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 2d3s_1_D DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.631 176.600 0.051 0.000 0.988 1 K CA 0.000 56.313 56.287 0.044 0.000 0.838 1 K CB 0.000 32.529 32.500 0.048 0.000 1.064 2 T N -0.935 113.645 114.554 0.044 0.000 2.876 2 T HA 0.811 5.161 4.350 0.000 0.000 0.289 2 T C -0.640 174.093 174.700 0.054 0.000 1.014 2 T CA -0.851 61.274 62.100 0.041 0.000 0.986 2 T CB 1.357 70.234 68.868 0.015 0.000 1.021 2 T HN 1.351 nan 8.240 nan 0.000 0.458 3 I N 2.585 123.198 120.570 0.071 0.000 2.498 3 I HA 0.751 4.921 4.170 0.000 0.000 0.290 3 I C -0.732 175.427 176.117 0.070 0.000 1.032 3 I CA -0.264 61.105 61.300 0.114 0.000 1.073 3 I CB 1.998 40.119 38.000 0.201 0.000 1.251 3 I HN 1.075 nan 8.210 nan 0.000 0.426 4 S N 6.766 122.497 115.700 0.051 0.000 2.541 4 S HA 0.894 5.364 4.470 0.000 0.000 0.271 4 S C -1.053 173.536 174.600 -0.020 0.000 1.133 4 S CA -0.641 57.511 58.200 -0.080 0.000 0.876 4 S CB 1.484 64.613 63.200 -0.119 0.000 1.105 4 S HN 0.793 nan 8.310 nan 0.000 0.470 5 F N -0.228 119.607 119.950 -0.193 0.000 2.641 5 F HA 0.753 5.280 4.527 0.000 0.000 0.308 5 F C -1.208 174.341 175.800 -0.418 0.000 1.105 5 F CA -0.875 56.923 58.000 -0.338 0.000 0.964 5 F CB 1.327 40.045 39.000 -0.469 0.000 1.294 5 F HN 0.782 nan 8.300 nan 0.000 0.442 6 N N 1.464 120.012 118.700 -0.253 0.000 2.284 6 N HA 0.555 5.295 4.740 0.000 0.000 0.289 6 N C -2.368 172.863 175.510 -0.465 0.000 1.179 6 N CA -0.495 52.395 53.050 -0.266 0.000 0.774 6 N CB 2.249 40.640 38.487 -0.160 0.000 1.548 6 N HN 0.629 nan 8.380 nan 0.000 0.473 7 F N 2.001 121.946 119.950 -0.008 0.000 2.646 7 F HA 0.370 4.897 4.527 0.000 0.000 0.364 7 F C 0.864 176.539 175.800 -0.209 0.000 1.137 7 F CA -0.711 57.197 58.000 -0.154 0.000 1.085 7 F CB 1.223 40.054 39.000 -0.281 0.000 1.331 7 F HN 0.461 nan 8.300 nan 0.000 0.472 8 N N 1.314 120.002 118.700 -0.020 0.000 2.396 8 N HA 0.127 4.867 4.740 0.000 0.000 0.180 8 N C 0.802 176.268 175.510 -0.073 0.000 1.028 8 N CA 1.052 54.087 53.050 -0.024 0.000 0.893 8 N CB 0.139 38.617 38.487 -0.015 0.000 0.967 8 N HN 0.713 nan 8.380 nan 0.000 0.440 9 Q N -0.465 119.237 119.800 -0.163 0.000 2.738 9 Q HA 0.614 4.954 4.340 0.000 0.000 0.301 9 Q C -1.804 173.972 176.000 -0.374 0.000 0.901 9 Q CA -0.840 54.837 55.803 -0.210 0.000 0.756 9 Q CB 0.710 29.435 28.738 -0.022 0.000 1.463 9 Q HN 0.122 nan 8.270 nan 0.000 0.432 10 F N 0.024 120.049 119.950 0.125 0.000 2.495 10 F HA 0.758 5.285 4.527 0.000 0.000 0.327 10 F C 0.909 176.754 175.800 0.076 0.000 1.103 10 F CA 0.064 58.114 58.000 0.083 0.000 0.949 10 F CB 1.909 40.901 39.000 -0.014 0.000 1.142 10 F HN 1.038 nan 8.300 nan 0.000 0.457 11 H N 1.490 120.712 119.070 0.254 0.000 2.489 11 H HA 0.609 5.165 4.556 0.000 0.000 0.343 11 H C -0.279 175.131 175.328 0.137 0.000 1.086 11 H CA -1.212 54.934 56.048 0.163 0.000 1.198 11 H CB 0.891 30.733 29.762 0.134 0.000 1.490 11 H HN 0.763 nan 8.280 nan 0.000 0.504 12 Q N 0.673 120.531 119.800 0.097 0.000 2.539 12 Q HA 0.297 4.637 4.340 0.000 0.000 0.268 12 Q C 1.340 177.376 176.000 0.060 0.000 1.109 12 Q CA 1.368 57.210 55.803 0.066 0.000 0.968 12 Q CB 0.133 28.900 28.738 0.048 0.000 1.309 12 Q HN 1.339 nan 8.270 nan 0.000 0.497 13 N N -0.086 118.640 118.700 0.043 0.000 2.753 13 N HA -0.230 4.510 4.740 0.000 0.000 0.251 13 N C -0.064 175.476 175.510 0.049 0.000 1.097 13 N CA 1.238 54.310 53.050 0.036 0.000 0.786 13 N CB -1.889 36.618 38.487 0.033 0.000 1.137 13 N HN 0.625 nan 8.380 nan 0.000 0.566 14 E N -0.112 120.130 120.200 0.070 0.000 2.351 14 E HA 0.480 4.830 4.350 0.000 0.000 0.266 14 E C 1.302 177.942 176.600 0.067 0.000 1.031 14 E CA 1.062 57.523 56.400 0.103 0.000 0.911 14 E CB 0.550 30.345 29.700 0.158 0.000 0.986 14 E HN 0.772 nan 8.360 nan 0.000 0.446 15 E N 4.435 124.669 120.200 0.056 0.000 2.481 15 E HA -0.082 4.268 4.350 0.000 0.000 0.195 15 E C 1.135 177.726 176.600 -0.015 0.000 1.047 15 E CA 0.544 56.950 56.400 0.011 0.000 0.867 15 E CB -0.313 29.387 29.700 -0.000 0.000 0.858 15 E HN 0.538 nan 8.360 nan 0.000 0.513 16 Q N -0.889 118.939 119.800 0.048 0.000 2.424 16 Q HA 0.277 4.617 4.340 0.000 0.000 0.204 16 Q C 0.285 176.287 176.000 0.004 0.000 0.933 16 Q CA 0.237 56.049 55.803 0.014 0.000 0.929 16 Q CB 0.447 29.330 28.738 0.241 0.000 1.037 16 Q HN 0.461 nan 8.270 nan 0.000 0.511 17 L N 0.628 121.876 121.223 0.041 0.000 2.334 17 L HA 0.423 4.763 4.340 0.000 0.000 0.276 17 L C -0.043 176.813 176.870 -0.023 0.000 1.014 17 L CA -0.546 54.307 54.840 0.021 0.000 0.815 17 L CB 1.881 43.936 42.059 -0.006 0.000 1.268 17 L HN -0.253 nan 8.230 nan 0.000 0.428 18 K N 3.349 123.735 120.400 -0.024 0.000 2.464 18 K HA 0.468 4.789 4.320 0.000 0.000 0.252 18 K C -1.396 175.190 176.600 -0.023 0.000 1.000 18 K CA -0.719 55.547 56.287 -0.035 0.000 0.951 18 K CB 0.852 33.322 32.500 -0.050 0.000 1.183 18 K HN 0.314 nan 8.250 nan 0.000 0.445 19 L N 3.470 124.674 121.223 -0.031 0.000 2.334 19 L HA 0.360 4.701 4.340 0.000 0.000 0.277 19 L C -0.106 176.749 176.870 -0.026 0.000 1.075 19 L CA 0.076 54.896 54.840 -0.034 0.000 0.804 19 L CB 1.503 43.533 42.059 -0.048 0.000 1.174 19 L HN 0.581 nan 8.230 nan 0.000 0.438 20 Q N 3.213 123.001 119.800 -0.021 0.000 2.375 20 Q HA 0.677 5.017 4.340 0.000 0.000 0.271 20 Q C -0.421 175.566 176.000 -0.022 0.000 1.074 20 Q CA -0.964 54.827 55.803 -0.020 0.000 0.808 20 Q CB 2.654 31.384 28.738 -0.013 0.000 1.327 20 Q HN 0.410 nan 8.270 nan 0.000 0.441 21 R N 0.713 121.199 120.500 -0.023 0.000 3.974 21 R HA -0.197 4.143 4.340 0.000 0.000 0.376 21 R C 0.084 176.372 176.300 -0.019 0.000 0.241 21 R CA 1.541 57.627 56.100 -0.023 0.000 1.218 21 R CB -1.548 28.736 30.300 -0.027 0.000 1.032 21 R HN 0.856 nan 8.270 nan 0.000 0.547 22 D N 1.690 122.080 120.400 -0.016 0.000 2.378 22 D HA 0.190 4.831 4.640 0.000 0.000 0.227 22 D C 0.317 176.609 176.300 -0.013 0.000 1.012 22 D CA 1.028 55.023 54.000 -0.008 0.000 0.905 22 D CB -0.206 40.596 40.800 0.004 0.000 0.895 22 D HN 0.570 nan 8.370 nan 0.000 0.532 23 A N 1.373 124.177 122.820 -0.026 0.000 2.522 23 A HA 0.255 4.575 4.320 0.000 0.000 0.256 23 A C 0.423 177.978 177.584 -0.048 0.000 1.086 23 A CA 0.201 52.211 52.037 -0.045 0.000 0.763 23 A CB 0.180 19.147 19.000 -0.055 0.000 1.024 23 A HN -0.088 nan 8.150 nan 0.000 0.502 24 R N 1.881 122.348 120.500 -0.054 0.000 2.698 24 R HA 0.493 4.833 4.340 0.000 0.000 0.275 24 R C -1.293 174.970 176.300 -0.061 0.000 1.001 24 R CA -0.675 55.398 56.100 -0.044 0.000 0.896 24 R CB 1.492 31.782 30.300 -0.018 0.000 1.218 24 R HN 0.675 nan 8.270 nan 0.000 0.462 25 I N 2.039 122.583 120.570 -0.044 0.000 2.307 25 I HA 0.136 4.306 