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_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 0.000 176.633 176.600 0.055 0.000 0.988 1 K CA 0.000 56.314 56.287 0.046 0.000 0.838 1 K CB 0.000 32.529 32.500 0.049 0.000 1.064 2 T N 2.051 116.633 114.554 0.047 0.000 2.841 2 T HA 0.674 5.024 4.350 0.001 0.000 0.285 2 T C -0.601 174.132 174.700 0.054 0.000 0.991 2 T CA -0.520 61.609 62.100 0.048 0.000 0.966 2 T CB 0.686 69.568 68.868 0.024 0.000 0.962 2 T HN 0.701 nan 8.240 nan 0.000 0.438 3 I N 3.528 124.148 120.570 0.083 0.000 2.406 3 I HA 0.677 4.847 4.170 0.001 0.000 0.290 3 I C -0.623 175.539 176.117 0.075 0.000 0.999 3 I CA -0.300 61.056 61.300 0.093 0.000 1.124 3 I CB 1.001 39.080 38.000 0.131 0.000 1.289 3 I HN 0.774 nan 8.210 nan 0.000 0.441 4 S N 6.671 122.374 115.700 0.006 0.000 2.536 4 S HA 0.777 5.247 4.470 0.001 0.000 0.271 4 S C -0.957 173.562 174.600 -0.135 0.000 1.134 4 S CA -0.667 57.457 58.200 -0.127 0.000 0.897 4 S CB 1.746 64.870 63.200 -0.126 0.000 1.094 4 S HN 0.609 nan 8.310 nan 0.000 0.473 5 F N -0.363 119.407 119.950 -0.299 0.000 2.631 5 F HA 0.866 5.393 4.527 0.000 0.000 0.308 5 F C -1.049 174.434 175.800 -0.528 0.000 1.097 5 F CA -1.017 56.705 58.000 -0.462 0.000 0.952 5 F CB 1.342 39.952 39.000 -0.650 0.000 1.307 5 F HN 0.729 nan 8.300 nan 0.000 0.450 6 N N 1.015 119.485 118.700 -0.384 0.000 2.310 6 N HA 0.654 5.394 4.740 0.001 0.000 0.292 6 N C -2.343 172.859 175.510 -0.514 0.000 1.049 6 N CA -0.472 52.360 53.050 -0.365 0.000 0.849 6 N CB 1.521 39.883 38.487 -0.208 0.000 1.532 6 N HN 0.577 nan 8.380 nan 0.000 0.479 7 F N 2.260 122.184 119.950 -0.044 0.000 2.434 7 F HA 0.423 4.950 4.527 0.000 0.000 0.355 7 F C 1.061 176.813 175.800 -0.081 0.000 1.115 7 F CA -0.790 57.106 58.000 -0.172 0.000 1.010 7 F CB 1.426 40.127 39.000 -0.498 0.000 1.234 7 F HN 0.570 nan 8.300 nan 0.000 0.439 8 N N 1.170 119.951 118.700 0.134 0.000 2.216 8 N HA -0.070 4.671 4.740 0.001 0.000 0.183 8 N C 0.157 175.782 175.510 0.191 0.000 1.017 8 N CA 0.627 53.765 53.050 0.147 0.000 0.861 8 N CB 0.167 38.725 38.487 0.118 0.000 0.986 8 N HN 0.561 nan 8.380 nan 0.000 0.428 9 Q N -0.144 119.771 119.800 0.192 0.000 2.575 9 Q HA 0.230 4.571 4.340 0.001 0.000 0.290 9 Q C -1.807 174.340 176.000 0.245 0.000 0.963 9 Q CA -0.657 55.312 55.803 0.277 0.000 0.783 9 Q CB 0.735 29.608 28.738 0.224 0.000 1.467 9 Q HN -0.058 nan 8.270 nan 0.000 0.402 10 F N 1.500 121.575 119.950 0.209 0.000 2.415 10 F HA 0.406 4.933 4.527 0.000 0.000 0.348 10 F C 0.078 176.012 175.800 0.223 0.000 1.119 10 F CA -0.442 57.668 58.000 0.184 0.000 1.069 10 F CB 0.854 39.865 39.000 0.018 0.000 1.124 10 F HN 0.430 nan 8.300 nan 0.000 0.472 11 H N 0.727 119.897 119.070 0.167 0.000 2.525 11 H HA 0.238 4.795 4.556 0.001 0.000 0.339 11 H C -0.186 175.203 175.328 0.102 0.000 1.109 11 H CA -0.787 55.332 56.048 0.118 0.000 1.352 11 H CB 0.683 30.502 29.762 0.095 0.000 1.461 11 H HN 0.526 nan 8.280 nan 0.000 0.533 12 Q N 1.578 121.479 119.800 0.168 0.000 2.300 12 Q HA 0.198 4.539 4.340 0.001 0.000 0.280 12 Q C 0.223 176.288 176.000 0.108 0.000 1.033 12 Q CA 0.953 56.821 55.803 0.108 0.000 0.903 12 Q CB -0.211 28.566 28.738 0.065 0.000 1.195 12 Q HN 0.984 nan 8.270 nan 0.000 0.386 13 N N 2.291 121.039 118.700 0.080 0.000 2.663 13 N HA -0.216 4.524 4.740 0.001 0.000 0.263 13 N C -0.670 174.882 175.510 0.070 0.000 1.109 13 N CA 0.911 53.998 53.050 0.060 0.000 0.701 13 N CB -1.743 36.773 38.487 0.047 0.000 0.879 13 N HN 0.697 nan 8.380 nan 0.000 0.550 14 E N -0.367 119.876 120.200 0.072 0.000 2.283 14 E HA 0.410 4.761 4.350 0.001 0.000 0.278 14 E C 1.041 177.658 176.600 0.028 0.000 1.027 14 E CA -0.306 56.132 56.400 0.063 0.000 0.843 14 E CB 0.677 30.413 29.700 0.061 0.000 1.062 14 E HN 0.563 nan 8.360 nan 0.000 0.401 15 E N 2.284 122.494 120.200 0.017 0.000 2.274 15 E HA -0.155 4.196 4.350 0.001 0.000 0.194 15 E C 1.151 177.716 176.600 -0.058 0.000 0.996 15 E CA 0.527 56.916 56.400 -0.019 0.000 0.840 15 E CB 0.283 29.969 29.700 -0.023 0.000 0.772 15 E HN 0.545 nan 8.360 nan 0.000 0.491 16 Q N -0.160 119.629 119.800 -0.019 0.000 2.245 16 Q HA 0.044 4.385 4.340 0.001 0.000 0.201 16 Q C 1.177 177.078 176.000 -0.165 0.000 0.955 16 Q CA 0.606 56.353 55.803 -0.094 0.000 0.870 16 Q CB 0.326 29.195 28.738 0.219 0.000 0.945 16 Q HN 0.288 nan 8.270 nan 0.000 0.461 17 L N 0.058 121.254 121.223 -0.045 0.000 2.440 17 L HA 0.413 4.754 4.340 0.001 0.000 0.262 17 L C 0.012 176.860 176.870 -0.036 0.000 1.072 17 L CA -0.678 54.155 54.840 -0.012 0.000 0.798 17 L CB 0.719 42.804 42.059 0.043 0.000 1.307 17 L HN -0.208 nan 8.230 nan 0.000 0.475 18 K N 1.245 121.642 120.400 -0.004 0.000 2.761 18 K HA 0.377 4.697 4.320 0.001 0.000 0.257 18 K C -1.713 174.896 176.600 0.014 0.000 1.053 18 K CA -0.443 55.838 56.287 -0.011 0.000 1.035 18 K CB 0.716 33.198 32.500 -0.029 0.000 1.267 18 K HN 0.164 nan 8.250 nan 0.000 0.505 19 L N 3.006 124.235 121.223 0.010 0.000 2.371 19 L HA 0.434 4.774 4.340 0.001 0.000 0.272 19 L C -0.022 176.853 176.870 0.010 0.000 1.124 19 L CA 0.333 55.179 54.840 0.010 0.000 0.816 19 L CB 1.252 43.311 42.059 0.000 0.000 1.129 19 L HN 0.609 nan 8.230 nan 0.000 0.448 20 Q N 3.328 123.136 119.800 0.013 0.000 2.372 20 Q HA 0.595 4.935 4.340 0.001 0.000 0.273 20 Q C -0.349 175.653 176.000 0.004 0.000 1.078 20 Q CA -0.932 54.877 55.803 0.011 0.000 0.806 20 Q CB 2.720 31.470 28.738 0.021 0.000 1.332 20 Q HN 0.453 nan 8.270 nan 0.000 0.435 21 R N 0.643 121.143 120.500 0.000 0.000 3.895 21 R HA -0.215 4.125 4.340 0.001 0.000 0.431 21 R C 0.232 176.532 176.300 0.001 0.000 0.241 21 R CA 1.535 57.634 56.100 -0.003 0.000 1.369 21 R CB -1.412 28.884 30.300 -0.008 0.000 1.017 21 R HN 0.827 nan 8.270 nan 0.000 0.556 22 D N 1.492 121.894 120.400 0.003 0.000 2.378 22 D HA 0.126 4.767 4.640 0.001 0.000 0.222 22 D C 0.513 176.815 176.300 0.003 0.000 0.980 22 D CA 1.138 55.144 54.000 0.009 0.000 0.907 22 D CB -0.282 40.531 40.800 0.022 0.000 0.899 22 D HN 0.555 nan 8.370 nan 0.000 0.527 23 A N 1.252 124.069 122.820 -0.005 0.000 2.520 23 A HA 0.368 4.688 4.320 0.001 0.000 0.245 23 A C 0.693 178.263 177.584 -0.024 0.000 1.072 23 A CA 0.055 52.079 52.037 -0.022 0.000 0.761 23 A CB 0.029 19.015 19.000 -0.023 0.000 1.004 23 A HN 0.307 nan 8.150 nan 0.000 0.499 24 R N 1.122 121.598 120.500 -0.041 0.000 2.692 24 R HA 0.656 4.997 4.340 0.001 0.000 0.269 24 R C -1.826 174.442 176.300 -0.052 0.000 1.030 24 R CA -0.893 55.188 56.100 -0.032 0.000 0.882 24 R CB 0.899 31.191 30.300 -0.013 0.000 1.250 24 R HN 0.411 nan 8.270 nan 0.000 0.465 25 I N 2.922 123.476 120.570 -0.027 0.000 2.312 25 I HA 0.219 4.389 4.170 0.001 0.000 0.290 25 I C 0.552 176.668 176.117 -0.001 0.000 1.008 25 I CA -0.724 60.566 61.300 -0.017 0.000 1.226 25 I CB 1.802 39.826 38.000 0.039 0.000 1.371 25 I HN 0.875 nan 8.210 nan 0.000 0.468 26 S N 3.623 119.317 115.700 -0.010 0.000 2.596 26 S HA 0.051 4.522 4.470 0.001 0.000 0.260 26 S C 1.330 175.936 174.600 0.011 0.000 1.336 26 S CA -0.098 58.101 58.200 -0.001 0.000 0.993 26 S CB 1.209 64.404 63.200 -0.008 0.000 0.923 26 S HN 0.740 nan 8.310 nan 0.000 0.567 27 S N 0.732 116.436 115.700 0.007 0.000 2.447 27 S HA -0.136 4.334 4.470 0.001 0.000 0.233 27 S C 1.003 175.604 174.600 0.002 0.000 1.006 27 S CA 0.669 58.873 58.200 0.006 0.000 0.957 27 S CB -0.915 62.288 63.200 0.004 0.000 0.773 27 S HN 0.907 nan 8.310 nan 0.000 0.507 28 N N 0.827 119.531 118.700 0.005 0.000 2.455 28 N HA 0.321 5.061 4.740 0.001 0.000 0.258 28 N C 0.631 176.154 175.510 0.023 0.000 1.158 28 N CA 0.594 53.648 53.050 0.007 0.000 0.893 28 N CB -0.349 38.143 38.487 0.008 0.000 1.173 28 N HN 0.558 nan 8.380 nan 0.000 0.503 29 S N -1.792 113.928 115.700 0.032 0.000 3.084 29 S HA -0.184 4.287 4.470 0.001 0.000 0.277 29 S C 0.074 174.766 174.600 0.152 0.000 1.295 29 S CA 1.015 59.270 58.200 0.091 0.000 1.170 29 S CB -2.306 nan 63.200 nan 0.000 1.412 29 S HN 0.794 nan 8.310 nan 0.000 0.669 30 V N 1.412 121.363 119.914 0.061 0.000 2.472 30 V HA 0.819 4.940 4.120 0.001 0.000 0.290 30 V C 0.136 176.143 176.094 -0.144 0.000 