB 0.878 19.853 19.000 -0.042 0.000 1.282 209 A HN 2.200 nan 8.150 nan 0.000 0.404 210 T N -0.859 113.748 114.554 0.088 0.000 2.937 210 T HA 0.715 5.066 4.350 0.001 0.000 0.283 210 T C 0.825 175.551 174.700 0.044 0.000 1.012 210 T CA -0.052 62.145 62.100 0.161 0.000 0.997 210 T CB 1.022 70.021 68.868 0.219 0.000 1.136 210 T HN 2.020 nan 8.240 nan 0.000 0.551 211 G N 0.514 109.361 108.800 0.078 0.000 2.163 211 G HA2 0.176 4.136 3.960 0.001 0.000 0.239 211 G HA3 0.176 4.136 3.960 0.001 0.000 0.239 211 G C -0.255 174.582 174.900 -0.105 0.000 1.148 211 G CA -0.071 45.026 45.100 -0.004 0.000 0.880 211 G HN 0.954 nan 8.290 nan 0.000 0.466 212 D N 2.383 122.656 120.400 -0.212 0.000 2.345 212 D HA 0.286 4.927 4.640 0.001 0.000 0.247 212 D C -0.971 175.110 176.300 -0.366 0.000 1.108 212 D CA -1.507 52.321 54.000 -0.287 0.000 0.894 212 D CB 1.376 42.041 40.800 -0.226 0.000 1.203 212 D HN 0.070 nan 8.370 nan 0.000 0.430 213 P HA -0.198 nan 4.420 nan 0.000 0.216 213 P C 1.127 178.303 177.300 -0.207 0.000 1.150 213 P CA 1.270 63.881 63.100 -0.814 0.000 0.843 213 P CB -0.002 31.267 31.700 -0.717 0.000 0.787 214 S N -1.261 114.348 115.700 -0.151 0.000 2.440 214 S HA -0.099 4.371 4.470 0.001 0.000 0.238 214 S C 2.140 176.743 174.600 0.004 0.000 1.010 214 S CA 1.321 59.491 58.200 -0.051 0.000 0.972 214 S CB -1.764 61.403 63.200 -0.056 0.000 0.774 214 S HN 0.242 nan 8.310 nan 0.000 0.501 215 G N 1.049 109.856 108.800 0.011 0.000 2.650 215 G HA2 0.094 4.055 3.960 0.001 0.000 0.214 215 G HA3 0.094 4.055 3.960 0.001 0.000 0.214 215 G C 0.570 175.567 174.900 0.162 0.000 1.136 215 G CA 0.040 45.180 45.100 0.066 0.000 0.789 215 G HN 0.570 nan 8.290 nan 0.000 0.536 216 K N -1.244 119.298 120.400 0.235 0.000 3.130 216 K HA -0.160 4.160 4.320 0.001 0.000 0.282 216 K C -0.392 176.318 176.600 0.183 0.000 1.145 216 K CA 0.925 57.364 56.287 0.253 0.000 0.831 216 K CB -0.832 31.745 32.500 0.128 0.000 1.226 216 K HN 0.339 nan 8.250 nan 0.000 0.478 217 Q N 0.179 120.126 119.800 0.244 0.000 2.363 217 Q HA 0.239 4.580 4.340 0.001 0.000 0.265 217 Q C 0.416 176.396 176.000 -0.033 0.000 1.032 217 Q CA -0.256 55.572 55.803 0.043 0.000 0.746 217 Q CB 1.513 30.285 28.738 0.056 0.000 1.237 217 Q HN 0.156 nan 8.270 nan 0.000 0.475 218 R N 0.942 121.170 120.500 -0.453 0.000 2.189 218 R HA -0.023 4.318 4.340 0.001 0.000 0.218 218 R C 0.820 176.914 176.300 -0.343 0.000 1.074 218 R CA 0.695 56.343 56.100 -0.752 0.000 0.991 218 R CB 0.380 30.100 30.300 -0.967 0.000 0.883 218 R HN 0.402 nan 8.270 nan 0.000 0.457 219 N N 0.860 119.389 118.700 -0.285 