4.170 0.000 0.000 0.289 25 I C 1.018 177.143 176.117 0.013 0.000 1.021 25 I CA -0.369 60.915 61.300 -0.027 0.000 1.224 25 I CB 1.449 39.449 38.000 -0.000 0.000 1.376 25 I HN 0.627 nan 8.210 nan 0.000 0.470 26 S N 3.541 119.255 115.700 0.023 0.000 2.596 26 S HA 0.042 4.512 4.470 0.000 0.000 0.260 26 S C 1.426 176.054 174.600 0.047 0.000 1.336 26 S CA -0.104 58.116 58.200 0.033 0.000 0.993 26 S CB 1.263 64.484 63.200 0.034 0.000 0.923 26 S HN 0.752 nan 8.310 nan 0.000 0.567 27 S N 1.161 116.885 115.700 0.040 0.000 2.400 27 S HA -0.213 4.257 4.470 0.000 0.000 0.232 27 S C 1.309 175.939 174.600 0.050 0.000 1.025 27 S CA 1.076 59.301 58.200 0.042 0.000 0.993 27 S CB -1.062 62.158 63.200 0.033 0.000 0.808 27 S HN 0.928 nan 8.310 nan 0.000 0.478 28 N N 1.265 119.996 118.700 0.052 0.000 2.413 28 N HA 0.164 4.904 4.740 0.000 0.000 0.207 28 N C 0.641 176.199 175.510 0.079 0.000 1.206 28 N CA 0.827 53.911 53.050 0.057 0.000 0.832 28 N CB -0.586 37.931 38.487 0.049 0.000 1.037 28 N HN 0.761 nan 8.380 nan 0.000 0.467 29 S N -1.629 114.128 115.700 0.096 0.000 3.586 29 S HA -0.142 4.328 4.470 0.000 0.000 0.309 29 S C 0.109 174.843 174.600 0.224 0.000 1.195 29 S CA 0.886 59.172 58.200 0.144 0.000 0.895 29 S CB -2.479 nan 63.200 nan 0.000 0.983 29 S HN 1.066 nan 8.310 nan 0.000 0.563 30 V N -1.545 118.476 119.914 0.178 0.000 2.667 30 V HA 0.943 5.063 4.120 0.000 0.000 0.308 30 V C 0.101 176.228 176.094 0.055 0.000 1.048 30 V CA -1.241 61.181 62.300 0.204 0.000 0.928 30 V CB 1.833 33.732 31.823 0.127 0.000 1.004 30 V HN 1.196 nan 8.190 nan 0.000 0.444 31 L N 3.713 124.865 121.223 -0.118 0.000 2.283 31 L HA 0.527 4.868 4.340 0.000 0.000 0.287 31 L C 0.140 176.886 176.870 -0.206 0.000 1.073 31 L CA 0.425 55.031 54.840 -0.389 0.000 0.822 31 L CB 0.247 41.726 42.059 -0.967 0.000 1.186 31 L HN 0.863 nan 8.230 nan 0.000 0.436 32 E N 5.874 125.999 120.200 -0.126 0.000 2.063 32 E HA 0.160 4.510 4.350 0.000 0.000 0.265 32 E C 0.760 177.328 176.600 -0.054 0.000 0.919 32 E CA -0.225 56.142 56.400 -0.055 0.000 0.756 32 E CB 1.113 30.805 29.700 -0.014 0.000 1.120 32 E HN 0.731 nan 8.360 nan 0.000 0.414 33 L N 1.553 122.748 121.223 -0.047 0.000 2.017 33 L HA -0.100 4.240 4.340 0.000 0.000 0.208 33 L C 1.443 178.322 176.870 0.015 0.000 1.073 33 L CA 1.201 56.020 54.840 -0.035 0.000 0.745 33 L CB -0.501 41.539 42.059 -0.032 0.000 0.894 33 L HN 0.464 nan 8.230 nan 0.000 0.432 34 T N -2.363 112.244 114.554 0.088 0.000 2.859 34 T HA 0.269 4.619 4.350 0.000 0.000 0.281 34 T C -0.211 174.544 174.700 0.091 0.000 1.005 34 T CA -0.920 61.249 62.100 0.114 0.000 1.025 34 T CB 2.069 71.090 68.868 0.253 0.000 0.977 34 T HN -0.035 nan 8.240 nan 0.000 0.458 35 K N 1.154 121.599 120.400 0.075 0.000 2.530 35 K HA 0.201 4.522 4.320 0.000 0.000 0.280 35 K C -0.792 175.855 176.600 0.078 0.000 1.004 35 K CA -0.083 56.244 56.287 0.067 0.000 1.071 35 K CB 0.124 32.666 32.500 0.069 0.000 0.876 35 K HN 0.552 nan 8.250 nan 0.000 0.487 36 V N 6.667 126.616 119.914 0.059 0.000 2.445 36 V HA 0.251 4.371 4.120 0.000 0.000 0.283 36 V C -0.961 175.161 176.094 0.047 0.000 1.014 36 V CA -0.735 61.597 62.300 0.054 0.000 0.852 36 V CB 1.442 33.286 31.823 0.036 0.000 1.021 36 V HN 0.524 nan 8.190 nan 0.000 0.435 37 V N 3.460 123.408 119.914 0.056 0.000 2.432 37 V HA 0.710 4.830 4.120 0.000 0.000 0.275 37 V C 0.799 176.917 176.094 0.041 0.000 1.043 37 V CA 0.440 62.769 62.300 0.047 0.000 0.925 37 V CB 0.451 32.306 31.823 0.053 0.000 0.985 37 V HN 2.045 nan 8.190 nan 0.000 0.466 38 N N 2.256 120.975 118.700 0.031 0.000 2.721 38 N HA -0.001 4.739 4.740 0.000 0.000 0.249 38 N C 2.001 177.524 175.510 0.023 0.000 1.072 38 N CA 1.669 54.735 53.050 0.026 0.000 0.710 38 N CB -1.690 nan 38.487 nan 0.000 0.993 38 N HN 2.877 nan 8.380 nan 0.000 0.547 39 G N -3.651 105.161 108.800 0.021 0.000 2.184 39 G HA2 0.052 4.012 3.960 0.000 0.000 0.264 39 G HA3 0.052 4.012 3.960 0.000 0.000 0.264 39 G C 0.272 175.174 174.900 0.005 0.000 0.975 39 G CA 0.876 45.982 45.100 0.010 0.000 0.642 39 G HN 1.846 nan 8.290 nan 0.000 0.536 40 V N 3.012 122.942 119.914 0.027 0.000 2.370 40 V HA 0.514 4.635 4.120 0.000 0.000 0.283 40 V C -1.636 174.500 176.094 0.070 0.000 1.023 40 V CA -1.663 60.663 62.300 0.043 0.000 0.857 40 V CB 1.908 33.786 31.823 0.092 0.000 0.985 40 V HN 0.207 nan 8.190 nan 0.000 0.443 41 P HA 0.201 nan 4.420 nan 0.000 0.276 41 P C -0.168 177.243 177.300 0.184 0.000 1.235 41 P CA 0.109 63.268 63.100 0.098 0.000 0.772 41 P CB 0.999 32.728 31.700 0.048 0.000 0.871 42 T N 0.994 115.660 114.554 0.187 0.000 2.944 42 T HA 0.536 4.886 4.350 0.000 0.000 0.284 42 T C 0.399 175.304 174.700 0.342 0.000 1.010 42 T CA -0.735 61.515 62.100 0.249 0.000 1.025 42 T CB 0.859 69.871 68.868 0.239 0.000 1.079 42 T HN 0.493 nan 8.240 nan 0.000 0.516 43 W N 1.400 122.735 121.300 0.059 0.000 1.870 43 W HA 0.420 5.081 4.660 0.000 0.000 0.428 43 W C 0.429 176.962 176.519 0.023 0.000 1.853 43 W CA -1.216 56.153 57.345 0.040 0.000 2.054 43 W CB -1.547 27.919 29.460 0.012 0.000 1.431 43 W HN 0.831 nan 8.180 nan 0.000 0.739 44 N N 0.031 118.559 118.700 -0.286 0.000 2.708 44 N HA -0.248 4.492 4.740 0.000 0.000 0.251 44 N C -1.151 174.253 175.510 -0.177 0.000 1.017 44 N CA 1.245 54.019 53.050 -0.461 0.000 0.742 44 N CB -1.287 36.653 38.487 -0.912 0.000 0.943 44 N HN 0.648 nan 8.380 nan 0.000 0.539 45 S N -0.411 115.260 115.700 -0.049 0.000 2.473 45 S HA 0.753 5.223 4.470 0.000 0.000 0.307 45 S C -0.716 173.878 174.600 -0.010 0.000 1.094 45 S CA -0.117 58.082 58.200 -0.001 0.000 1.070 45 S CB 1.222 64.463 63.200 0.069 0.000 1.019 45 S HN 0.238 nan 8.310 nan 0.000 0.480 46 T N 3.134 117.673 114.554 -0.025 0.000 2.921 46 T HA 0.752 5.102 4.350 0.000 0.000 0.297 46 T C -0.291 174.391 174.700 -0.030 0.000 1.013 46 T CA -0.725 61.354 62.100 -0.035 0.000 0.990 46 T CB 1.595 70.433 68.868 -0.049 0.000 1.023 46 T HN 0.854 nan 8.240 nan 0.000 0.447 47 G N 2.004 110.783 108.800 -0.034 0.000 2.733 47 G HA2 0.729 4.690 3.960 0.000 0.000 0.297 47 G HA3 0.729 4.690 3.960 0.000 0.000 0.297 47 G C -1.484 173.398 174.900 -0.029 0.000 1.422 47 G CA -0.891 44.192 45.100 -0.030 0.000 0.942 47 G HN 0.621 nan 8.290 nan 0.000 0.510 48 R N -0.551 119.942 120.500 -0.013 0.000 2.912 48 R HA 0.870 5.210 4.340 0.000 0.000 0.262 48 R C -0.928 175.390 176.300 0.031 0.000 1.057 48 R CA -0.885 55.235 56.100 0.034 0.000 0.981 48 R CB 2.595 32.931 30.300 0.060 0.000 1.201 48 R HN 0.896 nan 8.270 nan 0.000 0.484 49 A N 1.830 124.696 122.820 0.077 0.000 2.550 49 A HA 0.411 4.731 4.320 0.000 0.000 0.282 49 A C -1.504 176.124 177.584 0.074 0.000 1.071 49 A CA -0.676 51.380 52.037 0.031 