1.037 30 V CA -0.751 61.544 62.300 -0.009 0.000 0.908 30 V CB 1.560 33.375 31.823 -0.013 0.000 0.985 30 V HN 1.074 nan 8.190 nan 0.000 0.454 31 L N 6.697 127.677 121.223 -0.404 0.000 2.325 31 L HA 0.475 4.815 4.340 0.001 0.000 0.284 31 L C 0.187 176.868 176.870 -0.314 0.000 1.089 31 L CA 0.460 54.995 54.840 -0.509 0.000 0.836 31 L CB 0.342 41.760 42.059 -1.069 0.000 1.184 31 L HN 0.768 nan 8.230 nan 0.000 0.444 32 E N 6.059 126.150 120.200 -0.182 0.000 2.046 32 E HA 0.144 4.494 4.350 0.001 0.000 0.279 32 E C 0.687 177.237 176.600 -0.084 0.000 0.989 32 E CA -0.250 56.086 56.400 -0.106 0.000 0.798 32 E CB 1.175 30.841 29.700 -0.057 0.000 1.086 32 E HN 0.713 nan 8.360 nan 0.000 0.399 33 L N 1.710 122.890 121.223 -0.072 0.000 2.072 33 L HA -0.063 4.278 4.340 0.001 0.000 0.205 33 L C 1.472 178.352 176.870 0.017 0.000 1.079 33 L CA 1.039 55.855 54.840 -0.041 0.000 0.752 33 L CB -0.446 41.583 42.059 -0.048 0.000 0.906 33 L HN 0.503 nan 8.230 nan 0.000 0.436 34 T N -2.843 111.755 114.554 0.073 0.000 2.948 34 T HA 0.295 4.646 4.350 0.001 0.000 0.285 34 T C -0.275 174.465 174.700 0.067 0.000 1.019 34 T CA -0.899 61.261 62.100 0.100 0.000 1.013 34 T CB 2.207 71.204 68.868 0.216 0.000 1.117 34 T HN -0.087 nan 8.240 nan 0.000 0.533 35 K N 0.353 120.797 120.400 0.073 0.000 2.322 35 K HA 0.466 4.786 4.320 0.001 0.000 0.283 35 K C -1.176 175.460 176.600 0.061 0.000 1.042 35 K CA -0.599 55.724 56.287 0.060 0.000 0.958 35 K CB 0.659 33.202 32.500 0.070 0.000 0.984 35 K HN 0.504 nan 8.250 nan 0.000 0.473 36 V N 6.207 126.144 119.914 0.039 0.000 2.509 36 V HA 0.297 4.417 4.120 0.001 0.000 0.289 36 V C -1.147 174.962 176.094 0.026 0.000 1.026 36 V CA -0.698 61.620 62.300 0.030 0.000 0.872 36 V CB 1.548 33.374 31.823 0.004 0.000 1.017 36 V HN 0.526 nan 8.190 nan 0.000 0.436 37 V N 3.369 123.304 119.914 0.035 0.000 2.370 37 V HA 0.597 4.717 4.120 0.001 0.000 0.279 37 V C 0.397 176.504 176.094 0.023 0.000 1.029 37 V CA 0.055 62.372 62.300 0.028 0.000 0.870 37 V CB 0.442 32.285 31.823 0.033 0.000 0.984 37 V HN 1.069 nan 8.190 nan 0.000 0.451 38 N N 3.903 122.612 118.700 0.014 0.000 2.714 38 N HA -0.182 4.558 4.740 0.001 0.000 0.253 38 N C 1.124 176.639 175.510 0.008 0.000 1.024 38 N CA 0.561 53.617 53.050 0.010 0.000 0.726 38 N CB -1.185 37.309 38.487 0.012 0.000 0.908 38 N HN 1.830 nan 8.380 nan 0.000 0.542 39 G N -2.220 106.580 108.800 -0.000 0.000 2.184 39 G HA2 -0.337 3.623 3.960 0.001 0.000 0.264 39 G HA3 -0.337 3.623 3.960 0.001 0.000 0.264 39 G C 0.115 175.001 174.900 -0.023 0.000 0.975 39 G CA 0.499 45.590 45.100 -0.014 0.000 0.642 39 G HN 0.486 nan 8.290 nan 0.000 0.536 40 V N 2.640 122.558 119.914 0.007 0.000 2.448 40 V HA 0.584 4.704 4.120 0.001 0.000 0.295 40 V C -1.792 174.332 176.094 0.050 0.000 1.025 40 V CA -1.712 60.606 62.300 0.030 0.000 0.859 40 V CB 2.184 34.075 31.823 0.113 0.000 0.988 40 V HN 0.182 nan 8.190 nan 0.000 0.431 41 P HA 0.298 nan 4.420 nan 0.000 0.279 41 P C -0.417 176.975 177.300 0.153 0.000 1.239 41 P CA -0.076 63.067 63.100 0.072 0.000 0.789 41 P CB 1.099 32.809 31.700 0.017 0.000 0.933 42 T N 2.361 117.006 114.554 0.153 0.000 2.934 42 T HA 0.446 4.796 4.350 0.001 0.000 0.283 42 T C 0.265 175.149 174.700 0.306 0.000 1.005 42 T CA -0.432 61.790 62.100 0.203 0.000 1.041 42 T CB 0.634 69.621 68.868 0.198 0.000 1.042 42 T HN 0.504 nan 8.240 nan 0.000 0.505 43 W N 0.990 122.320 121.300 0.050 0.000 1.998 43 W HA 0.466 5.126 4.660 0.001 0.000 0.441 43 W C 0.326 176.859 176.519 0.022 0.000 1.859 43 W CA -1.684 55.682 57.345 0.036 0.000 2.071 43 W CB -1.343 28.123 29.460 0.011 0.000 1.474 43 W HN 0.699 nan 8.180 nan 0.000 0.734 44 N N -0.280 118.307 118.700 -0.188 0.000 2.696 44 N HA -0.244 4.496 4.740 0.001 0.000 0.249 44 N C -0.995 174.471 175.510 -0.073 0.000 1.090 44 N CA 1.260 54.120 53.050 -0.318 0.000 0.716 44 N CB -1.230 36.918 38.487 -0.566 0.000 1.020 44 N HN 0.664 nan 8.380 nan 0.000 0.548 45 S N -0.984 114.724 115.700 0.014 0.000 2.501 45 S HA 0.815 5.285 4.470 0.001 0.000 0.301 45 S C -0.640 173.973 174.600 0.022 0.000 1.096 45 S CA 0.014 58.239 58.200 0.040 0.000 1.063 45 S CB 1.428 64.684 63.200 0.094 0.000 1.042 45 S HN 0.223 nan 8.310 nan 0.000 0.494 46 T N 2.417 116.977 114.554 0.010 0.000 3.041 46 T HA 0.714 5.064 4.350 0.001 0.000 0.321 46 T C -0.449 174.250 174.700 -0.003 0.000 1.184 46 T CA -0.682 61.416 62.100 -0.003 0.000 1.050 46 T CB 1.534 70.388 68.868 -0.023 0.000 1.159 46 T HN 0.935 nan 8.240 nan 0.000 0.469 47 G N 1.778 110.574 108.800 -0.006 0.000 2.720 47 G HA2 0.751 4.711 3.960 0.001 0.000 0.295 47 G HA3 0.751 4.711 3.960 0.001 0.000 0.295 47 G C -1.782 173.115 174.900 -0.006 0.000 1.437 47 G CA -0.885 44.212 45.100 -0.005 0.000 0.886 47 G HN 0.643 nan 8.290 nan 0.000 0.509 48 R N -0.743 119.763 120.500 0.010 0.000 2.808 48 R HA 0.821 5.162 4.340 0.001 0.000 0.272 48 R C -0.999 175.338 176.300 0.061 0.000 0.995 48 R CA -0.837 55.293 56.100 0.050 0.000 0.917 48 R CB 2.673 33.012 30.300 0.065 0.000 1.217 48 R HN 0.883 nan 8.270 nan 0.000 0.471 49 A N 2.403 125.286 122.820 0.105 0.000 2.414 49 A HA 0.568 4.889 4.320 0.001 0.000 0.286 49 A C -1.531 176.121 177.584 0.114 0.000 1.073 49 A CA -0.622 51.467 52.037 0.088 0.000 0.727 49 A CB 0.985 20.015 19.000 0.050 0.000 1.215 49 A HN 0.298 nan 8.150 nan 0.000 0.430 50 L N 1.919 123.197 121.223 0.091 0.000 2.346 50 L HA 0.395 4.735 4.340 0.001 0.000 0.274 50 L C -0.259 176.685 176.870 0.123 0.000 1.007 50 L CA -0.648 54.230 54.840 0.064 0.000 0.818 50 L CB 1.127 43.189 42.059 0.004 0.000 1.284 50 L HN 0.794 nan 8.230 nan 0.000 0.424 51 Y N 1.664 122.004 120.300 0.067 0.000 2.544 51 Y HA 0.202 4.753 4.550 0.000 0.000 0.330 51 Y C 1.394 177.228 175.900 -0.110 0.000 1.136 51 Y CA 0.356 58.429 58.100 -0.044 0.000 1.417 51 Y CB 1.287 39.564 38.460 -0.305 0.000 1.229 51 Y HN 0.800 nan 8.280 nan 0.000 0.532 52 A N 5.456 127.908 122.820 -0.614 0.000 1.997 52 A HA -0.173 4.147 4.320 0.001 0.000 0.221 52 A C 0.922 178.293 177.584 -0.355 0.000 1.172 52 A CA 1.446 53.221 52.037 -0.436 0.000 0.645 52 A CB -0.403 18.349 19.000 -0.415 0.000 0.813 52 A HN 0.722 nan 8.150 nan 0.000 0.454 53 K N 0.081 120.205 120.400 -0.460 0.000 2.164 53 K HA 0.399 4.719 4.320 0.001 0.000 0.258 53 K C -2.822 173.812 176.600 0.057 0.000 0.951 53 K CA -2.390 53.829 56.287 -0.113 0.000 0.844 53 K CB 1.595 34.079 32.500 -0.027 0.000 1.099 53 K HN 0.096 nan 8.250 nan 0.000 0.435 54 P HA 0.033 nan 4.420 nan 0.000 0.275 54 P C -0.732 176.585 177.300 0.028 0.000 1.227 54 P CA -0.453 62.649 63.100 0.004 0.000 0.781 54 P CB 1.008 32.695 31.700 -0.022 0.000 0.906 55 V N 0.533 120.454 119.914 0.012 0.000 2.513 55 V HA 0.429 4.549 4.120 0.001 0.000 0.299 55 V C -0.141 175.979 176.094 0.044 0.000 1.035 55 V CA -0.993 61.331 62.300 0.041 0.000 0.889 55 V CB 1.504 33.351 31.823 0.039 0.000 0.988 55 V HN 0.521 nan 8.190 nan 0.000 0.440 56 Q N 2.604 122.438 119.800 0.058 0.000 2.361 56 Q HA 0.374 4.715 4.340 0.001 0.000 0.250 56 Q C 0.722 176.791 176.000 0.115 0.000 1.023 56 Q CA -0.212 55.614 55.803 0.038 0.000 0.915 56 Q CB 1.636 30.381 28.738 0.010 0.000 1.238 56 Q HN 1.047 nan 8.270 nan 0.000 0.451 57 V N 3.113 123.117 119.914 0.150 0.000 3.129 57 V HA 0.195 4.315 4.120 0.001 0.000 0.259 57 V C 0.317 176.662 176.094 0.419 0.000 1.116 57 V CA 0.171 62.640 62.300 0.281 0.000 1.127 57 V CB -0.969 31.029 31.823 0.293 0.000 0.742 57 V HN 0.716 nan 8.190 nan 0.000 0.474 58 W N -0.900 120.453 121.300 0.089 0.000 3.059 58 W HA 0.657 5.317 4.660 0.000 0.000 0.329 58 W C -2.533 174.023 176.519 0.062 0.000 1.246 58 W CA -0.859 56.535 57.345 0.082 0.000 1.190 58 W CB 1.336 30.845 29.460 0.083 0.000 1.423 58 W HN 0.004 nan 8.180 nan 0.000 0.571 59 D N 0.882 121.478 120.400 0.327 0.000 2.492 59 D HA 0.312 4.953 4.640 0.001 0.000 0.248 59 D C 1.083 177.515 176.300 0.219 0.000 1.101 59 D CA -0.180 53.869 54.000 0.082 0.000 0.840 59 D CB 2.366 43.228 40.800 0.103 0.000 1.209 59 D HN 0.364 nan 8.370 nan 0.000 0.524 60 S N 1.754 117.424 115.700 -0.049 0.000 2.383 60 S HA -0.146 4.325 4.470 0.001 0.000 0.227 60 