0.000 2.494 219 N HA -0.020 4.720 4.740 0.001 0.000 0.182 219 N C 0.113 175.690 175.510 0.111 0.000 1.076 219 N CA 0.469 53.389 53.050 -0.217 0.000 0.908 219 N CB 0.211 38.517 38.487 -0.302 0.000 0.967 219 N HN 0.095 nan 8.380 nan 0.000 0.449 220 A N 0.630 123.528 122.820 0.130 0.000 3.030 220 A HA 0.304 4.625 4.320 0.001 0.000 0.273 220 A C 0.557 178.298 177.584 0.261 0.000 1.841 220 A CA 0.233 52.418 52.037 0.247 0.000 1.479 220 A CB -0.592 18.571 19.000 0.271 0.000 1.048 220 A HN 0.102 nan 8.150 nan 0.000 0.612 221 T N 0.112 114.833 114.554 0.279 0.000 2.739 221 T HA 0.645 4.995 4.350 0.001 0.000 0.303 221 T C -1.461 173.337 174.700 0.165 0.000 1.389 221 T CA 0.070 62.320 62.100 0.251 0.000 1.001 221 T CB 1.325 70.364 68.868 0.285 0.000 1.436 221 T HN 0.924 nan 8.240 nan 0.000 0.500 222 E N -0.464 119.774 120.200 0.064 0.000 2.421 222 E HA 0.441 4.792 4.350 0.001 0.000 0.278 222 E C -1.291 175.169 176.600 -0.234 0.000 1.141 222 E CA -1.074 55.267 56.400 -0.099 0.000 0.880 222 E CB 0.432 30.063 29.700 -0.114 0.000 1.381 222 E HN 0.745 nan 8.360 nan 0.000 0.436 223 T N -1.497 112.897 114.554 -0.266 0.000 2.902 223 T HA 0.528 4.879 4.350 0.001 0.000 0.280 223 T C -0.440 173.976 174.700 -0.473 0.000 0.992 223 T CA -0.476 61.485 62.100 -0.231 0.000 1.015 223 T CB 0.656 69.469 68.868 -0.091 0.000 1.044 223 T HN 0.573 nan 8.240 nan 0.000 0.520 224 H N 0.053 119.148 119.070 0.041 0.000 2.538 224 H HA 0.344 4.901 4.556 0.001 0.000 0.239 224 H C -1.178 174.141 175.328 -0.014 0.000 1.401 224 H CA -0.812 55.247 56.048 0.017 0.000 1.499 224 H CB 0.307 30.069 29.762 0.000 0.000 1.624 224 H HN 0.562 nan 8.280 nan 0.000 0.524 225 D N 2.427 122.883 120.400 0.092 0.000 2.193 225 D HA 0.218 4.859 4.640 0.001 0.000 0.244 225 D C 0.208 176.545 176.300 0.062 0.000 1.064 225 D CA -0.461 53.569 54.000 0.050 0.000 0.845 225 D CB 2.089 42.926 40.800 0.061 0.000 1.148 225 D HN 0.290 nan 8.370 nan 0.000 0.464 226 I N 2.776 123.314 120.570 -0.054 0.000 2.339 226 I HA 0.085 4.256 4.170 0.001 0.000 0.290 226 I C 1.041 177.302 176.117 0.240 0.000 0.994 226 I CA -0.458 60.812 61.300 -0.050 0.000 1.191 226 I CB 1.448 39.144 38.000 -0.505 0.000 1.343 226 I HN 0.225 nan 8.210 nan 0.000 0.458 227 L N 4.450 125.850 121.223 0.294 0.000 2.298 227 L HA 0.122 4.462 4.340 0.001 0.000 0.209 227 L C 0.880 177.908 176.870 0.264 0.000 1.084 227 L CA 0.774 55.785 54.840 0.285 0.000 0.816 227 L CB -0.353 41.797 42.059 0.152 0.000 0.967 227 L HN 0.799 nan 8.230 nan 0.000 0.460 228 S N -3.202 112.688 115.700 0.317 0.000 2.587 228 S HA 0.578 