0.000 0.838 49 A CB 0.754 19.720 19.000 -0.058 0.000 1.361 49 A HN 0.276 nan 8.150 nan 0.000 0.408 50 L N 1.263 122.519 121.223 0.055 0.000 2.358 50 L HA 0.492 4.832 4.340 0.000 0.000 0.268 50 L C 0.159 177.119 176.870 0.150 0.000 1.032 50 L CA -0.723 54.143 54.840 0.043 0.000 0.805 50 L CB 0.466 42.504 42.059 -0.035 0.000 1.253 50 L HN 0.736 nan 8.230 nan 0.000 0.452 51 Y N 0.650 120.977 120.300 0.045 0.000 2.359 51 Y HA 0.307 4.857 4.550 0.000 0.000 0.330 51 Y C 1.223 177.063 175.900 -0.099 0.000 1.143 51 Y CA 0.081 58.145 58.100 -0.060 0.000 1.318 51 Y CB 1.309 39.629 38.460 -0.233 0.000 1.234 51 Y HN 0.762 nan 8.280 nan 0.000 0.522 52 A N 5.063 127.534 122.820 -0.581 0.000 1.869 52 A HA -0.102 4.218 4.320 0.000 0.000 0.218 52 A C 1.382 178.700 177.584 -0.443 0.000 1.203 52 A CA 2.113 53.873 52.037 -0.463 0.000 0.638 52 A CB -1.342 17.397 19.000 -0.436 0.000 0.831 52 A HN 0.821 nan 8.150 nan 0.000 0.450 53 K N 1.600 121.584 120.400 -0.693 0.000 2.174 53 K HA 0.552 4.872 4.320 0.000 0.000 0.275 53 K C -2.492 174.061 176.600 -0.078 0.000 1.015 53 K CA -1.803 54.299 56.287 -0.308 0.000 0.933 53 K CB -0.249 32.116 32.500 -0.226 0.000 1.025 53 K HN 0.488 nan 8.250 nan 0.000 0.463 54 P HA 0.359 nan 4.420 nan 0.000 0.276 54 P C -0.501 176.840 177.300 0.069 0.000 1.244 54 P CA -0.344 62.760 63.100 0.007 0.000 0.801 54 P CB 1.093 32.775 31.700 -0.030 0.000 1.006 55 V N -1.250 118.703 119.914 0.065 0.000 2.604 55 V HA 0.458 4.578 4.120 0.000 0.000 0.305 55 V C -0.251 175.881 176.094 0.063 0.000 1.043 55 V CA -1.050 61.312 62.300 0.104 0.000 0.888 55 V CB 1.474 33.385 31.823 0.147 0.000 0.995 55 V HN 0.567 nan 8.190 nan 0.000 0.429 56 Q N 2.701 122.541 119.800 0.066 0.000 2.361 56 Q HA 0.418 4.758 4.340 0.000 0.000 0.250 56 Q C 0.577 176.634 176.000 0.096 0.000 1.023 56 Q CA -0.240 55.576 55.803 0.022 0.000 0.915 56 Q CB 1.719 30.454 28.738 -0.005 0.000 1.238 56 Q HN 1.091 nan 8.270 nan 0.000 0.451 57 V N 2.814 122.806 119.914 0.130 0.000 3.406 57 V HA 0.265 4.385 4.120 0.000 0.000 0.263 57 V C 0.113 176.471 176.094 0.440 0.000 1.172 57 V CA 0.007 62.480 62.300 0.289 0.000 1.140 57 V CB -0.900 31.120 31.823 0.328 0.000 0.784 57 V HN 0.698 nan 8.190 nan 0.000 0.467 58 W N -0.948 120.408 121.300 0.094 0.000 3.153 58 W HA 0.666 5.326 4.660 0.000 0.000 0.316 58 W C -2.404 174.155 176.519 0.067 0.000 1.255 58 W CA -1.268 56.129 57.345 0.087 0.000 1.192 58 W CB 1.179 30.691 29.460 0.087 0.000 1.400 58 W HN 0.060 nan 8.180 nan 0.000 0.568 59 D N 0.702 121.257 120.400 0.259 0.000 2.492 59 D HA 0.369 5.009 4.640 0.000 0.000 0.248 59 D C 1.158 177.570 176.300 0.187 0.000 1.101 59 D CA -0.160 53.889 54.000 0.082 0.000 0.840 59 D CB 2.171 43.022 40.800 0.085 0.000 1.209 59 D HN 0.356 nan 8.370 nan 0.000 0.524 60 S N 1.459 117.188 115.700 0.050 0.000 2.423 60 S HA -0.155 4.315 4.470 0.000 0.000 0.231 60 S C 1.704 176.377 174.600 0.121 0.000 1.014 60 S CA 0.949 59.246 58.200 0.162 0.000 0.965 60 S CB -0.256 62.973 63.200 0.048 0.000 0.785 60 S HN 0.500 nan 8.310 nan 0.000 0.495 61 T N 2.672 117.266 114.554 0.067 0.000 2.674 61 T HA -0.100 4.251 4.350 0.000 0.000 0.265 61 T C 2.327 177.070 174.700 0.072 0.000 1.039 61 T CA 2.233 64.367 62.100 0.056 0.000 1.150 61 T CB -0.866 68.022 68.868 0.033 0.000 0.864 61 T HN 0.861 nan 8.240 nan 0.000 0.427 62 T N -1.687 112.918 114.554 0.085 0.000 3.010 62 T HA 0.375 4.725 4.350 0.000 0.000 0.252 62 T C 1.843 176.608 174.700 0.107 0.000 1.047 62 T CA 1.115 63.266 62.100 0.085 0.000 1.140 62 T CB -0.125 68.791 68.868 0.079 0.000 0.885 62 T HN 0.588 nan 8.240 nan 0.000 0.464 63 G N 1.427 110.323 108.800 0.160 0.000 2.159 63 G HA2 -0.209 3.752 3.960 0.000 0.000 0.227 63 G HA3 -0.209 3.752 3.960 0.000 0.000 0.227 63 G C -0.196 174.804 174.900 0.167 0.000 0.986 63 G CA -0.137 45.069 45.100 0.176 0.000 0.651 63 G HN 0.702 nan 8.290 nan 0.000 0.523 64 N N -0.480 118.325 118.700 0.176 0.000 2.530 64 N HA 0.508 5.248 4.740 0.000 0.000 0.277 64 N C -0.177 175.476 175.510 0.238 0.000 1.168 64 N CA -0.226 52.921 53.050 0.162 0.000 0.979 64 N CB 1.730 40.296 38.487 0.131 0.000 1.141 64 N HN 0.079 nan 8.380 nan 0.000 0.459 65 V N 1.044 121.084 119.914 0.210 0.000 2.628 65 V HA 0.601 4.721 4.120 0.000 0.000 0.306 65 V C 0.088 176.342 176.094 0.266 0.000 1.045 65 V CA -0.882 61.584 62.300 0.276 0.000 0.905 65 V CB 1.579 33.535 31.823 0.221 0.000 0.997 65 V HN 0.770 nan 8.190 nan 0.000 0.436 66 A N 2.846 125.860 122.820 0.323 0.000 2.304 66 A HA 0.753 5.073 4.320 0.000 0.000 0.271 66 A C 0.238 178.052 177.584 0.383 0.000 1.091 66 A CA -0.219 51.999 52.037 0.302 0.000 0.812 66 A CB 0.614 19.794 19.000 0.300 0.000 1.056 66 A HN 0.756 nan 8.150 nan 0.000 0.489 67 S N -0.247 115.612 115.700 0.266 0.000 2.537 67 S HA 0.810 5.280 4.470 0.000 0.000 0.301 67 S C -0.812 173.919 174.600 0.217 0.000 1.092 67 S CA -0.283 58.027 58.200 0.183 0.000 1.048 67 S CB 0.859 64.066 63.200 0.012 0.000 1.053 67 S HN 0.846 nan 8.310 nan 0.000 0.501 68 F N -0.170 119.833 119.950 0.088 0.000 2.685 68 F HA 0.822 5.349 4.527 0.000 0.000 0.315 68 F C -0.929 174.789 175.800 -0.136 0.000 1.126 68 F CA -0.990 56.944 58.000 -0.109 0.000 0.950 68 F CB 1.319 40.230 39.000 -0.148 0.000 1.360 68 F HN 0.528 nan 8.300 nan 0.000 0.469 69 E N 0.556 120.729 120.200 -0.045 0.000 2.308 69 E HA 0.537 4.887 4.350 0.000 0.000 0.275 69 E C -1.938 174.632 176.600 -0.050 0.000 0.890 69 E CA -0.668 55.684 56.400 -0.079 0.000 0.754 69 E CB 2.461 32.079 29.700 -0.136 0.000 1.207 69 E HN 0.923 nan 8.360 nan 0.000 0.426 70 T N 2.944 117.553 114.554 0.092 0.000 2.933 70 T HA 0.599 4.949 4.350 0.000 0.000 0.305 70 T C -1.409 173.418 174.700 0.210 0.000 1.092 70 T CA -0.540 61.693 62.100 0.221 0.000 1.008 70 T CB 0.961 70.091 68.868 0.437 0.000 1.102 70 T HN 0.472 nan 8.240 nan 0.000 0.469 71 R N 2.380 123.071 120.500 0.318 0.000 2.744 71 R HA 0.843 5.183 4.340 0.000 0.000 0.279 71 R C -1.333 175.291 176.300 0.539 0.000 0.977 71 R CA -0.762 55.475 56.100 0.228 0.000 0.906 71 R CB 1.807 32.162 30.300 0.091 0.000 1.197 71 R HN 0.648 nan 8.270 nan 0.000 0.463 72 F N -2.270 117.832 119.950 0.253 0.000 2.719 72 F HA 0.603 5.131 4.527 0.000 0.000 0.309 72 F C -1.383 174.494 175.800 0.128 0.000 1.138 72 F CA -0.966 57.210 58.000 0.293 0.000 0.943 72 F CB 1.544 40.788 39.000 0.407 0.000 1.304 72 F HN 0.243 nan 8.300 nan 0.000 0.445 73 S N 1.654 117.545 115.700 0.317 0.000 2.503 73 S HA 0.843 5.313 4.470 0.000 0.000 0.301 73 S C -1.241 173.501 174.600 0.237 0.000 1.087 73 S CA -0.597 57.652 58.200 0.082 0.000 1.042 73 S CB 1.498 64.723 63.200 0.042 0.000 1.043 73 S HN 0.761 nan 8.310 nan 0.000 0.489 74 F