S C 1.637 176.327 174.600 0.151 0.000 1.026 60 S CA 1.233 59.522 58.200 0.149 0.000 0.981 60 S CB -0.422 62.754 63.200 -0.040 0.000 0.818 60 S HN 0.505 nan 8.310 nan 0.000 0.472 61 T N 2.602 117.199 114.554 0.071 0.000 2.708 61 T HA -0.097 4.254 4.350 0.001 0.000 0.266 61 T C 2.213 176.962 174.700 0.081 0.000 1.037 61 T CA 2.143 64.280 62.100 0.062 0.000 1.146 61 T CB -0.958 67.930 68.868 0.033 0.000 0.865 61 T HN 0.849 nan 8.240 nan 0.000 0.435 62 T N -1.803 112.809 114.554 0.096 0.000 3.037 62 T HA 0.428 4.779 4.350 0.001 0.000 0.251 62 T C 1.876 176.647 174.700 0.118 0.000 1.079 62 T CA 0.852 63.007 62.100 0.092 0.000 1.067 62 T CB 0.046 68.962 68.868 0.081 0.000 0.948 62 T HN 0.572 nan 8.240 nan 0.000 0.496 63 G N 1.621 110.532 108.800 0.185 0.000 2.179 63 G HA2 -0.270 3.690 3.960 0.001 0.000 0.260 63 G HA3 -0.270 3.690 3.960 0.001 0.000 0.260 63 G C -0.069 174.941 174.900 0.184 0.000 0.977 63 G CA 0.011 45.231 45.100 0.201 0.000 0.641 63 G HN 0.695 nan 8.290 nan 0.000 0.533 64 N N -0.535 118.277 118.700 0.187 0.000 2.453 64 N HA 0.453 5.193 4.740 0.001 0.000 0.253 64 N C -0.164 175.495 175.510 0.247 0.000 1.252 64 N CA 0.474 53.623 53.050 0.166 0.000 0.917 64 N CB 2.043 40.609 38.487 0.131 0.000 1.117 64 N HN 0.405 nan 8.380 nan 0.000 0.442 65 V N 0.518 120.555 119.914 0.205 0.000 2.914 65 V HA 0.774 4.894 4.120 0.001 0.000 0.314 65 V C -0.811 175.432 176.094 0.249 0.000 1.084 65 V CA -0.590 61.873 62.300 0.271 0.000 0.963 65 V CB 1.605 33.545 31.823 0.195 0.000 1.025 65 V HN 0.754 nan 8.190 nan 0.000 0.432 66 A N 3.831 126.834 122.820 0.304 0.000 2.302 66 A HA 0.800 5.120 4.320 0.001 0.000 0.285 66 A C 0.165 177.956 177.584 0.344 0.000 1.105 66 A CA -0.272 51.934 52.037 0.282 0.000 0.816 66 A CB 0.878 20.050 19.000 0.287 0.000 1.067 66 A HN 1.018 nan 8.150 nan 0.000 0.489 67 S N 0.256 116.088 115.700 0.220 0.000 2.475 67 S HA 0.724 5.195 4.470 0.001 0.000 0.298 67 S C -0.806 173.877 174.600 0.139 0.000 1.119 67 S CA -0.285 57.992 58.200 0.129 0.000 1.085 67 S CB 0.487 63.675 63.200 -0.019 0.000 1.028 67 S HN 0.712 nan 8.310 nan 0.000 0.489 68 F N 0.526 120.520 119.950 0.072 0.000 2.613 68 F HA 0.815 5.343 4.527 0.000 0.000 0.314 68 F C -0.655 175.013 175.800 -0.220 0.000 1.075 68 F CA -1.082 56.817 58.000 -0.169 0.000 0.945 68 F CB 1.337 40.175 39.000 -0.271 0.000 1.310 68 F HN 0.486 nan 8.300 nan 0.000 0.467 69 E N 1.236 121.350 120.200 -0.142 0.000 2.263 69 E HA 0.441 4.791 4.350 0.001 0.000 0.268 69 E C -1.846 174.613 176.600 -0.236 0.000 0.884 69 E CA -0.569 55.727 56.400 -0.175 0.000 0.766 69 E CB 2.132 31.718 29.700 -0.190 0.000 1.196 69 E HN 0.913 nan 8.360 nan 0.000 0.416 70 T N 3.707 118.191 114.554 -0.116 0.000 2.861 70 T HA 0.596 4.947 4.350 0.001 0.000 0.287 70 T C -1.225 173.481 174.700 0.011 0.000 1.003 70 T CA -0.598 61.475 62.100 -0.045 0.000 0.977 70 T CB 0.780 69.687 68.868 0.066 0.000 0.996 70 T HN 0.461 nan 8.240 nan 0.000 0.448 71 R N 3.120 123.702 120.500 0.137 0.000 2.628 71 R HA 0.738 5.078 4.340 0.001 0.000 0.288 71 R C -1.325 175.210 176.300 0.392 0.000 0.980 71 R CA -0.779 55.356 56.100 0.059 0.000 0.891 71 R CB 1.657 31.957 30.300 0.000 0.000 1.188 71 R HN 0.636 nan 8.270 nan 0.000 0.450 72 F N -1.849 118.296 119.950 0.325 0.000 2.686 72 F HA 0.676 5.203 4.527 0.000 0.000 0.311 72 F C -1.091 174.839 175.800 0.218 0.000 1.128 72 F CA -1.079 57.167 58.000 0.411 0.000 0.946 72 F CB 1.670 41.035 39.000 0.607 0.000 1.336 72 F HN 0.217 nan 8.300 nan 0.000 0.457 73 S N 1.412 117.381 115.700 0.448 0.000 2.513 73 S HA 0.834 5.304 4.470 0.001 0.000 0.299 73 S C -1.289 173.468 174.600 0.261 0.000 1.087 73 S CA -0.606 57.704 58.200 0.184 0.000 1.012 73 S CB 1.518 64.777 63.200 0.099 0.000 1.044 73 S HN 0.754 nan 8.310 nan 0.000 0.485 74 F N -0.547 119.453 119.950 0.084 0.000 2.629 74 F HA 0.896 5.423 4.527 0.001 0.000 0.316 74 F C -0.543 175.271 175.800 0.024 0.000 1.081 74 F CA -0.990 57.018 58.000 0.013 0.000 0.954 74 F CB 1.395 40.378 39.000 -0.029 0.000 1.337 74 F HN 0.448 nan 8.300 nan 0.000 0.474 75 S N 1.843 117.729 115.700 0.310 0.000 2.571 75 S HA 0.780 5.250 4.470 0.001 0.000 0.284 75 S C -1.457 173.291 174.600 0.246 0.000 1.128 75 S CA -0.554 57.766 58.200 0.199 0.000 0.970 75 S CB 0.893 64.138 63.200 0.074 0.000 1.039 75 S HN 0.669 nan 8.310 nan 0.000 0.485 76 I N 4.128 124.844 120.570 0.243 0.000 2.448 76 I HA 0.421 4.591 4.170 0.001 0.000 0.281 76 I C -0.300 175.842 176.117 0.041 0.000 1.027 76 I CA -0.561 60.806 61.300 0.112 0.000 1.111 76 I CB 1.707 39.834 38.000 0.212 0.000 1.236 76 I HN 0.495 nan 8.210 nan 0.000 0.452 77 R N 5.909 126.383 120.500 -0.044 0.000 2.229 77 R HA 0.364 4.705 4.340 0.001 0.000 0.332 77 R C -0.767 175.468 176.300 -0.109 0.000 0.989 77 R CA -0.338 55.722 56.100 -0.066 0.000 0.842 77 R CB 0.831 31.084 30.300 -0.079 0.000 1.119 77 R HN 0.503 nan 8.270 nan 0.000 0.456 78 Q N 6.101 125.848 119.800 -0.087 0.000 2.503 78 Q HA 0.183 4.523 4.340 0.001 0.000 0.227 78 Q C -1.881 174.016 176.000 -0.172 0.000 1.109 78 Q CA -1.890 53.856 55.803 -0.095 0.000 0.922 78 Q CB 1.518 30.243 28.738 -0.020 0.000 1.249 78 Q HN 0.548 nan 8.270 nan 0.000 0.530 79 P HA -0.146 nan 4.420 nan 0.000 0.216 79 P C -0.473 176.522 177.300 -0.508 0.000 1.153 79 P CA 1.126 63.888 63.100 -0.564 0.000 0.848 79 P CB 0.267 31.352 31.700 -1.025 0.000 0.787 80 F N 0.036 119.976 119.950 -0.016 0.000 2.293 80 F HA 0.327 4.855 4.527 0.001 0.000 0.370 80 F C -1.293 174.501 175.800 -0.011 0.000 1.090 80 F CA -2.789 55.198 58.000 -0.022 0.000 1.133 80 F CB 0.316 39.294 39.000 -0.037 0.000 1.360 80 F HN -0.035 nan 8.300 nan 0.000 0.489 81 P HA -0.166 nan 4.420 nan 0.000 0.220 81 P C 1.862 179.211 177.300 0.082 0.000 1.152 81 P CA 1.525 64.672 63.100 0.079 0.000 0.812 81 P CB 0.187 31.913 31.700 0.044 0.000 0.792 82 R N 1.415 121.964 120.500 0.082 0.000 2.344 82 R HA -0.232 4.108 4.340 0.001 0.000 0.210 82 R C 0.218 176.517 176.300 -0.001 0.000 1.089 82 R CA 3.421 59.542 56.100 0.035 0.000 0.748 82 R CB -3.650 26.661 30.300 0.018 0.000 0.934 82 R HN 0.413 nan 8.270 nan 0.000 0.364 83 P HA 0.148 nan 4.420 nan 0.000 0.212 83 P C -0.251 177.015 177.300 -0.056 0.000 1.163 83 P CA 1.293 64.302 63.100 -0.151 0.000 0.892 83 P CB 0.247 31.722 31.700 -0.375 0.000 0.766 84 H N -3.949 115.205 119.070 0.141 0.000 3.163 84 H HA 0.309 4.865 4.556 0.001 0.000 0.298 84 H C -3.382 172.081 175.328 0.225 0.000 1.187 84 H CA -1.791 54.371 56.048 0.190 0.000 1.525 84 H CB 0.098 30.025 29.762 0.275 0.000 2.172 84 H HN -0.119 nan 8.280 nan 0.000 0.397 85 P HA 0.459 nan 4.420 nan 0.000 0.272 85 P C -0.722 176.791 177.300 0.355 0.000 1.230 85 P CA 0.112 63.379 63.100 0.279 0.000 0.788 85 P CB 1.015 32.825 31.700 0.183 0.000 0.949 86 A N 1.139 124.127 122.820 0.280 0.000 2.605 86 A HA 0.419 4.739 4.320 0.001 0.000 0.294 86 A C -0.304 177.439 177.584 0.266 0.000 1.062 86 A CA -0.375 51.803 52.037 0.235 0.000 0.682 86 A CB 0.905 19.866 19.000 -0.065 0.000 1.278 86 A HN 0.451 nan 8.150 nan 0.000 0.410 87 D N -0.241 120.325 120.400 0.277 0.000 2.716 87 D HA 0.420 5.060 4.640 0.001 0.000 0.273 87 D C 0.862 177.400 176.300 0.398 0.000 1.024 87 D CA 1.633 55.795 54.000 0.271 0.000 0.944 87 D CB 1.480 42.360 40.800 0.134 0.000 1.186 87 D HN 1.240 nan 8.370 nan 0.000 0.485 88 G N 0.470 109.436 108.800 0.277 0.000 2.352 88 G HA2 0.347 4.308 3.960 0.001 0.000 0.283 88 G HA3 0.347 4.308 3.960 0.001 0.000 0.283 88 G C -2.046 172.651 174.900 -0.339 0.000 1.308 88 G CA -0.392 44.786 45.100 0.130 0.000 0.892 88 G HN 0.200 nan 8.290 nan 0.000 0.504 89 L N -1.812 119.225 121.223 -0.310 0.000 2.359 89 L HA 1.013 5.354 4.340 0.001 0.000 0.256 89 L C -0.228 176.466 176.870 -0.294 0.000 1.026 89 L CA -1.204 53.439 54.840 -0.329 0.000 0.828 89 L CB 2.029 43.956 42.059 -0.219 0.000 1.406 89 L HN 1.836 nan 8.230 nan 0.000 0.413 90 V N -1.372 118.447 119.914 -0.159 0.000 3.087 90 V HA 0.661 4.781 4.120 0.001 0.000 0.306 90 V C -1.379 174.830 176.094 0.192 0.000 1.187 90 V CA -0.570 61.716 62.300 -0.022 0.000 0.999 90 V CB 1.781 33.483 31.823 -0.201 0.000 1.049 