5.049 4.470 0.001 0.000 0.269 228 S C -2.062 172.879 174.600 0.568 0.000 1.154 228 S CA -0.795 57.526 58.200 0.202 0.000 0.824 228 S CB 1.809 65.090 63.200 0.134 0.000 1.118 228 S HN 0.096 nan 8.310 nan 0.000 0.462 229 W N 1.854 123.364 121.300 0.351 0.000 4.020 229 W HA 0.626 5.287 4.660 0.000 0.000 0.293 229 W C -1.508 175.318 176.519 0.510 0.000 1.236 229 W CA -0.140 57.544 57.345 0.565 0.000 1.265 229 W CB 1.250 31.201 29.460 0.819 0.000 1.248 229 W HN 1.299 nan 8.180 nan 0.000 0.501 230 S N 4.781 120.652 115.700 0.285 0.000 2.568 230 S HA 0.902 5.372 4.470 0.001 0.000 0.293 230 S C -1.583 172.825 174.600 -0.320 0.000 1.089 230 S CA -0.619 57.493 58.200 -0.146 0.000 0.945 230 S CB 2.623 65.795 63.200 -0.047 0.000 1.077 230 S HN 0.722 nan 8.310 nan 0.000 0.485 231 F N 1.017 120.384 119.950 -0.971 0.000 2.596 231 F HA 0.714 5.242 4.527 0.000 0.000 0.311 231 F C -0.885 174.490 175.800 -0.709 0.000 1.116 231 F CA -0.095 57.379 58.000 -0.876 0.000 0.957 231 F CB 2.071 40.196 39.000 -1.458 0.000 1.250 231 F HN 0.823 nan 8.300 nan 0.000 0.444 232 S N 4.063 119.199 115.700 -0.940 0.000 2.575 232 S HA 0.901 5.371 4.470 0.001 0.000 0.278 232 S C -1.584 172.661 174.600 -0.592 0.000 1.139 232 S CA -0.116 57.743 58.200 -0.569 0.000 0.954 232 S CB 1.262 64.274 63.200 -0.313 0.000 1.054 232 S HN 1.213 nan 8.310 nan 0.000 0.483 233 A N 2.692 125.343 122.820 -0.282 0.000 2.393 233 A HA 0.842 5.162 4.320 0.001 0.000 0.306 233 A C -0.598 177.004 177.584 0.030 0.000 1.050 233 A CA -0.664 51.336 52.037 -0.062 0.000 0.724 233 A CB 1.942 21.007 19.000 0.109 0.000 1.248 233 A HN 0.813 nan 8.150 nan 0.000 0.424 234 S N 1.990 117.730 115.700 0.067 0.000 2.659 234 S HA 0.588 5.058 4.470 0.001 0.000 0.312 234 S C -1.151 173.508 174.600 0.099 0.000 1.114 234 S CA -0.432 57.804 58.200 0.061 0.000 1.063 234 S CB 0.441 63.657 63.200 0.027 0.000 0.996 234 S HN 0.769 nan 8.310 nan 0.000 0.478 235 L N 8.321 129.603 121.223 0.098 0.000 2.313 235 L HA 0.496 4.837 4.340 0.001 0.000 0.273 235 L C -1.379 175.541 176.870 0.084 0.000 1.028 235 L CA -2.283 52.625 54.840 0.114 0.000 0.871 235 L CB 1.700 43.834 42.059 0.125 0.000 1.242 235 L HN 0.577 nan 8.230 nan 0.000 0.434 236 P HA -0.147 nan 4.420 nan 0.000 0.218 236 P C 0.975 178.309 177.300 0.057 0.000 1.146 236 P CA 0.601 63.735 63.100 0.057 0.000 0.820 236 P CB 0.007 31.738 31.700 0.052 0.000 0.778 237 G N 0.000 108.843 108.800 0.072 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 237 G CA 0.000 45.139 45.100 0.065 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925