N -0.337 119.661 119.950 0.079 0.000 2.650 74 F HA 0.910 5.438 4.527 0.000 0.000 0.320 74 F C -0.514 175.319 175.800 0.054 0.000 1.091 74 F CA -1.119 56.923 58.000 0.070 0.000 0.962 74 F CB 1.293 40.336 39.000 0.071 0.000 1.363 74 F HN 0.453 nan 8.300 nan 0.000 0.482 75 S N 1.053 117.028 115.700 0.458 0.000 2.546 75 S HA 0.791 5.261 4.470 0.000 0.000 0.272 75 S C -1.614 173.179 174.600 0.322 0.000 1.140 75 S CA -0.579 57.803 58.200 0.304 0.000 0.920 75 S CB 0.985 64.268 63.200 0.138 0.000 1.083 75 S HN 0.679 nan 8.310 nan 0.000 0.476 76 I N 3.955 124.694 120.570 0.281 0.000 2.439 76 I HA 0.465 4.635 4.170 0.000 0.000 0.285 76 I C -0.085 176.062 176.117 0.051 0.000 1.021 76 I CA -0.563 60.810 61.300 0.123 0.000 1.091 76 I CB 1.799 39.906 38.000 0.178 0.000 1.242 76 I HN 0.470 nan 8.210 nan 0.000 0.439 77 R N 5.613 126.097 120.500 -0.026 0.000 2.294 77 R HA 0.409 4.749 4.340 0.000 0.000 0.319 77 R C -0.731 175.516 176.300 -0.089 0.000 0.984 77 R CA -0.439 55.632 56.100 -0.048 0.000 0.861 77 R CB 1.046 31.310 30.300 -0.060 0.000 1.104 77 R HN 0.576 nan 8.270 nan 0.000 0.451 78 Q N 5.415 125.168 119.800 -0.077 0.000 2.560 78 Q HA 0.197 4.538 4.340 0.000 0.000 0.238 78 Q C -1.890 174.012 176.000 -0.164 0.000 1.079 78 Q CA -1.874 53.877 55.803 -0.087 0.000 0.866 78 Q CB 1.845 30.574 28.738 -0.015 0.000 1.153 78 Q HN 0.531 nan 8.270 nan 0.000 0.530 79 P HA -0.141 nan 4.420 nan 0.000 0.215 79 P C -0.425 176.596 177.300 -0.465 0.000 1.157 79 P CA 1.125 63.894 63.100 -0.551 0.000 0.863 79 P CB 0.267 31.350 31.700 -1.028 0.000 0.787 80 F N 0.160 120.107 119.950 -0.005 0.000 2.335 80 F HA 0.299 4.826 4.527 0.000 0.000 0.365 80 F C -1.306 174.492 175.800 -0.003 0.000 1.122 80 F CA -2.608 55.384 58.000 -0.014 0.000 1.151 80 F CB 0.156 39.139 39.000 -0.028 0.000 1.282 80 F HN 0.034 nan 8.300 nan 0.000 0.513 81 P HA -0.005 nan 4.420 nan 0.000 0.228 81 P C 1.651 178.995 177.300 0.072 0.000 1.166 81 P CA 0.494 63.643 63.100 0.082 0.000 0.812 81 P CB 0.591 32.317 31.700 0.043 0.000 0.857 82 R N 0.721 121.259 120.500 0.063 0.000 2.082 82 R HA -0.032 4.308 4.340 0.000 0.000 0.234 82 R C -0.099 176.193 176.300 -0.014 0.000 1.136 82 R CA 1.871 57.984 56.100 0.021 0.000 0.935 82 R CB -2.452 27.851 30.300 0.005 0.000 0.842 82 R HN 0.284 nan 8.270 nan 0.000 0.430 83 P HA -0.027 nan 4.420 nan 0.000 0.203 83 P C -0.618 176.570 177.300 -0.186 0.000 1.202 83 P CA 1.191 64.141 63.100 -0.249 0.000 0.917 83 P CB 0.083 31.563 31.700 -0.366 0.000 0.750 84 H N -5.801 113.350 119.070 0.135 0.000 3.249 84 H HA 0.206 4.762 4.556 0.000 0.000 0.327 84 H C -3.272 172.197 175.328 0.236 0.000 1.498 84 H CA -1.585 54.568 56.048 0.176 0.000 1.637 84 H CB -0.483 29.410 29.762 0.218 0.000 2.475 84 H HN -0.067 nan 8.280 nan 0.000 0.370 85 P HA 0.453 nan 4.420 nan 0.000 0.271 85 P C -0.606 176.915 177.300 0.369 0.000 1.233 85 P CA 0.223 63.501 63.100 0.296 0.000 0.789 85 P CB 0.845 32.661 31.700 0.193 0.000 0.951 86 A N 0.673 123.669 122.820 0.293 0.000 2.583 86 A HA 0.336 4.656 4.320 0.000 0.000 0.292 86 A C -0.312 177.433 177.584 0.269 0.000 1.045 86 A CA -0.435 51.755 52.037 0.254 0.000 0.672 86 A CB 0.500 19.494 19.000 -0.010 0.000 1.283 86 A HN 0.464 nan 8.150 nan 0.000 0.419 87 D N -0.221 120.337 120.400 0.264 0.000 2.470 87 D HA 0.413 5.053 4.640 0.000 0.000 0.238 87 D C 0.872 177.419 176.300 0.410 0.000 1.054 87 D CA 1.616 55.749 54.000 0.222 0.000 0.896 87 D CB 1.336 42.141 40.800 0.009 0.000 1.118 87 D HN 1.414 nan 8.370 nan 0.000 0.497 88 G N 0.720 109.771 108.800 0.418 0.000 2.359 88 G HA2 0.272 4.232 3.960 0.000 0.000 0.303 88 G HA3 0.272 4.232 3.960 0.000 0.000 0.303 88 G C -1.963 172.956 174.900 0.032 0.000 1.293 88 G CA -0.523 44.810 45.100 0.388 0.000 0.964 88 G HN 0.165 nan 8.290 nan 0.000 0.531 89 L N -1.881 119.336 121.223 -0.011 0.000 2.376 89 L HA 1.010 5.350 4.340 0.000 0.000 0.258 89 L C 0.040 176.851 176.870 -0.099 0.000 1.013 89 L CA -1.224 53.548 54.840 -0.114 0.000 0.822 89 L CB 1.875 43.895 42.059 -0.065 0.000 1.388 89 L HN 1.912 nan 8.230 nan 0.000 0.413 90 V N -1.103 118.768 119.914 -0.071 0.000 3.007 90 V HA 0.714 4.834 4.120 0.000 0.000 0.311 90 V C -1.177 175.014 176.094 0.160 0.000 1.120 90 V CA -0.602 61.697 62.300 -0.002 0.000 0.980 90 V CB 1.834 33.497 31.823 -0.266 0.000 1.033 90 V HN 0.991 nan 8.190 nan 0.000 0.429 91 F N 5.532 125.518 119.950 0.060 0.000 2.443 91 F HA 0.930 5.458 4.527 0.000 0.000 0.335 91 F C -0.948 174.875 175.800 0.039 0.000 1.104 91 F CA -1.430 56.419 58.000 -0.251 0.000 1.013 91 F CB 1.559 40.462 39.000 -0.161 0.000 1.136 91 F HN 0.790 nan 8.300 nan 0.000 0.470 92 F N 4.833 124.098 119.950 -1.142 0.000 2.662 92 F HA 0.804 5.331 4.527 0.000 0.000 0.312 92 F C -2.090 173.277 175.800 -0.723 0.000 1.113 92 F CA -2.134 55.443 58.000 -0.705 0.000 0.951 92 F CB 1.141 39.940 39.000 -0.334 0.000 1.344 92 F HN 0.307 nan 8.300 nan 0.000 0.462 93 I N 2.101 122.465 120.570 -0.343 0.000 2.478 93 I HA 0.778 4.948 4.170 0.000 0.000 0.287 93 I C -0.568 175.580 176.117 0.052 0.000 1.042 93 I CA -0.840 60.276 61.300 -0.307 0.000 1.067 93 I CB 1.462 39.359 38.000 -0.172 0.000 1.233 93 I HN 1.039 nan 8.210 nan 0.000 0.431 94 A N 7.115 129.947 122.820 0.020 0.000 2.564 94 A HA 0.935 5.255 4.320 0.000 0.000 0.288 94 A C -2.944 174.676 177.584 0.060 0.000 1.164 94 A CA -1.772 50.394 52.037 0.215 0.000 0.712 94 A CB 1.597 20.853 19.000 0.427 0.000 1.303 94 A HN 0.363 nan 8.150 nan 0.000 0.418 95 P HA 0.229 nan 4.420 nan 0.000 0.269 95 P C -2.497 174.757 177.300 -0.078 0.000 1.215 95 P CA -0.631 62.466 63.100 -0.004 0.000 0.780 95 P CB -0.049 31.657 31.700 0.010 0.000 0.898 96 P HA 0.039 nan 4.420 nan 0.000 0.275 96 P C 0.207 177.446 177.300 -0.101 0.000 1.228 96 P CA 0.669 63.718 63.100 -0.086 0.000 0.786 96 P CB -0.183 31.476 31.700 -0.069 0.000 0.927 97 N N -1.213 117.425 118.700 -0.104 0.000 2.780 97 N HA -0.123 4.617 4.740 0.000 0.000 0.247 97 N C 0.134 175.560 175.510 -0.140 0.000 1.076 97 N CA 1.121 54.110 53.050 -0.102 0.000 0.688 97 N CB -2.722 35.717 38.487 -0.080 0.000 0.957 97 N HN 0.931 nan 8.380 nan 0.000 0.551 98 T N -5.003 109.429 114.554 -0.202 0.000 2.925 98 T HA 0.854 5.204 4.350 0.000 0.000 0.285 98 T C 0.175 174.750 174.700 -0.208 0.000 1.021 98 T CA 0.787 62.691 62.100 -0.326 0.000 1.042 98 T CB 1.689 70.085 68.868 -0.786 0.000 1.037 98 T HN 1.705 nan 8.240 nan 0.000 0.481 99 Q N 1.026 120.737 119.800 -0.149 0.000 2.199 99 Q HA 0.604 4.944 4.340 0.000 0.000 0.232 99 Q C 0.432 176.427 176.000 -0.009 0.000 0.969 99 Q CA -0.852 54.915 55.803 -0.059 0.000 0.925 99 Q CB -0.229 28.488 28.738 -0.035 0.000 1.198 99 Q HN 0.926 nan 8.270 