90 V HN 0.961 nan 8.190 nan 0.000 0.431 91 F N 6.269 126.301 119.950 0.137 0.000 2.404 91 F HA 0.886 5.413 4.527 0.001 0.000 0.354 91 F C -0.792 175.079 175.800 0.118 0.000 1.122 91 F CA -1.454 56.519 58.000 -0.044 0.000 1.080 91 F CB 1.267 40.302 39.000 0.059 0.000 1.131 91 F HN 0.755 nan 8.300 nan 0.000 0.471 92 F N 5.905 125.307 119.950 -0.913 0.000 2.620 92 F HA 0.851 5.378 4.527 0.000 0.000 0.320 92 F C -1.858 173.548 175.800 -0.656 0.000 1.069 92 F CA -2.008 55.656 58.000 -0.560 0.000 0.953 92 F CB 1.182 40.005 39.000 -0.294 0.000 1.322 92 F HN 0.250 nan 8.300 nan 0.000 0.479 93 I N 2.028 122.383 120.570 -0.358 0.000 2.533 93 I HA 0.817 4.987 4.170 0.001 0.000 0.290 93 I C -0.580 175.506 176.117 -0.053 0.000 1.056 93 I CA -0.984 60.096 61.300 -0.366 0.000 1.057 93 I CB 1.567 39.446 38.000 -0.201 0.000 1.240 93 I HN 1.067 nan 8.210 nan 0.000 0.423 94 A N 6.645 129.389 122.820 -0.126 0.000 2.581 94 A HA 0.876 5.196 4.320 0.001 0.000 0.290 94 A C -3.022 174.506 177.584 -0.093 0.000 1.119 94 A CA -1.453 50.578 52.037 -0.010 0.000 0.670 94 A CB 1.562 20.579 19.000 0.028 0.000 1.280 94 A HN 0.385 nan 8.150 nan 0.000 0.425 95 P HA 0.267 nan 4.420 nan 0.000 0.270 95 P C -2.478 174.758 177.300 -0.107 0.000 1.223 95 P CA -0.627 62.429 63.100 -0.073 0.000 0.785 95 P CB -0.034 31.642 31.700 -0.040 0.000 0.923 96 P HA 0.075 nan 4.420 nan 0.000 0.276 96 P C -0.555 176.714 177.300 -0.053 0.000 1.252 96 P CA -0.172 62.888 63.100 -0.068 0.000 0.802 96 P CB 0.263 31.932 31.700 -0.052 0.000 1.035 97 N N -2.755 115.920 118.700 -0.042 0.000 2.815 97 N HA -0.117 4.624 4.740 0.001 0.000 0.249 97 N C -0.058 175.450 175.510 -0.003 0.000 1.114 97 N CA 0.428 53.467 53.050 -0.019 0.000 0.717 97 N CB -1.891 36.590 38.487 -0.011 0.000 1.074 97 N HN 0.668 nan 8.380 nan 0.000 0.555 98 T N -2.779 111.761 114.554 -0.024 0.000 2.874 98 T HA 0.410 4.760 4.350 0.001 0.000 0.281 98 T C -0.021 174.731 174.700 0.086 0.000 0.994 98 T CA -0.453 61.658 62.100 0.019 0.000 1.015 98 T CB 2.572 71.293 68.868 -0.245 0.000 1.028 98 T HN 0.121 nan 8.240 nan 0.000 0.523 99 Q N 0.004 119.905 119.800 0.168 0.000 2.387 99 Q HA 0.346 4.687 4.340 0.001 0.000 0.273 99 Q C -0.696 175.360 176.000 0.095 0.000 1.089 99 Q CA -0.817 55.043 55.803 0.095 0.000 0.824 99 Q CB 2.136 30.906 28.738 0.053 0.000 1.367 99 Q HN 0.834 nan 8.270 nan 0.000 0.443 100 T N 1.530 116.102 114.554 0.029 0.000 2.822 100 T HA 0.070 4.420 4.350 0.001 0.000 0.288 100 T C 0.482 175.149 174.700 -0.055 0.000 0.991 100 T CA 0.233 62.325 62.100 -0.015 0.000 1.176 100 T CB 0.205 69.057 68.868 -0.027 0.000 0.951 100 T HN 0.671 nan 8.240 nan 0.000 0.526 101 G N 2.126 110.870 108.800 -0.092 0.000 2.504 101 G HA2 0.369 4.329 3.960 0.001 0.000 0.257 101 G HA3 0.369 4.329 3.960 0.001 0.000 0.257 101 G C -0.113 174.697 174.900 -0.150 0.000 1.451 101 G CA -0.654 44.337 45.100 -0.182 0.000 1.059 101 G HN 0.684 nan 8.290 nan 0.000 0.550 102 E N -0.735 119.348 120.200 -0.194 0.000 2.414 102 E HA 0.404 4.755 4.350 0.001 0.000 0.263 102 E C 1.023 177.632 176.600 0.016 0.000 1.000 102 E CA 0.698 57.035 56.400 -0.106 0.000 0.914 102 E CB 0.554 30.142 29.700 -0.186 0.000 0.948 102 E HN 0.527 nan 8.360 nan 0.000 0.444 103 G N 2.485 111.286 108.800 0.000 0.000 2.514 103 G HA2 0.458 4.419 3.960 0.001 0.000 0.245 103 G HA3 0.458 4.419 3.960 0.001 0.000 0.245 103 G C 0.601 175.496 174.900 -0.008 0.000 1.488 103 G CA -0.131 44.963 45.100 -0.011 0.000 1.063 103 G HN 0.955 nan 8.290 nan 0.000 0.557 104 G N -1.072 107.682 108.800 -0.077 0.000 2.564 104 G HA2 0.091 4.051 3.960 0.001 0.000 0.273 104 G HA3 0.091 4.051 3.960 0.001 0.000 0.273 104 G C 1.431 176.155 174.900 -0.293 0.000 1.242 104 G CA 0.831 45.840 45.100 -0.151 0.000 0.951 104 G HN 1.808 nan 8.290 nan 0.000 0.564 105 G N -1.312 107.273 108.800 -0.359 0.000 2.564 105 G HA2 0.065 4.026 3.960 0.001 0.000 0.216 105 G HA3 0.065 4.026 3.960 0.001 0.000 0.216 105 G C 1.184 175.495 174.900 -0.981 0.000 1.124 105 G CA 1.877 46.670 45.100 -0.512 0.000 0.764 105 G HN 0.633 nan 8.290 nan 0.000 0.550 106 Y N -1.411 118.609 120.300 -0.467 0.000 2.457 106 Y HA 0.313 4.863 4.550 0.001 0.000 0.263 106 Y C 1.084 176.771 175.900 -0.355 0.000 1.164 106 Y CA -1.489 56.382 58.100 -0.382 0.000 1.274 106 Y CB -0.108 38.291 38.460 -0.101 0.000 1.097 106 Y HN 0.149 nan 8.280 nan 0.000 0.523 107 F N -0.784 119.193 119.950 0.046 0.000 3.059 107 F HA -0.302 4.226 4.527 0.001 0.000 0.290 107 F C 1.651 177.377 175.800 -0.124 0.000 0.786 107 F CA 0.958 58.919 58.000 -0.065 0.000 1.060 107 F CB -1.877 37.067 39.000 -0.094 0.000 1.327 107 F HN 0.169 nan 8.300 nan 0.000 0.409 108 G N 0.049 108.859 108.800 0.017 0.000 2.141 108 G HA2 -0.306 3.654 3.960 0.001 0.000 0.242 108 G HA3 -0.306 3.654 3.960 0.001 0.000 0.242 108 G C 0.708 175.504 174.900 -0.173 0.000 0.982 108 G CA 0.381 45.439 45.100 -0.070 0.000 0.662 108 G HN 1.019 nan 8.290 nan 0.000 0.527 109 I N -3.897 116.548 120.570 -0.207 0.000 4.187 109 I HA 0.530 4.700 4.170 0.001 0.000 0.326 109 I C 0.662 176.639 176.117 -0.234 0.000 1.302 109 I CA -0.488 60.578 61.300 -0.389 0.000 1.196 109 I CB 0.402 37.899 38.000 -0.839 0.000 1.095 109 I HN 0.049 nan 8.210 nan 0.000 0.411 110 Y N 3.388 123.519 120.300 -0.281 0.000 2.335 110 Y HA 0.552 5.102 4.550 0.000 0.000 0.338 110 Y C -0.699 174.946 175.900 -0.424 0.000 0.977 110 Y CA -1.809 56.120 58.100 -0.285 0.000 1.114 110 Y CB 1.089 39.461 38.460 -0.147 0.000 1.182 110 Y HN 0.087 nan 8.280 nan 0.000 0.463 111 N N 8.442 126.512 118.700 -1.050 0.000 2.776 111 N HA 0.346 5.087 4.740 0.001 0.000 0.245 111 N C -2.314 172.510 175.510 -1.145 0.000 1.121 111 N CA -2.606 49.894 53.050 -0.917 0.000 0.852 111 N CB 1.311 39.403 38.487 -0.659 0.000 1.142 111 N HN 0.352 nan 8.380 nan 0.000 0.514 112 P HA -0.159 nan 4.420 nan 0.000 0.222 112 P C 1.330 178.357 177.300 -0.455 0.000 1.142 112 P CA 1.069 63.621 63.100 -0.913 0.000 0.788 112 P CB 0.134 31.487 31.700 -0.579 0.000 0.767 113 L N -2.276 118.703 121.223 -0.406 0.000 2.567 113 L HA 0.611 4.951 4.340 0.001 0.000 0.225 113 L C 1.600 178.339 176.870 -0.218 0.000 1.119 113 L CA 1.456 56.144 54.840 -0.252 0.000 0.871 113 L CB -1.412 nan 42.059 nan 0.000 1.036 113 L HN 0.260 nan 8.230 nan 0.000 0.459 114 S N -0.146 115.384 115.700 -0.283 0.000 2.855 114 S HA 0.542 5.012 4.470 0.001 0.000 0.140 114 S C -2.781 171.646 174.600 -0.289 0.000 1.025 114 S CA -0.551 57.523 58.200 -0.211 0.000 1.053 114 S CB -0.312 nan 63.200 nan 0.000 1.695 114 S HN 0.185 nan 8.310 nan 0.000 0.502 115 P HA 0.522 nan 4.420 nan 0.000 0.269 115 P C -0.762 176.505 177.300 -0.054 0.000 1.215 115 P CA 0.053 63.011 63.100 -0.237 0.000 0.780 115 P CB 0.147 31.858 31.700 0.018 0.000 0.898 116 Y N -0.354 120.030 120.300 0.139 0.000 2.545 116 Y HA 0.711 5.262 4.550 0.001 0.000 0.348 116 Y C -2.840 173.200 175.900 0.234 0.000 1.002 116 Y CA -4.100 54.087 58.100 0.146 0.000 1.039 116 Y CB -0.551 37.982 38.460 0.123 0.000 1.271 116 Y HN 0.218 nan 8.280 nan 0.000 0.467 117 P HA 0.410 nan 4.420 nan 0.000 0.274 117 P C -1.140 176.378 177.300 0.363 0.000 1.231 117 P CA 0.180 63.427 63.100 0.246 0.000 0.790 117 P CB 1.106 32.884 31.700 0.130 0.000 0.951 118 F N -1.362 118.694 119.950 0.177 0.000 2.744 118 F HA 0.568 5.096 4.527 0.001 0.000 0.311 118 F C -2.148 173.728 175.800 0.125 0.000 1.144 118 F CA -1.286 56.810 58.000 0.161 0.000 0.938 118 F CB 0.649 39.800 39.000 0.251 0.000 1.292 118 F HN 0.040 nan 8.300 nan 0.000 0.444 119 V N 2.124 122.241 119.914 0.338 0.000 2.483 119 V HA 0.916 5.036 4.120 0.001 0.000 0.297 119 V C -0.410 175.913 176.094 0.382 0.000 1.027 119 V CA -0.251 62.189 62.300 0.233 0.000 0.855 119 V CB 0.994 32.898 31.823 0.136 0.000 0.995 119 V HN 1.286 nan 8.190 nan 0.000 0.424 120 A N 4.301 127.380 122.820 0.432 0.000 2.475 120 A HA 0.912 5.232 4.320 0.001 0.000 0.301 120 A C -1.217 176.534 177.584 0.278 0.000 1.059 120 A CA -0.605 51.651 52.037 0.366 0.000 0.710 120 A CB 2.158 21.393 19.000 0.393 0.000 1.288 120 A HN 0.616 nan 8.150 nan 0.000 0.408 121 V N 2.506 122.579 119.914 0.265 0.000 