nan 0.000 0.494 100 T N 1.161 115.708 114.554 -0.012 0.000 2.928 100 T HA 0.459 4.809 4.350 0.000 0.000 0.305 100 T C 0.869 175.564 174.700 -0.008 0.000 1.035 100 T CA 0.355 62.445 62.100 -0.016 0.000 1.145 100 T CB 0.500 69.347 68.868 -0.036 0.000 0.963 100 T HN 0.889 nan 8.240 nan 0.000 0.545 101 G N 1.636 110.419 108.800 -0.029 0.000 2.574 101 G HA2 0.434 4.394 3.960 0.000 0.000 0.248 101 G HA3 0.434 4.394 3.960 0.000 0.000 0.248 101 G C -0.160 174.685 174.900 -0.092 0.000 1.422 101 G CA -0.550 44.496 45.100 -0.089 0.000 1.051 101 G HN 0.616 nan 8.290 nan 0.000 0.560 102 E N -0.973 119.155 120.200 -0.121 0.000 2.415 102 E HA 0.415 4.765 4.350 0.000 0.000 0.262 102 E C 0.956 177.579 176.600 0.038 0.000 1.038 102 E CA 0.856 57.234 56.400 -0.035 0.000 0.921 102 E CB 0.748 30.431 29.700 -0.028 0.000 0.950 102 E HN 0.527 nan 8.360 nan 0.000 0.438 103 G N 1.372 110.183 108.800 0.018 0.000 2.666 103 G HA2 0.506 4.467 3.960 0.000 0.000 0.207 103 G HA3 0.506 4.467 3.960 0.000 0.000 0.207 103 G C 0.566 175.449 174.900 -0.027 0.000 1.481 103 G CA -0.044 45.046 45.100 -0.017 0.000 1.071 103 G HN 0.883 nan 8.290 nan 0.000 0.572 104 G N -0.881 107.854 108.800 -0.107 0.000 2.574 104 G HA2 0.052 4.012 3.960 0.000 0.000 0.286 104 G HA3 0.052 4.012 3.960 0.000 0.000 0.286 104 G C 1.421 176.127 174.900 -0.323 0.000 1.212 104 G CA 0.916 45.898 45.100 -0.196 0.000 0.979 104 G HN 1.782 nan 8.290 nan 0.000 0.557 105 G N -1.358 107.197 108.800 -0.408 0.000 2.625 105 G HA2 0.156 4.116 3.960 0.000 0.000 0.214 105 G HA3 0.156 4.116 3.960 0.000 0.000 0.214 105 G C 1.165 175.571 174.900 -0.823 0.000 1.132 105 G CA 1.620 46.387 45.100 -0.555 0.000 0.782 105 G HN 0.581 nan 8.290 nan 0.000 0.538 106 Y N -0.905 119.198 120.300 -0.328 0.000 2.461 106 Y HA 0.306 4.856 4.550 0.000 0.000 0.277 106 Y C 1.084 176.891 175.900 -0.156 0.000 1.182 106 Y CA -1.777 56.196 58.100 -0.212 0.000 1.276 106 Y CB -0.401 38.042 38.460 -0.027 0.000 1.087 106 Y HN 0.171 nan 8.280 nan 0.000 0.519 107 F N -0.773 119.203 119.950 0.045 0.000 3.033 107 F HA -0.350 4.178 4.527 0.000 0.000 0.313 107 F C 1.774 177.488 175.800 -0.145 0.000 0.733 107 F CA 1.204 59.160 58.000 -0.073 0.000 0.978 107 F CB -1.735 37.206 39.000 -0.097 0.000 1.392 107 F HN 0.180 nan 8.300 nan 0.000 0.350 108 G N -0.013 108.799 108.800 0.020 0.000 2.157 108 G HA2 -0.306 3.654 3.960 0.000 0.000 0.239 108 G HA3 -0.306 3.654 3.960 0.000 0.000 0.239 108 G C 0.743 175.529 174.900 -0.191 0.000 0.982 108 G CA 0.376 45.430 45.100 -0.077 0.000 0.650 108 G HN 0.969 nan 8.290 nan 0.000 0.527 109 I N -3.944 116.466 120.570 -0.265 0.000 4.139 109 I HA 0.539 4.709 4.170 0.000 0.000 0.320 109 I C 0.797 176.592 176.117 -0.536 0.000 1.290 109 I CA -0.387 60.601 61.300 -0.520 0.000 1.253 109 I CB 0.397 37.833 38.000 -0.941 0.000 1.122 109 I HN 0.047 nan 8.210 nan 0.000 0.421 110 Y N 3.279 123.301 120.300 -0.463 0.000 2.341 110 Y HA 0.561 5.111 4.550 0.000 0.000 0.337 110 Y C -0.783 174.849 175.900 -0.446 0.000 1.014 110 Y CA -1.298 56.544 58.100 -0.430 0.000 1.111 110 Y CB 1.076 39.406 38.460 -0.216 0.000 1.194 110 Y HN 0.118 nan 8.280 nan 0.000 0.462 111 N N 7.493 125.539 118.700 -1.091 0.000 2.531 111 N HA 0.422 5.162 4.740 0.000 0.000 0.268 111 N C -2.566 172.309 175.510 -1.058 0.000 1.023 111 N CA -2.374 50.165 53.050 -0.853 0.000 0.896 111 N CB 2.166 40.385 38.487 -0.446 0.000 1.233 111 N HN 0.261 nan 8.380 nan 0.000 0.512 112 P HA -0.140 nan 4.420 nan 0.000 0.216 112 P C 1.218 178.312 177.300 -0.342 0.000 1.150 112 P CA 0.758 63.494 63.100 -0.605 0.000 0.837 112 P CB 0.317 31.805 31.700 -0.355 0.000 0.786 113 L N -0.965 120.088 121.223 -0.284 0.000 2.027 113 L HA -0.042 4.298 4.340 0.000 0.000 0.206 113 L C 1.106 177.882 176.870 -0.156 0.000 1.074 113 L CA 2.018 56.754 54.840 -0.173 0.000 0.745 113 L CB -2.012 39.966 42.059 -0.136 0.000 0.898 113 L HN 0.102 nan 8.230 nan 0.000 0.433 114 S N -1.310 114.277 115.700 -0.189 0.000 2.279 114 S HA 0.528 4.998 4.470 0.000 0.000 0.176 114 S C -2.695 171.804 174.600 -0.169 0.000 1.554 114 S CA -1.221 56.904 58.200 -0.125 0.000 1.242 114 S CB 1.329 64.495 63.200 -0.056 0.000 1.163 114 S HN -0.076 nan 8.310 nan 0.000 0.449 115 P HA 0.349 nan 4.420 nan 0.000 0.276 115 P C -0.949 176.312 177.300 -0.066 0.000 1.230 115 P CA -0.258 62.674 63.100 -0.280 0.000 0.776 115 P CB 0.039 31.624 31.700 -0.191 0.000 0.888 116 Y N 2.285 122.625 120.300 0.067 0.000 2.429 116 Y HA 0.698 5.248 4.550 0.000 0.000 0.342 116 Y C -2.539 173.490 175.900 0.214 0.000 1.004 116 Y CA -3.880 54.284 58.100 0.107 0.000 1.075 116 Y CB -0.033 38.479 38.460 0.087 0.000 1.214 116 Y HN 0.257 nan 8.280 nan 0.000 0.455 117 P HA 0.190 nan 4.420 nan 0.000 0.267 117 P C -1.062 176.464 177.300 0.376 0.000 1.200 117 P CA 0.420 63.630 63.100 0.184 0.000 0.772 117 P CB 0.630 32.407 31.700 0.128 0.000 0.855 118 F N -0.670 119.377 119.950 0.161 0.000 2.725 118 F HA 0.553 5.080 4.527 0.000 0.000 0.309 118 F C -2.130 173.740 175.800 0.116 0.000 1.132 118 F CA -1.324 56.786 58.000 0.183 0.000 0.957 118 F CB 0.528 39.685 39.000 0.260 0.000 1.286 118 F HN 0.075 nan 8.300 nan 0.000 0.440 119 V N 2.046 122.167 119.914 0.345 0.000 2.604 119 V HA 0.979 5.099 4.120 0.000 0.000 0.305 119 V C -0.368 175.935 176.094 0.348 0.000 1.043 119 V CA -0.221 62.216 62.300 0.228 0.000 0.888 119 V CB 1.169 33.073 31.823 0.135 0.000 0.995 119 V HN 1.381 nan 8.190 nan 0.000 0.429 120 A N 3.678 126.697 122.820 0.332 0.000 2.574 120 A HA 0.854 5.174 4.320 0.000 0.000 0.297 120 A C -1.475 176.233 177.584 0.207 0.000 1.062 120 A CA -0.530 51.671 52.037 0.273 0.000 0.686 120 A CB 2.074 21.235 19.000 0.268 0.000 1.285 120 A HN 0.626 nan 8.150 nan 0.000 0.403 121 V N 2.550 122.593 119.914 0.215 0.000 2.370 121 V HA 0.454 4.574 4.120 0.000 0.000 0.283 121 V C 0.039 176.059 176.094 -0.123 0.000 1.023 121 V CA -0.283 62.070 62.300 0.088 0.000 0.857 121 V CB 1.130 33.083 31.823 0.218 0.000 0.985 121 V HN 1.006 nan 8.190 nan 0.000 0.443 122 E N 4.099 124.116 120.200 -0.306 0.000 2.212 122 E HA 0.671 5.021 4.350 0.000 0.000 0.270 122 E C -1.617 174.580 176.600 -0.671 0.000 0.956 122 E CA -0.763 55.369 56.400 -0.448 0.000 0.825 122 E CB 1.889 31.342 29.700 -0.412 0.000 1.167 122 E HN 0.404 nan 8.360 nan 0.000 0.400 123 F N 1.281 121.188 119.950 -0.072 0.000 2.564 123 F HA 0.226 4.754 4.527 0.000 0.000 0.368 123 F C -0.331 175.525 175.800 0.095 0.000 1.127 123 F CA -0.916 57.148 58.000 0.107 0.000 1.170 123 F CB 1.212 40.208 39.000 -0.008 0.000 1.397 123 F HN 0.421 nan 8.300 nan 0.000 0.493 124 D N 1.434 121.904 120.400 0.117 0.000 2.312 124 D HA 0.158 4.798 4.640 0.000 0.000 0.252 124 D C 1.027 177.312 176.300 -0.026 0.000 1.150 124 D CA 0.298 54.340 54.000 0.070 0.000 0.870 124 D CB 1.615 42.308 40.800 -0.177 0.000 1.153 124 D HN 0.585 nan 8.370 nan 0.000 0.457 125 T N 0.690 115.333 114.554 0.148 0.000 2.971 125 T HA 0.151 4.501 4.350 0.000 0.000 0.252 125 T C 0.508 175.277 174.700 0.115 0.000 1.022 125 T CA -0.359 61.805 62.100 0.106 0.000 0.980 125 T CB 0.086 69.082 68.868 0.212 0.000 1.044 125 T HN 0.223 nan 8.240 nan 0.000 0.501 126 F N 2.570 122.518 119.950 -0.003 0.000 2.458 126 F HA 0.621 5.148 4.527 0.000 0.000 0.336 126 F C 0.103 175.822 175.800 -0.134 0.000 1.114 126 F CA -1.792 56.162 58.000 -0.075 0.000 0.987 126 F CB 1.578 40.523 39.000 -0.092 0.000 1.130 126 F HN -0.126 nan 8.300 nan 0.000 0.458 127 R N 5.857 125.785 120.500 -0.953 0.000 2.248 127 R HA 0.238 4.578 4.340 0.000 0.000 0.337 127 R C -0.433 175.383 176.300 -0.806 0.000 1.106 127 R CA -0.337 55.364 56.100 -0.665 0.000 0.959 127 R CB -0.221 29.785 30.300 -0.490 0.000 1.075 127 R HN 0.710 nan 8.270 nan 0.000 0.480 128 N N 0.710 119.041 118.700 -0.615 0.000 2.366 128 N HA -0.000 4.740 4.740 0.000 0.000 0.277 128 N C 1.110 176.136 175.510 -0.806 0.000 1.275 128 N CA 0.383 52.938 53.050 -0.826 0.000 0.964 128 N CB 0.967 38.472 38.487 -1.635 0.000 1.167 128 N HN 0.608 nan 8.380 nan 0.000 0.568 129 T N -2.653 111.437 114.554 -0.772 0.000 2.915 129 T HA -0.124 4.226 4.350 0.000 0.000 0.269 129 T C 1.324 175.903 174.700 -0.201 0.000 1.071 129 T CA 0.971 62.859 62.100 -0.353 0.000 1.132 129 T CB -0.420 68.369 68.868 -0.133 0.000 0.878 129 T HN 0.778 nan 8.240 nan 0.000 0.479 130 W N 1.195 122.479 121.300 -0.027 0.000 3.330 130 W HA 0.566 5.226 4.660 0.000 0.000 0.348 130 W C -0.769 175.737 176.519 -0.022 0.000 1.205 130 W CA -1.474 55.858 57.345 -0.022 0.000 1.841 130 W CB -0.182 29.268 29.460 -0.016 0.000 1.084 130 W HN -0.093 nan 8.180 nan 0.000 0.665 131 D N 2.044 122.345 120.400 -0.165 0.000 2.272 131 D HA 0.336 4.977 4.640 0.000 0.000 0.247 131 D C -1.942 174.308 176.300 -0.084 0.000 0.990 131 D CA -1.434 52.534 54.000 -0.054 0.000 0.931 131 D CB 2.109 42.893 40.800 -0.027 0.000 1.195 131 D HN -0.164 nan 8.370 nan 0.000 0.477 132 P HA 0.128 nan 4.420 nan 0.000 0.321 132 P C -0.475 176.799 177.300 -0.043 0.000 1.304 132 P CA -0.549 62.486 63.100 -0.107 0.000 0.759 132 P CB 0.810 32.409 31.700 -0.168 0.000 1.385 133 Q N 0.252 120.040 119.800 -0.021 0.000 2.349 133 Q HA 0.135 4.475 4.340 0.000 0.000 0.287 133 Q C -0.504 175.564 176.000 0.114 0.000 1.044 133 Q CA 0.032 55.838 55.803 0.004 0.000 0.918 133 Q CB -0.088 28.645 28.738 -0.009 0.000 1.242 133 Q HN 0.283 nan 8.270 nan 0.000 0.405 134 I N 1.060 121.638 120.570 0.014 0.000 2.707 134 I HA 0.626 4.796 4.170 0.000 0.000 0.309 134 I C -2.534 173.479 176.117 -0.174 0.000 1.001 134 I CA -2.827 58.438 61.300 -0.059 0.000 1.129 134 I CB 0.871 38.785 38.000 -0.144 0.000 1.308 134 I HN 0.501 nan 8.210 nan 0.000 0.466 135 P HA 0.416 nan 4.420 nan 0.000 0.279 135 P C -1.340 175.657 177.300 -0.506 0.000 1.276 135 P CA -0.155 62.602 63.100 -0.570 0.000 0.801 135 P CB 0.490 31.587 31.700 -1.005 0.000 1.127 136 H N -2.027 116.946 119.070 -0.162 0.000 3.068 136 H HA 0.463 5.019 4.556 0.000 0.000 0.342 136 H C -1.298 174.286 175.328 0.427 0.000 1.284 136 H CA -0.850 55.292 56.048 0.157 0.000 1.181 136 H CB 0.293 30.107 29.762 0.086 0.000 1.898 136 H HN 0.144 nan 8.280 nan 0.000 0.540 137 I N 1.203 122.094 120.570 0.536 0.000 2.428 137 I HA 0.551 4.721 4.170 0.000 0.000 0.296 137 I C 0.626 176.865 176.117 0.203 0.000 0.985 137 I CA -0.341 61.067 61.300 0.181 0.000 1.260 137 I CB 1.767 39.807 38.000 0.066 0.000 1.389 137 I HN 0.758 nan 8.210 nan 0.000 0.484 138 G N 5.651 114.497 108.800 0.078 0.000 2.659 138 G HA2 0.708 4.668 3.960 0.000 0.000 0.296 138 G HA3 0.708 4.668 3.960 0.000 0.000 0.296 138 G C -1.245 173.686 174.900 0.051 0.000 1.369 138 G CA -0.525 44.649 45.100 0.124 0.000 0.937 138 G HN 0.450 nan 8.290 nan 0.000 0.485 139 I N 1.675 122.291 120.570 0.077 0.000 2.339 139 I HA 0.280 4.450 4.170 0.000 0.000 0.290 139 I C -1.040 175.132 176.117 0.091 0.000 0.994 139 I CA -0.743 60.609 61.300 0.086 0.000 1.191 139 I CB 1.846 39.901 38.000 0.092 0.000 1.343 139 I HN 0.242 nan 8.210 nan 0.000 0.458 140 D N 6.570 127.041 120.400 0.119 0.000 2.278 140 D HA 0.421 5.061 4.640 0.000 0.000 0.245 140 D C -0.640 175.687 176.300 0.044 0.000 1.052 140 D CA -0.213 53.858 54.000 0.118 0.000 0.834 140 D CB 2.791 43.745 40.800 0.255 0.000 1.194 140 D HN 0.025 nan 8.370 nan 0.000 0.481 141 V N 3.646 123.500 119.914 -0.100 0.000 2.380 141 V HA 0.211 4.331 4.120 0.000 0.000 0.286 141 V C 0.320 176.140 176.094 -0.456 0.000 1.015 141 V CA -0.805 61.357 62.300 -0.230 0.000 0.834 141 V CB 0.996 32.750 31.823 -0.116 0.000 1.009 141 V HN 0.534 nan 8.190 nan 0.000 0.428 142 N N 1.875 119.987 118.700 -0.980 0.000 2.857 142 N HA -0.184 4.556 4.740 0.000 0.000 0.242 142 N C 0.266 175.326 175.510 -0.750 0.000 0.983 142 N CA 1.743 54.164 53.050 -1.049 0.000 0.934 142 N CB -0.774 37.456 38.487 -0.428 0.000 1.115 142 N HN 1.069 nan 8.380 nan 0.000 0.593 143 S N -3.015 112.342 115.700 -0.571 0.000 2.643 143 S HA 0.565 5.036 4.470 0.000 0.000 0.270 143 S C 0.265 174.804 174.600 -0.102 0.000 1.166 143 S CA -0.344 57.623 58.200 -0.388 0.000 0.815 143 S CB 1.746 64.683 63.200 -0.438 0.000 1.139 143 S HN -0.171 nan 8.310 nan 0.000 0.472 144 V N 0.847 120.607 119.914 -0.257 0.000 3.649 144 V HA 0.328 4.448 4.120 0.000 0.000 0.275 144 V C 0.122 176.138 176.094 -0.129 0.000 1.281 144 V CA 0.300 62.565 62.300 -0.058 0.000 1.143 144 V CB -0.671 31.096 31.823 -0.092 0.000 0.892 144 V HN 0.664 nan 8.190 nan 0.000 0.441 145 I N 1.259 121.679 120.570 -0.251 0.000 2.256 145 I HA 0.158 4.328 4.170 0.000 0.000 0.294 145 I C 0.650 176.760 176.117 -0.011 0.000 1.127 145 I CA 0.044 61.275 61.300 -0.115 0.000 1.247 145 I CB 0.329 38.233 38.000 -0.160 0.000 1.460 145 I HN 0.121 nan 8.210 nan 0.000 0.511 146 S N 3.188 118.932 115.700 0.074 0.000 2.554 146 S HA -0.066 4.404 4.470 0.000 0.000 0.290 146 S C 1.634 176.253 174.600 0.031 0.000 1.309 146 S CA 0.199 58.439 58.200 0.067 0.000 1.047 146 S CB 0.787 64.044 63.200 0.096 0.000 0.828 146 S HN 0.802 nan 8.310 nan 0.000 0.509 147 T N -0.546 114.024 114.554 0.027 0.000 2.937 147 T HA 0.136 4.486 4.350 0.000 0.000 0.260 147 T C 0.429 175.144 174.700 0.026 0.000 1.051 147 T CA 0.574 62.685 62.100 0.018 0.000 1.141 147 T CB -0.023 68.856 68.868 0.018 0.000 0.879 147 T HN 0.397 nan 8.240 nan 0.000 0.459 148 K N 0.002 120.425 120.400 0.038 0.000 2.469 148 K HA 0.683 5.003 4.320 0.000 0.000 0.254 148 K C -1.536 175.090 