2.384 121 V HA 0.446 4.567 4.120 0.001 0.000 0.287 121 V C -0.035 176.060 176.094 0.002 0.000 1.020 121 V CA -0.332 62.061 62.300 0.156 0.000 0.850 121 V CB 1.089 33.075 31.823 0.271 0.000 0.987 121 V HN 1.035 nan 8.190 nan 0.000 0.436 122 E N 4.003 124.100 120.200 -0.172 0.000 2.222 122 E HA 0.713 5.063 4.350 0.001 0.000 0.267 122 E C -1.596 174.688 176.600 -0.526 0.000 0.963 122 E CA -0.770 55.454 56.400 -0.294 0.000 0.837 122 E CB 1.929 31.505 29.700 -0.208 0.000 1.183 122 E HN 0.400 nan 8.360 nan 0.000 0.403 123 F N 1.186 121.077 119.950 -0.098 0.000 2.676 123 F HA 0.244 4.771 4.527 0.001 0.000 0.371 123 F C -0.493 175.328 175.800 0.034 0.000 1.141 123 F CA -0.924 57.116 58.000 0.066 0.000 1.133 123 F CB 1.350 40.317 39.000 -0.054 0.000 1.376 123 F HN 0.418 nan 8.300 nan 0.000 0.491 124 D N 1.435 121.897 120.400 0.103 0.000 2.295 124 D HA 0.185 4.825 4.640 0.001 0.000 0.248 124 D C 1.030 177.289 176.300 -0.068 0.000 1.154 124 D CA 0.191 54.199 54.000 0.013 0.000 0.857 124 D CB 1.605 42.329 40.800 -0.127 0.000 1.117 124 D HN 0.569 nan 8.370 nan 0.000 0.468 125 T N 0.498 115.118 114.554 0.109 0.000 3.023 125 T HA 0.182 4.532 4.350 0.001 0.000 0.253 125 T C 0.382 175.162 174.700 0.134 0.000 1.038 125 T CA -0.363 61.791 62.100 0.089 0.000 0.962 125 T CB 0.032 69.011 68.868 0.185 0.000 1.018 125 T HN 0.214 nan 8.240 nan 0.000 0.521 126 F N 2.250 122.195 119.950 -0.010 0.000 2.493 126 F HA 0.562 5.089 4.527 0.000 0.000 0.329 126 F C -0.045 175.678 175.800 -0.129 0.000 1.126 126 F CA -1.722 56.238 58.000 -0.067 0.000 0.937 126 F CB 1.721 40.683 39.000 -0.063 0.000 1.146 126 F HN -0.160 nan 8.300 nan 0.000 0.442 127 R N 5.279 125.271 120.500 -0.846 0.000 2.325 127 R HA 0.232 4.572 4.340 0.001 0.000 0.323 127 R C -0.597 175.212 176.300 -0.818 0.000 1.177 127 R CA -0.094 55.625 56.100 -0.635 0.000 1.018 127 R CB -0.370 29.651 30.300 -0.465 0.000 1.070 127 R HN 0.771 nan 8.270 nan 0.000 0.495 128 N N 0.180 118.473 118.700 -0.679 0.000 2.322 128 N HA 0.016 4.757 4.740 0.001 0.000 0.270 128 N C 1.366 176.391 175.510 -0.810 0.000 1.286 128 N CA 0.243 52.766 53.050 -0.877 0.000 0.948 128 N CB 0.552 37.997 38.487 -1.736 0.000 1.164 128 N HN 0.474 nan 8.380 nan 0.000 0.551 129 T N -2.352 111.763 114.554 -0.731 0.000 2.684 129 T HA -0.194 4.156 4.350 0.001 0.000 0.267 129 T C 1.258 175.841 174.700 -0.195 0.000 1.036 129 T CA 1.427 63.338 62.100 -0.315 0.000 1.148 129 T CB -0.673 68.146 68.868 -0.082 0.000 0.863 129 T HN 0.782 nan 8.240 nan 0.000 0.436 130 W N 2.077 123.366 121.300 -0.018 0.000 3.446 130 W HA 0.552 5.213 4.660 0.000 0.000 0.298 130 W C -0.628 175.888 176.519 -0.005 0.000 1.299 130 W CA -1.437 55.901 57.345 -0.011 0.000 1.686 130 W CB -0.554 28.901 29.460 -0.008 0.000 1.046 130 W HN -0.010 nan 8.180 nan 0.000 0.746 131 D N 1.651 121.939 120.400 -0.188 0.000 2.457 131 D HA 0.280 4.920 4.640 0.001 0.000 0.240 131 D C -2.061 174.204 176.300 -0.059 0.000 1.041 131 D CA -1.437 52.516 54.000 -0.079 0.000 0.861 131 D CB 2.962 43.679 40.800 -0.138 0.000 1.394 131 D HN -0.188 nan 8.370 nan 0.000 0.473 132 P HA 0.170 nan 4.420 nan 0.000 0.302 132 P C -0.608 176.702 177.300 0.015 0.000 1.307 132 P CA -0.464 62.593 63.100 -0.072 0.000 0.754 132 P CB 0.933 32.529 31.700 -0.173 0.000 1.298 133 Q N -0.424 119.392 119.800 0.027 0.000 2.395 133 Q HA 0.248 4.588 4.340 0.001 0.000 0.271 133 Q C 0.142 176.253 176.000 0.186 0.000 1.026 133 Q CA 0.534 56.368 55.803 0.051 0.000 0.900 133 Q CB -0.377 28.375 28.738 0.024 0.000 1.266 133 Q HN 0.327 nan 8.270 nan 0.000 0.430 134 I N -1.190 119.408 120.570 0.046 0.000 2.797 134 I HA 0.714 4.885 4.170 0.001 0.000 0.307 134 I C -2.469 173.554 176.117 -0.157 0.000 1.033 134 I CA -2.692 58.572 61.300 -0.062 0.000 1.071 134 I CB 0.831 38.725 38.000 -0.175 0.000 1.255 134 I HN 0.395 nan 8.210 nan 0.000 0.445 135 P HA 0.415 nan 4.420 nan 0.000 0.277 135 P C -1.414 175.665 177.300 -0.368 0.000 1.271 135 P CA -0.165 62.617 63.100 -0.530 0.000 0.795 135 P CB 0.363 31.449 31.700 -1.023 0.000 1.101 136 H N -2.327 116.771 119.070 0.046 0.000 3.114 136 H HA 0.378 4.934 4.556 0.001 0.000 0.325 136 H C -1.274 174.295 175.328 0.402 0.000 1.206 136 H CA -0.772 55.475 56.048 0.332 0.000 1.316 136 H CB -0.031 29.818 29.762 0.146 0.000 1.981 136 H HN 0.128 nan 8.280 nan 0.000 0.527 137 I N 1.604 122.441 120.570 0.446 0.000 2.662 137 I HA 0.523 4.693 4.170 0.001 0.000 0.291 137 I C 0.824 177.012 176.117 0.118 0.000 1.046 137 I CA 0.068 61.372 61.300 0.007 0.000 1.361 137 I CB 1.453 39.360 38.000 -0.154 0.000 1.429 137 I HN 0.763 nan 8.210 nan 0.000 0.558 138 G N 5.352 114.164 108.800 0.019 0.000 2.733 138 G HA2 0.643 4.603 3.960 0.001 0.000 0.297 138 G HA3 0.643 4.603 3.960 0.001 0.000 0.297 138 G C -1.190 173.743 174.900 0.054 0.000 1.422 138 G CA -0.567 44.586 45.100 0.088 0.000 0.942 138 G HN 0.437 nan 8.290 nan 0.000 0.510 139 I N 1.833 122.448 120.570 0.076 0.000 2.312 139 I HA 0.249 4.419 4.170 0.001 0.000 0.290 139 I C -0.984 175.200 176.117 0.110 0.000 1.008 139 I CA -0.700 60.658 61.300 0.097 0.000 1.226 139 I CB 1.687 39.743 38.000 0.093 0.000 1.371 139 I HN 0.233 nan 8.210 nan 0.000 0.468 140 D N 6.794 127.287 120.400 0.155 0.000 2.349 140 D HA 0.329 4.969 4.640 0.001 0.000 0.232 140 D C -0.475 175.866 176.300 0.068 0.000 1.071 140 D CA -0.144 53.956 54.000 0.166 0.000 0.832 140 D CB 2.357 43.370 40.800 0.355 0.000 1.086 140 D HN 0.046 nan 8.370 nan 0.000 0.504 141 V N 3.784 123.652 119.914 -0.077 0.000 2.334 141 V HA 0.195 4.315 4.120 0.001 0.000 0.281 141 V C 0.521 176.373 176.094 -0.403 0.000 1.016 141 V CA -0.815 61.367 62.300 -0.196 0.000 0.832 141 V CB 0.976 32.744 31.823 -0.091 0.000 0.999 141 V HN 0.509 nan 8.190 nan 0.000 0.439 142 N N 1.755 119.960 118.700 -0.825 0.000 2.809 142 N HA -0.194 4.546 4.740 0.001 0.000 0.244 142 N C 0.167 175.261 175.510 -0.694 0.000 1.018 142 N CA 1.782 54.314 53.050 -0.863 0.000 0.917 142 N CB -0.614 37.667 38.487 -0.344 0.000 1.130 142 N HN 0.833 nan 8.380 nan 0.000 0.591 143 S N -2.137 113.226 115.700 -0.562 0.000 2.656 143 S HA 0.586 5.056 4.470 0.001 0.000 0.273 143 S C 0.301 174.912 174.600 0.019 0.000 1.168 143 S CA -0.249 57.792 58.200 -0.264 0.000 0.817 143 S CB 1.676 64.716 63.200 -0.267 0.000 1.146 143 S HN -0.164 nan 8.310 nan 0.000 0.475 144 V N 1.898 121.748 119.914 -0.107 0.000 3.650 144 V HA 0.408 4.529 4.120 0.001 0.000 0.271 144 V C 0.748 176.810 176.094 -0.054 0.000 1.281 144 V CA 0.249 62.550 62.300 0.001 0.000 1.120 144 V CB -0.094 31.648 31.823 -0.134 0.000 0.856 144 V HN 0.668 nan 8.190 nan 0.000 0.443 145 I N 1.429 121.897 120.570 -0.170 0.000 2.308 145 I HA 0.204 4.374 4.170 0.001 0.000 0.293 145 I C 0.526 176.666 176.117 0.039 0.000 1.078 145 I CA 0.126 61.411 61.300 -0.025 0.000 1.292 145 I CB 0.522 38.483 38.000 -0.065 0.000 1.423 145 I HN 0.139 nan 8.210 nan 0.000 0.493 146 S N 4.571 120.338 115.700 0.112 0.000 2.549 146 S HA -0.021 4.449 4.470 0.001 0.000 0.286 146 S C 1.576 176.204 174.600 0.046 0.000 1.314 146 S CA 0.090 58.344 58.200 0.090 0.000 1.062 146 S CB 1.085 64.350 63.200 0.107 0.000 0.865 146 S HN 0.820 nan 8.310 nan 0.000 0.498 147 T N -0.016 114.561 114.554 0.037 0.000 2.857 147 T HA 0.052 4.403 4.350 0.001 0.000 0.266 147 T C 0.492 175.208 174.700 0.027 0.000 1.048 147 T CA 0.767 62.881 62.100 0.024 0.000 1.139 147 T CB -0.060 68.822 68.868 0.024 0.000 0.874 147 T HN 0.372 nan 8.240 nan 0.000 0.455 148 K N -0.076 120.345 120.400 0.035 0.000 2.435 148 K HA 0.712 5.033 4.320 0.001 0.000 0.251 148 K C -1.454 175.161 176.600 0.025 0.000 0.954 148 K CA -0.507 55.799 56.287 0.032 0.000 0.820 148 K CB 2.581 35.108 32.500 0.045 0.000 1.292 148 K HN 0.037 nan 8.250 nan 0.000 0.436 149 T N 0.973 115.535 114.554 0.012 0.000 3.071 149 T HA 0.446 4.796 4.350 0.001 0.000 0.311 149 T C -1.932 172.790 174.700 0.037 0.000 1.042 149 T CA -0.526 61.566 62.100 -0.013 0.000 1.028 149 T CB 1.261 70.045 68.868 -0.139 0.000 1.068 149 T HN 0.233 nan 8.240 nan 0.000 0.451 150 V N 7.246 127.223 119.914 0.105 0.000 2.483 150 V HA 0.663 4.784 4.120 