176.600 0.045 0.000 0.939 148 K CA -0.429 55.882 56.287 0.040 0.000 0.812 148 K CB 2.580 35.112 32.500 0.053 0.000 1.301 148 K HN 0.046 nan 8.250 nan 0.000 0.433 149 T N 1.392 115.966 114.554 0.033 0.000 2.933 149 T HA 0.609 4.959 4.350 0.000 0.000 0.305 149 T C -1.991 172.751 174.700 0.071 0.000 1.092 149 T CA -0.573 61.544 62.100 0.029 0.000 1.008 149 T CB 1.431 70.232 68.868 -0.112 0.000 1.102 149 T HN 0.300 nan 8.240 nan 0.000 0.469 150 V N 6.046 126.048 119.914 0.147 0.000 2.733 150 V HA 0.749 4.869 4.120 0.000 0.000 0.306 150 V C -2.574 173.681 176.094 0.268 0.000 1.084 150 V CA -2.295 60.118 62.300 0.190 0.000 0.905 150 V CB 2.650 34.603 31.823 0.216 0.000 1.010 150 V HN 0.690 nan 8.190 nan 0.000 0.424 151 P HA 0.482 nan 4.420 nan 0.000 0.279 151 P C -1.454 175.943 177.300 0.160 0.000 1.252 151 P CA -0.171 63.032 63.100 0.172 0.000 0.811 151 P CB 1.218 32.979 31.700 0.102 0.000 1.035 152 F N -2.695 117.183 119.950 -0.120 0.000 2.641 152 F HA 0.526 5.053 4.527 0.000 0.000 0.308 152 F C -1.164 174.531 175.800 -0.175 0.000 1.105 152 F CA -0.908 56.771 58.000 -0.534 0.000 0.964 152 F CB 0.713 39.101 39.000 -1.020 0.000 1.294 152 F HN 0.007 nan 8.300 nan 0.000 0.442 153 T N 4.591 119.193 114.554 0.081 0.000 2.728 153 T HA 0.428 4.778 4.350 0.000 0.000 0.296 153 T C -0.392 174.327 174.700 0.032 0.000 0.940 153 T CA -0.287 61.839 62.100 0.043 0.000 1.013 153 T CB 0.778 69.717 68.868 0.119 0.000 0.912 153 T HN 0.719 nan 8.240 nan 0.000 0.484 154 L N 3.465 124.654 121.223 -0.056 0.000 2.456 154 L HA 0.293 4.633 4.340 0.000 0.000 0.272 154 L C 0.221 176.868 176.870 -0.371 0.000 1.189 154 L CA -0.052 54.716 54.840 -0.120 0.000 0.846 154 L CB 0.561 42.665 42.059 0.074 0.000 1.111 154 L HN 0.513 nan 8.230 nan 0.000 0.475 155 D N 3.332 123.335 120.400 -0.662 0.000 2.479 155 D HA 0.093 4.733 4.640 0.000 0.000 0.218 155 D C -0.255 175.952 176.300 -0.155 0.000 1.131 155 D CA -0.264 53.490 54.000 -0.410 0.000 0.916 155 D CB -0.147 40.380 40.800 -0.454 0.000 1.022 155 D HN 0.453 nan 8.370 nan 0.000 0.515 156 N N 2.899 121.544 118.700 -0.091 0.000 2.315 156 N HA 0.021 4.761 4.740 0.000 0.000 0.270 156 N C 1.421 176.919 175.510 -0.020 0.000 1.329 156 N CA 1.616 54.646 53.050 -0.034 0.000 0.860 156 N CB 0.411 38.877 38.487 -0.036 0.000 1.095 156 N HN 0.755 nan 8.380 nan 0.000 0.487 157 G N 1.846 110.650 108.800 0.007 0.000 2.245 157 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 157 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 157 G C 0.661 175.576 174.900 0.025 0.000 0.985 157 G CA 0.638 45.745 45.100 0.011 0.000 0.625 157 G HN 0.902 nan 8.290 nan 0.000 0.536 158 G N -0.561 108.252 108.800 0.021 0.000 2.611 158 G HA2 0.531 4.491 3.960 0.000 0.000 0.273 158 G HA3 0.531 4.491 3.960 0.000 0.000 0.273 158 G C 0.170 175.102 174.900 0.053 0.000 1.305 158 G CA -0.313 44.806 45.100 0.032 0.000 1.010 158 G HN 0.681 nan 8.290 nan 0.000 0.509 159 I N 0.488 121.086 120.570 0.046 0.000 2.392 159 I HA 0.507 4.677 4.170 0.000 0.000 0.295 159 I C 0.432 176.511 176.117 -0.063 0.000 0.985 159 I CA -0.605 60.685 61.300 -0.017 0.000 1.221 159 I CB 1.815 39.803 38.000 -0.019 0.000 1.366 159 I HN 0.487 nan 8.210 nan 0.000 0.467 160 A N 6.043 128.640 122.820 -0.372 0.000 2.342 160 A HA 0.645 4.966 4.320 0.000 0.000 0.323 160 A C -0.863 176.316 177.584 -0.675 0.000 1.125 160 A CA -0.757 50.856 52.037 -0.707 0.000 0.785 160 A CB 0.886 19.013 19.000 -1.455 0.000 1.221 160 A HN 0.701 nan 8.150 nan 0.000 0.463 161 N N 1.119 119.486 118.700 -0.556 0.000 2.417 161 N HA 0.503 5.243 4.740 0.000 0.000 0.274 161 N C -1.161 174.070 175.510 -0.466 0.000 0.987 161 N CA -0.170 52.636 53.050 -0.407 0.000 0.912 161 N CB 1.979 40.318 38.487 -0.247 0.000 1.177 161 N HN 0.324 nan 8.380 nan 0.000 0.490 162 V N 1.892 121.480 119.914 -0.543 0.000 2.628 162 V HA 0.520 4.640 4.120 0.000 0.000 0.306 162 V C -0.082 175.768 176.094 -0.405 0.000 1.045 162 V CA -0.758 61.215 62.300 -0.546 0.000 0.905 162 V CB 2.267 33.534 31.823 -0.927 0.000 0.997 162 V HN 0.281 nan 8.190 nan 0.000 0.436 163 V N 5.805 125.585 119.914 -0.224 0.000 2.482 163 V HA 0.528 4.648 4.120 0.000 0.000 0.295 163 V C -0.523 175.513 176.094 -0.097 0.000 1.026 163 V CA -0.283 61.934 62.300 -0.138 0.000 0.856 163 V CB 1.710 33.471 31.823 -0.104 0.000 1.001 163 V HN 0.687 nan 8.190 nan 0.000 0.424 164 I N 4.667 125.195 120.570 -0.071 0.000 2.406 164 I HA 0.571 4.741 4.170 0.000 0.000 0.290 164 I C -0.274 175.751 176.117 -0.152 0.000 0.999 164 I CA -0.545 60.723 61.300 -0.053 0.000 1.124 164 I CB 1.895 39.932 38.000 0.062 0.000 1.289 164 I HN 0.487 nan 8.210 nan 0.000 0.441 165 K N 5.449 125.616 120.400 -0.389 0.000 2.427 165 K HA 0.438 4.758 4.320 0.000 0.000 0.252 165 K C -1.939 174.309 176.600 -0.587 0.000 0.931 165 K CA -0.705 55.242 56.287 -0.566 0.000 0.793 165 K CB 2.180 34.237 32.500 -0.738 0.000 1.211 165 K HN 0.472 nan 8.250 nan 0.000 0.426 166 Y N 2.777 122.612 120.300 -0.774 0.000 2.331 166 Y HA 0.287 4.838 4.550 0.000 0.000 0.334 166 Y C -1.232 174.483 175.900 -0.308 0.000 0.960 166 Y CA -1.031 56.704 58.100 -0.607 0.000 1.130 166 Y CB 1.418 39.222 38.460 -1.092 0.000 1.164 166 Y HN 0.559 nan 8.280 nan 0.000 0.458 167 D N 4.879 124.834 120.400 -0.741 0.000 2.443 167 D HA 0.355 4.995 4.640 0.000 0.000 0.221 167 D C 0.736 176.601 176.300 -0.725 0.000 1.097 167 D CA 0.286 53.979 54.000 -0.512 0.000 0.865 167 D CB 1.539 42.196 40.800 -0.239 0.000 1.034 167 D HN 0.792 nan 8.370 nan 0.000 0.511 168 A N 2.879 125.408 122.820 -0.484 0.000 1.978 168 A HA -0.197 4.123 4.320 0.000 0.000 0.220 168 A C 2.082 179.583 177.584 -0.138 0.000 1.170 168 A CA 2.073 53.976 52.037 -0.223 0.000 0.636 168 A CB -0.443 18.590 19.000 0.054 0.000 0.810 168 A HN 0.594 nan 8.150 nan 0.000 0.448 169 S N -0.850 114.774 115.700 -0.127 0.000 2.453 169 S HA -0.103 4.367 4.470 0.000 0.000 0.231 169 S C 1.599 176.144 174.600 -0.092 0.000 1.005 169 S CA 1.722 59.874 58.200 -0.080 0.000 0.949 169 S CB -0.785 62.377 63.200 -0.064 0.000 0.774 169 S HN 0.829 nan 8.310 nan 0.000 0.510 170 T N -2.242 112.226 114.554 -0.143 0.000 3.010 170 T HA 0.383 4.733 4.350 0.000 0.000 0.257 170 T C 0.525 175.155 174.700 -0.117 0.000 1.020 170 T CA -0.071 61.958 62.100 -0.119 0.000 0.938 170 T CB -0.393 68.399 68.868 -0.128 0.000 1.049 170 T HN 0.384 nan 8.240 nan 0.000 0.522 171 K N 0.524 120.809 120.400 -0.191 0.000 3.349 171 K HA -0.133 4.188 4.320 0.000 0.000 0.310 171 K C -0.383 176.202 176.600 -0.026 0.000 1.267 171 K CA 0.628 56.864 56.287 -0.085 0.000 0.920 171 K CB -1.969 30.566 32.500 0.058 0.000 1.240 171 K HN 0.554 nan 8.250 nan 0.000 0.453 172 I N 1.800 