0.001 0.000 0.297 150 V C -2.397 173.856 176.094 0.265 0.000 1.027 150 V CA -2.303 60.097 62.300 0.167 0.000 0.855 150 V CB 2.357 34.289 31.823 0.182 0.000 0.995 150 V HN 0.640 nan 8.190 nan 0.000 0.424 151 P HA 0.392 nan 4.420 nan 0.000 0.284 151 P C -1.315 176.148 177.300 0.271 0.000 1.253 151 P CA -0.065 63.194 63.100 0.266 0.000 0.800 151 P CB 1.224 33.024 31.700 0.168 0.000 0.961 152 F N -1.186 118.736 119.950 -0.046 0.000 2.675 152 F HA 0.728 5.255 4.527 0.000 0.000 0.324 152 F C -0.948 174.818 175.800 -0.058 0.000 1.106 152 F CA -1.149 56.644 58.000 -0.345 0.000 0.970 152 F CB 0.769 39.208 39.000 -0.935 0.000 1.385 152 F HN 0.042 nan 8.300 nan 0.000 0.489 153 T N 3.071 117.727 114.554 0.171 0.000 2.770 153 T HA 0.479 4.830 4.350 0.001 0.000 0.283 153 T C -0.871 173.904 174.700 0.124 0.000 0.988 153 T CA -0.347 61.808 62.100 0.091 0.000 0.957 153 T CB 0.978 69.957 68.868 0.184 0.000 0.930 153 T HN 0.710 nan 8.240 nan 0.000 0.443 154 L N 3.530 124.712 121.223 -0.068 0.000 2.380 154 L HA 0.355 4.695 4.340 0.001 0.000 0.273 154 L C 0.254 176.862 176.870 -0.436 0.000 1.138 154 L CA -0.130 54.635 54.840 -0.125 0.000 0.832 154 L CB 0.659 42.745 42.059 0.044 0.000 1.124 154 L HN 0.462 nan 8.230 nan 0.000 0.454 155 D N 3.686 123.553 120.400 -0.889 0.000 2.494 155 D HA 0.025 4.666 4.640 0.001 0.000 0.217 155 D C -0.202 175.964 176.300 -0.224 0.000 1.153 155 D CA -0.230 53.435 54.000 -0.558 0.000 0.954 155 D CB -0.282 40.123 40.800 -0.659 0.000 1.034 155 D HN 0.441 nan 8.370 nan 0.000 0.518 156 N N 2.549 121.167 118.700 -0.136 0.000 2.347 156 N HA -0.013 4.727 4.740 0.001 0.000 0.278 156 N C 1.429 176.911 175.510 -0.047 0.000 1.367 156 N CA 1.561 54.574 53.050 -0.062 0.000 0.898 156 N CB 0.084 38.537 38.487 -0.057 0.000 1.203 156 N HN 0.677 nan 8.380 nan 0.000 0.491 157 G N 1.797 110.586 108.800 -0.018 0.000 2.304 157 G HA2 -0.247 3.714 3.960 0.001 0.000 0.252 157 G HA3 -0.247 3.714 3.960 0.001 0.000 0.252 157 G C 0.647 175.547 174.900 -0.000 0.000 1.014 157 G CA 0.503 45.595 45.100 -0.014 0.000 0.619 157 G HN 0.927 nan 8.290 nan 0.000 0.525 158 G N -0.373 108.421 108.800 -0.011 0.000 2.716 158 G HA2 0.472 4.433 3.960 0.001 0.000 0.251 158 G HA3 0.472 4.433 3.960 0.001 0.000 0.251 158 G C 0.195 175.120 174.900 0.042 0.000 1.224 158 G CA -0.099 45.004 45.100 0.005 0.000 0.891 158 G HN 0.692 nan 8.290 nan 0.000 0.561 159 I N 0.560 121.156 120.570 0.044 0.000 2.428 159 I HA 0.492 4.662 4.170 0.001 0.000 0.296 159 I C 0.568 176.664 176.117 -0.034 0.000 0.985 159 I CA -0.497 60.794 61.300 -0.014 0.000 1.260 159 I CB 1.749 39.740 38.000 -0.015 0.000 1.389 159 I HN 0.521 nan 8.210 nan 0.000 0.484 160 A N 5.705 128.304 122.820 -0.368 0.000 2.365 160 A HA 0.678 4.998 4.320 0.001 0.000 0.318 160 A C -0.940 176.276 177.584 -0.614 0.000 1.091 160 A CA -0.720 50.906 52.037 -0.686 0.000 0.763 160 A CB 0.983 19.105 19.000 -1.462 0.000 1.248 160 A HN 0.667 nan 8.150 nan 0.000 0.442 161 N N 0.438 118.861 118.700 -0.462 0.000 2.372 161 N HA 0.608 5.348 4.740 0.001 0.000 0.291 161 N C -1.198 174.100 175.510 -0.353 0.000 1.024 161 N CA -0.219 52.645 53.050 -0.309 0.000 0.873 161 N CB 1.889 40.263 38.487 -0.188 0.000 1.206 161 N HN 0.325 nan 8.380 nan 0.000 0.486 162 V N 1.743 121.417 119.914 -0.399 0.000 2.656 162 V HA 0.531 4.651 4.120 0.001 0.000 0.307 162 V C -0.454 175.389 176.094 -0.418 0.000 1.051 162 V CA -0.779 61.256 62.300 -0.443 0.000 0.893 162 V CB 2.305 33.710 31.823 -0.697 0.000 0.999 162 V HN 0.294 nan 8.190 nan 0.000 0.426 163 V N 5.596 125.356 119.914 -0.256 0.000 2.483 163 V HA 0.551 4.671 4.120 0.001 0.000 0.297 163 V C -0.498 175.489 176.094 -0.177 0.000 1.027 163 V CA -0.360 61.816 62.300 -0.205 0.000 0.855 163 V CB 1.867 33.598 31.823 -0.154 0.000 0.995 163 V HN 0.679 nan 8.190 nan 0.000 0.424 164 I N 4.605 125.075 120.570 -0.167 0.000 2.411 164 I HA 0.494 4.664 4.170 0.001 0.000 0.284 164 I C -0.301 175.709 176.117 -0.179 0.000 1.012 164 I CA -0.519 60.718 61.300 -0.105 0.000 1.119 164 I CB 1.775 39.790 38.000 0.025 0.000 1.261 164 I HN 0.538 nan 8.210 nan 0.000 0.448 165 K N 5.735 125.893 120.400 -0.402 0.000 2.270 165 K HA 0.437 4.758 4.320 0.001 0.000 0.255 165 K C -1.767 174.547 176.600 -0.476 0.000 0.936 165 K CA -0.653 55.315 56.287 -0.532 0.000 0.809 165 K CB 2.107 34.144 32.500 -0.772 0.000 1.131 165 K HN 0.436 nan 8.250 nan 0.000 0.427 166 Y N 3.431 123.310 120.300 -0.703 0.000 2.326 166 Y HA 0.295 4.845 4.550 0.000 0.000 0.329 166 Y C -1.323 174.368 175.900 -0.348 0.000 0.973 166 Y CA -0.900 56.835 58.100 -0.608 0.000 1.162 166 Y CB 1.242 38.965 38.460 -1.229 0.000 1.147 166 Y HN 0.564 nan 8.280 nan 0.000 0.456 167 D N 5.386 125.388 120.400 -0.664 0.000 2.329 167 D HA 0.310 4.950 4.640 0.001 0.000 0.232 167 D C 0.593 176.430 176.300 -0.772 0.000 1.088 167 D CA 0.093 53.787 54.000 -0.510 0.000 0.835 167 D CB 2.138 42.783 40.800 -0.258 0.000 1.078 167 D HN 0.814 nan 8.370 nan 0.000 0.495 168 A N 2.408 124.925 122.820 -0.504 0.000 2.019 168 A HA -0.180 4.140 4.320 0.001 0.000 0.219 168 A C 2.103 179.575 177.584 -0.185 0.000 1.164 168 A CA 1.751 53.613 52.037 -0.293 0.000 0.644 168 A CB -0.205 18.793 19.000 -0.004 0.000 0.805 168 A HN 0.552 nan 8.150 nan 0.000 0.449 169 S N -0.135 115.464 115.700 -0.167 0.000 2.357 169 S HA -0.154 4.316 4.470 0.001 0.000 0.221 169 S C 1.934 176.463 174.600 -0.120 0.000 1.031 169 S CA 1.832 59.966 58.200 -0.111 0.000 0.982 169 S CB -1.320 61.826 63.200 -0.090 0.000 0.853 169 S HN 0.731 nan 8.310 nan 0.000 0.458 170 T N -0.952 113.505 114.554 -0.161 0.000 3.054 170 T HA 0.272 4.622 4.350 0.001 0.000 0.259 170 T C 0.563 175.178 174.700 -0.143 0.000 1.092 170 T CA 0.424 62.440 62.100 -0.140 0.000 1.121 170 T CB -0.633 68.144 68.868 -0.151 0.000 0.912 170 T HN 0.497 nan 8.240 nan 0.000 0.489 171 K N 0.507 120.769 120.400 -0.229 0.000 3.251 171 K HA -0.104 4.216 4.320 0.001 0.000 0.282 171 K C -0.669 175.873 176.600 -0.096 0.000 1.201 171 K CA 0.249 56.432 56.287 -0.173 0.000 0.827 171 K CB -2.151 30.345 32.500 -0.007 0.000 1.286 171 K HN 0.535 nan 8.250 nan 0.000 0.503 172 I N 1.411 121.853 120.570 -0.213 0.000 2.353 172 I HA 0.231 4.401 4.170 0.001 0.000 0.293 172 I C -0.060 176.104 176.117 0.078 0.000 0.992 172 I CA -1.059 60.206 61.300 -0.058 0.000 1.268 172 I CB 1.102 39.022 38.000 -0.133 0.000 1.387 172 I HN -0.002 nan 8.210 nan 0.000 0.478 173 L N 8.247 129.613 121.223 0.238 0.000 2.294 173 L HA 0.416 4.756 4.340 0.001 0.000 0.283 173 L C -0.707 176.321 176.870 0.264 0.000 1.015 173 L CA 0.015 55.041 54.840 0.310 0.000 0.831 173 L CB 0.317 42.561 42.059 0.309 0.000 1.217 173 L HN 0.607 nan 8.230 nan 0.000 0.420 174 H N 3.317 122.404 119.070 0.029 0.000 2.529 174 H HA 0.754 5.310 4.556 0.001 0.000 0.348 174 H C -0.806 174.538 175.328 0.026 0.000 1.079 174 H CA -1.221 54.839 56.048 0.019 0.000 1.198 174 H CB 1.646 31.400 29.762 -0.014 0.000 1.521 174 H HN 0.444 nan 8.280 nan 0.000 0.514 175 V N 2.300 122.261 119.914 0.079 0.000 2.864 175 V HA 0.805 4.926 4.120 0.001 0.000 0.314 175 V C -1.162 174.961 176.094 0.048 0.000 1.073 175 V CA -0.721 61.599 62.300 0.032 0.000 0.956 175 V CB 1.814 33.686 31.823 0.081 0.000 1.023 175 V HN 0.700 nan 8.190 nan 0.000 0.435 176 V N 4.919 124.842 119.914 0.015 0.000 2.841 176 V HA 0.633 4.754 4.120 0.001 0.000 0.310 176 V C -0.914 175.177 176.094 -0.006 0.000 1.090 176 V CA -0.517 61.794 62.300 0.018 0.000 0.930 176 V CB 1.592 33.405 31.823 -0.016 0.000 1.014 176 V HN 1.024 nan 8.190 nan 0.000 0.425 177 L N 5.160 126.389 121.223 0.010 0.000 2.372 177 L HA 0.808 5.148 4.340 0.001 0.000 0.274 177 L C -0.919 175.860 176.870 -0.152 0.000 0.988 177 L CA -0.069 54.705 54.840 -0.109 0.000 0.833 177 L CB 1.740 43.736 42.059 -0.104 0.000 1.236 177 L HN 0.472 nan 8.230 nan 0.000 0.410 178 V N 5.217 124.964 119.914 -0.278 0.000 2.555 178 V HA 0.488 4.608 4.120 0.001 0.000 0.302 178 V C -0.760 175.151 176.094 -0.306 0.000 1.038 178 V CA -0.315 61.865 62.300 -0.200 0.000 0.887 178 V CB 1.657 33.411 31.823 -0.114 0.000 0.991 178 V HN 0.533 nan 8.190 nan 0.000 0.434 179 F N 6.351 126.318 119.950 0.027 0.000 2.310 179 F HA 0.408 4.935 4.527 0.000 0.000 0.365 179 F C -1.112 174.688 175.800 -0.001 0.000 1.080 179 F CA -2.452 55.553 58.000 0.008 0.000 1.187 179 F CB 1.234 40.290 39.000 0.093 0.000 1.465 179 F HN 0.367 nan 8.300 nan 0.000 0.496 180 P HA -0.263 nan 4.420 nan 0.000 0.214 180 P C 1.579 178.924 177.300 0.075 0.000 1.172 180 P CA 1.873 65.013 63.100 0.066 0.000 0.925 180 P CB 0.207 31.925 31.700 0.030 0.000 0.793 181 S N -0.050 115.696 115.700 0.076 0.000 2.392 181 S HA -0.141 4.329 4.470 0.001 0.000 0.232 181 S C 2.068 176.701 174.600 0.054 0.000 1.041 181 S CA 1.248 59.479 58.200 0.052 0.000 1.026 181 S CB -0.917 62.306 63.200 0.037 0.000 0.845 181 S HN 0.164 nan 8.310 nan 0.000 0.465 182 L N -0.076 121.201 121.223 0.089 0.000 2.416 182 L HA 0.191 4.532 4.340 0.001 0.000 0.216 182 L C 1.834 178.755 176.870 0.085 0.000 1.098 182 L CA 0.501 55.390 54.840 0.083 0.000 0.840 182 L CB -0.448 41.674 42.059 0.104 0.000 0.981 182 L HN 0.519 nan 8.230 nan 0.000 0.462 183 G N 0.842 109.698 108.800 0.093 0.000 2.155 183 G HA2 -0.301 3.659 3.960 0.001 0.000 0.257 183 G HA3 -0.301 3.659 3.960 0.001 0.000 0.257 183 G C 0.428 175.353 174.900 0.043 0.000 0.983 183 G CA 0.547 45.680 45.100 0.054 0.000 0.676 183 G HN 0.409 nan 8.290 nan 0.000 0.528 184 T N -0.966 113.647 114.554 0.099 0.000 2.889 184 T HA 0.706 5.056 4.350 0.001 0.000 0.291 184 T C 0.153 174.805 174.700 -0.080 0.000 0.995 184 T CA -0.561 61.547 62.100 0.014 0.000 1.092 184 T CB 2.176 71.141 68.868 0.161 0.000 0.954 184 T HN 0.525 nan 8.240 nan 0.000 0.506 185 I N 2.601 122.992 120.570 -0.297 0.000 2.498 185 I HA 0.450 4.621 4.170 0.001 0.000 0.290 185 I C -1.178 174.682 176.117 -0.430 0.000 1.032 185 I CA -1.162 59.995 61.300 -0.238 0.000 1.073 185 I CB 1.663 39.588 38.000 -0.126 0.000 1.251 185 I HN 0.656 nan 8.210 nan 0.000 0.426 186 Y N 2.828 123.143 120.300 0.025 0.000 2.462 186 Y HA 0.629 5.179 4.550 0.000 0.000 0.346 186 Y C 0.194 176.114 175.900 0.032 0.000 0.976 186 Y CA -0.852 57.282 58.100 0.056 0.000 1.044 186 Y CB 2.416 40.925 38.460 0.081 0.000 1.230 186 Y HN 0.392 nan 8.280 nan 0.000 0.455 187 T N 4.312 118.980 114.554 0.190 0.000 2.916 187 T HA 0.726 5.077 4.350 0.001 0.000 0.298 187 T C -1.685 173.090 174.700 0.125 0.000 1.031 187 T CA -0.493 61.682 62.100 0.126 0.000 0.993 187 T CB 0.726 69.643 68.868 0.081 0.000 1.045 187 T HN 0.675 nan 8.240 nan 0.000 0.454 188 I N 3.491 124.128 120.570 0.111 0.000 2.692 188 I HA 0.783 4.953 4.170 0.001 0.000 0.293 188 I C -1.296 174.885 176.117 0.106 0.000 1.200 188 I CA -0.600 60.760 61.300 0.099 0.000 1.036 188 I CB 1.724 39.777 38.000 0.088 0.000 1.258 188 I HN 0.912 nan 8.210 nan 0.000 0.421 189 A N 4.722 127.597 122.820 0.092 0.000 2.594 189 A HA 0.865 5.185 4.320 0.001 0.000 0.291 189 A C -1.828 175.801 177.584 0.075 0.000 1.105 189 A CA -0.365 51.733 52.037 0.102 0.000 0.694 189 A CB 2.068 21.113 19.000 0.075 0.000 1.291 189 A HN 0.672 nan 8.150 nan 0.000 0.410 190 D N -0.829 119.619 120.400 0.081 0.000 2.742 190 D HA 0.438 5.078 4.640 0.001 0.000 0.262 190 D C -1.662 174.685 176.300 0.077 0.000 1.240 190 D CA -0.327 53.712 54.000 0.065 0.000 0.752 190 D CB 0.986 41.827 40.800 0.069 0.000 1.290 190 D HN 0.414 nan 8.370 nan 0.000 0.420 191 I N 1.003 121.607 120.570 0.058 0.000 2.365 191 I HA 0.514 4.684 4.170 0.001 0.000 0.291 191 I C -0.303 175.869 176.117 0.092 0.000 1.004 191 I CA -0.433 60.906 61.300 0.065 0.000 1.311 191 I CB 1.539 39.556 38.000 0.028 0.000 1.401 191 I HN 0.115 nan 8.210 nan 0.000 0.491 192 V N 4.795 124.802 119.914 0.156 0.000 2.711 192 V HA 0.254 4.375 4.120 0.001 0.000 0.304 192 V C -1.046 175.158 176.094 0.183 0.000 1.097 192 V CA -0.678 61.708 62.300 0.144 0.000 0.906 192 V CB 2.105 34.014 31.823 0.145 0.000 1.015 192 V HN 0.598 nan 8.190 nan 0.000 0.427 193 D N 3.968 124.419 120.400 0.085 0.000 2.428 193 D HA 0.385 5.025 4.640 0.001 0.000 0.221 193 D C 1.083 177.381 176.300 -0.004 0.000 1.123 193 D CA -0.185 53.851 54.000 0.059 0.000 0.869 193 D CB 1.231 42.027 40.800 -0.006 0.000 1.032 193 D HN 0.414 nan 8.370 nan 0.000 0.506 194 L N 3.164 124.388 121.223 0.001 0.000 2.012 194 L HA -0.177 4.163 4.340 0.001 0.000 0.210 194 L C 2.392 179.179 176.870 -0.138 0.000 1.073 194 L CA 1.036 55.848 54.840 -0.047 0.000 0.748 194 L CB -0.349 41.695 42.059 -0.026 0.000 0.891 194 L HN 0.449 nan 8.230 nan 0.000 0.431 195 K N -0.064 120.126 120.400 -0.350 0.000 2.127 195 K HA -0.288 4.033 4.320 0.001 0.000 0.208 195 K C 2.128 178.416 176.600 -0.520 0.000 1.047 195 K CA 1.733 57.486 56.287 -0.890 0.000 0.927 195 K CB 0.050 32.051 32.500 -0.832 0.000 0.716 195 K HN 0.132 nan 8.250 nan 0.000 0.450 196 Q N -0.524 119.124 119.800 -0.253 0.000 2.378 196 Q HA -0.037 4.304 4.340 0.001 0.000 0.205 196 Q C 1.541 177.511 176.000 -0.050 0.000 0.954 196 Q CA 0.962 56.687 55.803 -0.131 0.000 0.901 196 Q CB 0.697 29.381 28.738 -0.090 0.000 0.981 196 Q HN 0.393 nan 8.270 nan 0.000 0.483 197 V N -4.624 115.274 119.914 -0.026 0.000 3.562 197 V HA 0.404 4.525 4.120 0.001 0.000 0.270 197 V C 0.400 176.539 176.094 0.075 0.000 1.418 197 V CA -0.143 62.166 62.300 0.016 0.000 1.033 197 V CB 0.291 32.107 31.823 -0.012 0.000 0.820 197 V HN -0.025 nan 8.190 nan 0.000 0.441 198 L N 2.093 123.394 121.223 0.131 0.000 2.341 198 L HA 0.648 4.988 4.340 0.001 0.000 0.267 198 L C -2.497 174.596 176.870 0.371 0.000 1.009 198 L CA -2.049 52.911 54.840 0.200 0.000 0.819 198 L CB 2.750 44.912 42.059 0.171 0.000 1.323 198 L HN -0.038 nan 8.230 nan 0.000 0.425 199 P HA 0.104 nan 4.420 nan 0.000 0.274 199 P C -0.128 177.209 177.300 0.061 0.000 1.256 199 P CA -0.284 62.931 63.100 0.190 0.000 0.795 199 P CB 0.877 32.612 31.700 0.058 0.000 1.038 200 E N -0.395 119.562 120.200 -0.403 0.000 2.085 200 E HA -0.074 4.276 4.350 0.001 0.000 0.194 200 E C 0.263 176.714 176.600 -0.248 0.000 0.994 200 E CA 1.197 57.153 56.400 -0.741 0.000 0.801 200 E CB -0.144 29.034 29.700 -0.870 0.000 0.743 200 E HN 0.348 nan 8.360 nan 0.000 0.453 201 S N 0.524 116.133 115.700 -0.151 0.000 2.451 201 S HA 0.392 4.862 4.470 0.001 0.000 0.301 201 S C -0.215 174.362 174.600 -0.039 0.000 1.116 201 S CA -0.813 57.344 58.200 -0.072 0.000 1.093 201 S CB 1.702 64.859 63.200 -0.073 0.000 1.017 201 S HN 0.157 nan 8.310 nan 0.000 0.482 202 V N 1.534 121.431 119.914 -0.028 0.000 3.156 202 V HA 0.684 4.804 4.120 0.001 0.000 0.311 202 V C -0.829 175.213 176.094 -0.087 0.000 1.208 202 V CA -1.244 61.025 62.300 -0.051 0.000 1.063 202 V CB 1.744 33.543 31.823 -0.040 0.000 1.098 202 V HN 0.765 nan 8.190 nan 0.000 0.452 203 N N -0.397 118.212 118.700 -0.152 0.000 2.314 203 N HA 0.754 5.494 4.740 0.001 0.000 0.304 203 N C -1.054 174.241 175.510 -0.358 0.000 1.073 203 N CA -0.719 52.217 53.050 -0.191 0.000 0.822 203 N CB 2.376 40.753 38.487 -0.182 0.000 1.280 203 N HN 0.899 nan 8.380 nan 0.000 0.489 204 V N -0.801 118.930 119.914 -0.305 0.000 2.628 204 V HA 1.048 5.169 4.120 0.001 0.000 0.306 204 V C 0.425 176.285 176.094 -0.391 0.000 1.045 204 V CA -0.386 61.657 62.300 -0.429 0.000 0.905 204 V CB 0.938 32.691 31.823 -0.117 0.000 0.997 204 V HN 0.811 nan 8.190 nan 0.000 0.436 205 G N 2.314 110.584 108.800 -0.884 0.000 2.428 205 G HA2 0.631 4.591 3.960 0.001 0.000 0.305 205 G HA3 0.631 4.591 3.960 0.001 0.000 0.305 205 G C -1.944 172.437 174.900 -0.865 0.000 1.260 205 G CA -0.687 43.984 45.100 -0.716 0.000 0.853 205 G HN 0.678 nan 8.290 nan 0.000 0.480 206 F N -0.285 119.547 119.950 -0.197 0.000 2.611 206 F HA 0.881 5.409 4.527 0.001 0.000 0.324 206 F C 0.489 176.332 175.800 0.072 0.000 1.061 206 F CA -0.782 57.170 58.000 -0.080 0.000 0.954 206 F CB 2.595 41.416 39.000 -0.297 0.000 1.301 206 F HN 0.587 nan 8.300 nan 0.000 0.482 207 S N 0.387 116.191 115.700 0.174 0.000 2.537 207 S HA 0.893 5.363 4.470 0.001 0.000 0.271 207 S C -1.563 173.002 174.600 -0.058 0.000 1.148 207 S CA -0.173 58.023 58.200 -0.005 0.000 0.868 207 S CB 1.399 64.458 63.200 -0.234 0.000 1.115 207 S HN 1.208 nan 8.310 nan 0.000 0.461 208 A N 1.719 124.497 122.820 -0.071 0.000 2.588 208 A HA 1.046 5.366 4.320 0.001 0.000 0.290 208 A C -0.984 176.549 177.584 -0.085 0.000 1.136 208 A CA -0.171 51.770 52.037 -0.159 0.000 0.681 208 A CB 0.970 19.760 19.000 -0.350 0.000 1.282 208 A HN 1.963 nan 8.150 nan 0.000 0.421 209 A N -0.568 122.178 122.820 -0.123 0.000 2.610 209 A HA 0.910 5.231 4.320 0.001 0.000 0.291 209 A C -0.197 177.423 177.584 0.060 0.000 1.086 209 A CA 0.224 52.257 52.037 -0.006 0.000 0.677 209 A CB 0.782 19.792 19.000 0.017 0.000 1.278 209 A HN 2.162 nan 8.150 nan 0.000 0.414 210 T N -1.297 113.317 114.554 0.101 0.000 2.870 210 T HA 0.737 5.088 4.350 0.001 0.000 0.277 210 T C 0.828 175.558 174.700 0.050 0.000 1.000 210 T CA -0.126 62.071 62.100 0.161 0.000 0.982 210 T CB 0.783 69.778 68.868 0.211 0.000 1.249 210 T HN 1.917 nan 8.240 nan 0.000 0.589 211 G N 0.135 108.981 108.800 0.077 0.000 2.368 211 G HA2 0.290 4.250 3.960 0.001 0.000 0.233 211 G HA3 0.290 4.250 3.960 0.001 0.000 0.233 211 G C -0.456 174.355 174.900 -0.148 0.000 1.267 211 G CA -0.121 44.965 45.100 -0.023 0.000 0.873 211 G HN 0.793 nan 8.290 nan 0.000 0.539 212 D N 1.765 122.024 120.400 -0.234 0.000 2.255 212 D HA 0.322 4.962 4.640 0.001 0.000 0.249 212 D C -1.112 174.916 176.300 -0.453 0.000 1.078 212 D CA -1.945 51.867 54.000 -0.314 0.000 0.896 212 D CB 1.668 42.341 40.800 -0.212 0.000 1.194 212 D HN 0.014 nan 8.370 nan 0.000 0.429 213 P HA -0.162 nan 4.420 nan 0.000 0.216 213 P C 0.967 178.072 177.300 -0.325 0.000 1.150 213 P CA 1.306 63.862 63.100 -0.905 0.000 0.843 213 P CB 0.084 31.377 31.700 -0.679 0.000 0.787 214 S N -1.571 114.004 115.700 -0.209 0.000 2.500 214 S HA -0.028 4.442 4.470 0.001 0.000 0.239 214 S C 1.379 175.964 174.600 -0.026 0.000 0.989 214 S CA 0.771 58.921 58.200 -0.083 0.000 0.951 214 S CB -1.180 61.981 63.200 -0.065 0.000 0.759 214 S HN 0.204 nan 8.310 nan 0.000 0.523 215 G N 1.101 109.881 108.800 -0.032 0.000 2.655 215 G HA2 0.399 4.359 3.960 0.001 0.000 0.334 215 G HA3 0.399 4.359 3.960 0.001 0.000 0.334 215 G C 0.279 175.279 174.900 0.166 0.000 1.099 215 G CA -0.925 44.207 45.100 0.053 0.000 1.075 215 G HN 0.267 nan 8.290 nan 0.000 0.463 216 K N 1.131 121.632 120.400 0.169 0.000 2.520 216 K HA -0.099 4.221 4.320 0.001 0.000 0.198 216 K C 0.567 177.298 176.600 0.218 0.000 1.045 216 K CA 0.645 57.059 56.287 0.212 0.000 0.934 216 K CB 0.151 32.723 32.500 0.121 0.000 0.766 216 K HN 0.399 nan 8.250 nan 0.000 0.483 217 Q N 0.758 120.681 119.800 0.205 0.000 2.314 217 Q HA 0.081 4.421 4.340 0.001 0.000 0.257 217 Q C 0.577 176.645 176.000 0.114 0.000 0.975 217 Q CA 0.238 56.075 55.803 0.057 0.000 0.933 217 Q CB 1.510 30.188 28.738 -0.100 0.000 1.195 217 Q HN 0.136 nan 8.270 nan 0.000 0.426 218 R N 2.715 123.070 120.500 -0.242 0.000 2.193 218 R HA -0.009 4.331 4.340 0.001 0.000 0.213 218 R C 0.358 176.459 176.300 -0.332 0.000 1.055 218 R CA 0.723 56.413 56.100 -0.684 0.000 0.995 218 R CB 0.474 30.149 30.300 -1.041 0.000 0.893 218 R HN 0.414 nan 8.270 nan 0.000 0.459 219 N N 0.440 118.982 118.700 -0.263 0.000 2.449 219 N HA 0.032 4.772 4.740 0.001 0.000 0.191 219 N C -0.655 174.891 175.510 0.061 0.000 1.161 219 N CA 0.481 53.417 53.050 -0.190 0.000 0.863 219 N CB 0.843 39.161 38.487 -0.282 0.000 0.980 219 N HN 0.151 nan 8.380 nan 0.000 0.458 220 A N 0.300 123.177 122.820 0.095 0.000 3.004 220 A HA 0.434 4.754 4.320 0.001 0.000 0.286 220 A C 0.478 178.203 177.584 0.235 0.000 1.632 220 A CA -0.038 52.113 52.037 0.190 0.000 1.339 220 A CB -0.240 18.893 19.000 0.221 0.000 1.136 220 A HN 0.080 nan 8.150 nan 0.000 0.577 221 T N 0.349 115.051 114.554 0.246 0.000 2.718 221 T HA 0.619 4.969 4.350 0.001 0.000 0.306 221 T C -1.396 173.399 174.700 0.159 0.000 1.485 221 T CA 0.090 62.330 62.100 0.233 0.000 0.997 221 T CB 1.252 70.277 68.868 0.262 0.000 1.504 221 T HN 0.938 nan 8.240 nan 0.000 0.497 222 E N -0.562 119.677 120.200 0.064 0.000 2.388 222 E HA 0.485 4.835 4.350 0.001 0.000 0.269 222 E C -1.307 175.139 176.600 -0.258 0.000 1.172 222 E CA -1.073 55.266 56.400 -0.102 0.000 0.887 222 E CB 0.464 30.099 29.700 -0.109 0.000 1.544 222 E HN 0.744 nan 8.360 nan 0.000 0.451 223 T N -1.717 112.639 114.554 -0.331 0.000 2.934 223 T HA 0.576 4.927 4.350 0.001 0.000 0.283 223 T C -0.557 173.780 174.700 -0.605 0.000 1.005 223 T CA -0.541 61.367 62.100 -0.319 0.000 1.041 223 T CB 0.772 69.554 68.868 -0.144 0.000 1.042 223 T HN 0.578 nan 8.240 nan 0.000 0.505 224 H N 0.128 119.202 119.070 0.006 0.000 2.596 224 H HA 0.342 4.898 4.556 0.001 0.000 0.240 224 H C -1.182 174.101 175.328 -0.074 0.000 1.406 224 H CA -0.824 55.209 56.048 -0.026 0.000 1.504 224 H CB 0.331 30.071 29.762 -0.037 0.000 1.688 224 H HN 0.567 nan 8.280 nan 0.000 0.546 225 D N 2.076 122.482 120.400 0.010 0.000 2.168 225 D HA 0.323 4.964 4.640 0.001 0.000 0.246 225 D C 0.142 176.398 176.300 -0.073 0.000 1.050 225 D CA -0.334 53.633 54.000 -0.056 0.000 0.857 225 D CB 2.483 43.264 40.800 -0.032 0.000 1.169 225 D HN 0.367 nan 8.370 nan 0.000 0.453 226 I N 2.857 123.284 120.570 -0.238 0.000 2.382 226 I HA 0.033 4.203 4.170 0.001 0.000 0.285 226 I C 1.096 177.123 176.117 -0.150 0.000 1.007 226 I CA -0.577 60.557 61.300 -0.277 0.000 1.142 226 I CB 1.695 39.266 38.000 -0.716 0.000 1.289 226 I HN 0.136 nan 8.210 nan 0.000 0.453 227 L N 3.787 125.068 121.223 0.097 0.000 2.095 227 L HA 0.110 4.450 4.340 0.001 0.000 0.204 227 L C 0.969 178.133 176.870 0.489 0.000 1.080 227 L CA 1.169 56.143 54.840 0.223 0.000 0.759 227 L CB -1.229 40.925 42.059 0.159 0.000 0.914 227 L HN 0.715 nan 8.230 nan 0.000 0.439 228 S N -3.163 112.866 115.700 0.549 0.000 2.570 228 S HA 0.541 5.011 4.470 0.001 0.000 0.270 228 S C -1.879 173.196 174.600 0.792 0.000 1.149 228 S CA -0.735 57.834 58.200 0.614 0.000 0.837 228 S CB 2.599 66.018 63.200 0.365 0.000 1.124 228 S HN 0.164 nan 8.310 nan 0.000 0.465 229 W N 2.043 123.663 121.300 0.533 0.000 3.827 229 W HA 0.616 5.276 4.660 0.000 0.000 0.307 229 W C -1.310 175.514 176.519 0.510 0.000 1.204 229 W CA -0.197 57.539 57.345 0.653 0.000 1.250 229 W CB 1.202 31.225 29.460 0.939 0.000 1.281 229 W HN 1.193 nan 8.180 nan 0.000 0.494 230 S N 4.208 119.991 115.700 0.138 0.000 2.638 230 S HA 0.916 5.387 4.470 0.001 0.000 0.302 230 S C -1.510 172.815 174.600 -0.458 0.000 1.096 230 S CA -0.642 57.406 58.200 -0.254 0.000 0.953 230 S CB 2.838 65.969 63.200 -0.114 0.000 1.107 230 S HN 0.792 nan 8.310 nan 0.000 0.503 231 F N 0.239 119.597 119.950 -0.986 0.000 2.635 231 F HA 0.689 5.216 4.527 0.000 0.000 0.314 231 F C -1.056 174.291 175.800 -0.755 0.000 1.119 231 F CA -0.173 57.256 58.000 -0.951 0.000 1.000 231 F CB 1.822 39.837 39.000 -1.641 0.000 1.278 231 F HN 0.802 nan 8.300 nan 0.000 0.446 232 S N 3.630 118.983 115.700 -0.579 0.000 2.548 232 S HA 0.956 5.427 4.470 0.001 0.000 0.276 232 S C -1.547 172.863 174.600 -0.316 0.000 1.129 232 S CA -0.035 57.995 58.200 -0.284 0.000 0.931 232 S CB 1.458 64.532 63.200 -0.209 0.000 1.068 232 S HN 1.305 nan 8.310 nan 0.000 0.480 233 A N 2.571 125.377 122.820 -0.024 0.000 2.520 233 A HA 0.832 5.152 4.320 0.001 0.000 0.298 233 A C -0.951 176.697 177.584 0.107 0.000 1.051 233 A CA -0.566 51.527 52.037 0.093 0.000 0.690 233 A CB 1.922 21.100 19.000 0.297 0.000 1.281 233 A HN 0.628 nan 8.150 nan 0.000 0.402 234 S N 1.030 116.793 115.700 0.106 0.000 2.557 234 S HA 0.639 5.110 4.470 0.001 0.000 0.291 234 S C -1.132 173.533 174.600 0.109 0.000 1.116 234 S CA -0.392 57.859 58.200 0.085 0.000 0.992 234 S CB 1.171 64.398 63.200 0.045 0.000 1.028 234 S HN 0.606 nan 8.310 nan 0.000 0.484 235 L N 5.561 126.844 121.223 0.101 0.000 2.318 235 L HA 0.388 4.728 4.340 0.001 0.000 0.277 235 L C -1.458 175.460 176.870 0.080 0.000 1.008 235 L CA -2.219 52.687 54.840 0.110 0.000 0.846 235 L CB 2.120 44.248 42.059 0.115 0.000 1.220 235 L HN 0.498 nan 8.230 nan 0.000 0.423 236 P HA -0.083 nan 4.420 nan 0.000 0.218 236 P C 0.669 178.002 177.300 0.054 0.000 1.148 236 P CA 0.654 63.785 63.100 0.053 0.000 0.822 236 P CB 0.450 32.179 31.700 0.047 0.000 0.784 237 G N 0.000 108.842 108.800 0.069 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