122.284 120.570 -0.144 0.000 2.416 172 I HA 0.085 4.255 4.170 0.000 0.000 0.288 172 I C 0.146 176.342 176.117 0.131 0.000 1.051 172 I CA -0.682 60.615 61.300 -0.005 0.000 1.375 172 I CB 0.576 38.529 38.000 -0.078 0.000 1.407 172 I HN 0.004 nan 8.210 nan 0.000 0.516 173 L N 8.832 130.218 121.223 0.273 0.000 2.280 173 L HA 0.414 4.754 4.340 0.000 0.000 0.287 173 L C -0.666 176.372 176.870 0.281 0.000 1.023 173 L CA -0.006 55.031 54.840 0.328 0.000 0.819 173 L CB 0.510 42.764 42.059 0.325 0.000 1.212 173 L HN 0.589 nan 8.230 nan 0.000 0.420 174 H N 3.137 122.236 119.070 0.048 0.000 2.529 174 H HA 0.731 5.287 4.556 0.000 0.000 0.348 174 H C -1.001 174.354 175.328 0.045 0.000 1.079 174 H CA -1.270 54.800 56.048 0.036 0.000 1.198 174 H CB 1.703 31.465 29.762 0.000 0.000 1.521 174 H HN 0.463 nan 8.280 nan 0.000 0.514 175 V N 3.414 123.399 119.914 0.118 0.000 2.604 175 V HA 0.660 4.780 4.120 0.000 0.000 0.305 175 V C -1.225 174.918 176.094 0.081 0.000 1.043 175 V CA -0.635 61.709 62.300 0.074 0.000 0.888 175 V CB 1.636 33.525 31.823 0.111 0.000 0.995 175 V HN 0.702 nan 8.190 nan 0.000 0.429 176 V N 6.986 126.921 119.914 0.035 0.000 2.540 176 V HA 0.578 4.699 4.120 0.000 0.000 0.302 176 V C -0.491 175.585 176.094 -0.030 0.000 1.035 176 V CA -0.571 61.740 62.300 0.018 0.000 0.873 176 V CB 1.450 33.266 31.823 -0.012 0.000 0.992 176 V HN 0.907 nan 8.190 nan 0.000 0.428 177 L N 6.252 127.466 121.223 -0.015 0.000 2.341 177 L HA 0.866 5.206 4.340 0.000 0.000 0.278 177 L C -0.811 175.933 176.870 -0.210 0.000 1.005 177 L CA -0.043 54.705 54.840 -0.153 0.000 0.818 177 L CB 1.872 43.858 42.059 -0.122 0.000 1.259 177 L HN 0.461 nan 8.230 nan 0.000 0.418 178 V N 5.110 124.770 119.914 -0.424 0.000 2.686 178 V HA 0.452 4.572 4.120 0.000 0.000 0.306 178 V C -1.110 174.683 176.094 -0.501 0.000 1.065 178 V CA -0.381 61.716 62.300 -0.339 0.000 0.894 178 V CB 1.837 33.544 31.823 -0.193 0.000 1.004 178 V HN 0.503 nan 8.190 nan 0.000 0.424 179 F N 6.105 126.052 119.950 -0.005 0.000 2.307 179 F HA 0.423 4.950 4.527 0.000 0.000 0.369 179 F C -1.127 174.659 175.800 -0.022 0.000 1.076 179 F CA -2.387 55.600 58.000 -0.022 0.000 1.149 179 F CB 1.446 40.479 39.000 0.056 0.000 1.410 179 F HN 0.351 nan 8.300 nan 0.000 0.481 180 P HA -0.214 nan 4.420 nan 0.000 0.217 180 P C 1.388 178.725 177.300 0.061 0.000 1.151 180 P CA 1.503 64.627 63.100 0.040 0.000 0.849 180 P CB 0.313 32.014 31.700 0.003 0.000 0.787 181 S N -0.462 115.287 115.700 0.081 0.000 2.423 181 S HA -0.012 4.458 4.470 0.000 0.000 0.231 181 S C 1.936 176.574 174.600 0.062 0.000 1.014 181 S CA 0.919 59.154 58.200 0.059 0.000 0.965 181 S CB -0.592 62.637 63.200 0.048 0.000 0.785 181 S HN 0.187 nan 8.310 nan 0.000 0.495 182 L N -0.339 120.945 121.223 0.101 0.000 2.515 182 L HA 0.303 4.643 4.340 0.000 0.000 0.223 182 L C 1.659 178.580 176.870 0.085 0.000 1.079 182 L CA 0.405 55.300 54.840 0.091 0.000 0.857 182 L CB -0.349 41.780 42.059 0.116 0.000 1.050 182 L HN 0.436 nan 8.230 nan 0.000 0.476 183 G N 1.532 110.385 108.800 0.090 0.000 2.147 183 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 183 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 183 G C 0.355 175.275 174.900 0.033 0.000 1.005 183 G CA 0.453 45.580 45.100 0.046 0.000 0.713 183 G HN 0.397 nan 8.290 nan 0.000 0.515 184 T N -1.009 113.601 114.554 0.093 0.000 2.845 184 T HA 0.729 5.079 4.350 0.000 0.000 0.288 184 T C 0.154 174.792 174.700 -0.104 0.000 0.980 184 T CA -0.687 61.419 62.100 0.010 0.000 1.071 184 T CB 2.236 71.220 68.868 0.193 0.000 0.941 184 T HN 0.554 nan 8.240 nan 0.000 0.487 185 I N 2.586 122.963 120.570 -0.322 0.000 2.436 185 I HA 0.420 4.590 4.170 0.000 0.000 0.289 185 I C -1.227 174.607 176.117 -0.472 0.000 1.010 185 I CA -1.181 59.955 61.300 -0.273 0.000 1.098 185 I CB 1.620 39.532 38.000 -0.146 0.000 1.266 185 I HN 0.637 nan 8.210 nan 0.000 0.434 186 Y N 3.117 123.432 120.300 0.025 0.000 2.376 186 Y HA 0.586 5.136 4.550 0.000 0.000 0.340 186 Y C 0.272 176.197 175.900 0.043 0.000 0.965 186 Y CA -0.744 57.398 58.100 0.070 0.000 1.078 186 Y CB 2.371 40.900 38.460 0.116 0.000 1.193 186 Y HN 0.404 nan 8.280 nan 0.000 0.452 187 T N 4.815 119.484 114.554 0.193 0.000 2.893 187 T HA 0.771 5.121 4.350 0.000 0.000 0.293 187 T C -1.556 173.229 174.700 0.141 0.000 1.027 187 T CA -0.527 61.653 62.100 0.134 0.000 0.988 187 T CB 0.819 69.736 68.868 0.081 0.000 1.043 187 T HN 0.670 nan 8.240 nan 0.000 0.461 188 I N 2.671 123.319 120.570 0.129 0.000 2.841 188 I HA 0.775 4.945 4.170 0.000 0.000 0.298 188 I C -1.728 174.462 176.117 0.121 0.000 1.304 188 I CA -0.648 60.723 61.300 0.119 0.000 1.019 188 I CB 1.889 39.962 38.000 0.122 0.000 1.282 188 I HN 0.894 nan 8.210 nan 0.000 0.432 189 A N 4.296 127.179 122.820 0.105 0.000 2.604 189 A HA 0.781 5.101 4.320 0.000 0.000 0.295 189 A C -1.996 175.642 177.584 0.089 0.000 1.067 189 A CA -0.383 51.722 52.037 0.114 0.000 0.683 189 A CB 1.979 21.034 19.000 0.092 0.000 1.281 189 A HN 0.677 nan 8.150 nan 0.000 0.407 190 D N -0.221 120.240 120.400 0.102 0.000 2.622 190 D HA 0.475 5.115 4.640 0.000 0.000 0.255 190 D C -1.345 175.014 176.300 0.098 0.000 1.246 190 D CA -0.320 53.729 54.000 0.083 0.000 0.795 190 D CB 1.329 42.177 40.800 0.080 0.000 1.369 190 D HN 0.470 nan 8.370 nan 0.000 0.425 191 I N 1.571 122.186 120.570 0.075 0.000 2.325 191 I HA 0.367 4.537 4.170 0.000 0.000 0.291 191 I C -0.422 175.758 176.117 0.106 0.000 1.019 191 I CA -0.614 60.736 61.300 0.084 0.000 1.302 191 I CB 1.212 39.239 38.000 0.045 0.000 1.401 191 I HN 0.047 nan 8.210 nan 0.000 0.485 192 V N 5.386 125.407 119.914 0.178 0.000 2.577 192 V HA 0.228 4.348 4.120 0.000 0.000 0.303 192 V C -0.396 175.806 176.094 0.180 0.000 1.042 192 V CA -0.685 61.706 62.300 0.152 0.000 0.872 192 V CB 2.128 34.036 31.823 0.141 0.000 0.998 192 V HN 0.601 nan 8.190 nan 0.000 0.423 193 D N 4.252 124.699 120.400 0.079 0.000 2.479 193 D HA 0.309 4.949 4.640 0.000 0.000 0.218 193 D C 1.125 177.411 176.300 -0.024 0.000 1.131 193 D CA -0.113 53.917 54.000 0.049 0.000 0.916 193 D CB 1.175 41.972 40.800 -0.005 0.000 1.022 193 D HN 0.474 nan 8.370 nan 0.000 0.515 194 L N 2.772 123.975 121.223 -0.033 0.000 2.079 194 L HA -0.164 4.177 4.340 0.000 0.000 0.210 194 L C 2.399 179.157 176.870 -0.186 0.000 1.081 194 L CA 0.993 55.778 54.840 -0.092 0.000 0.752 194 L CB -0.222 41.773 42.059 -0.108 0.000 0.896 194 L HN 0.312 nan 8.230 nan 0.000 0.433 195 K N -0.101 120.083 120.400 -0.359 0.000 2.362 195 K HA -0.221 4.099 4.320 0.000 0.000 0.200 195 K C 2.078 178.330 176.600 -0.581 0.000 1.046 195 K CA 1.052 56.822 56.287 -0.861 0.000 0.952 195 K CB 0.196 32.243 32.500 -0.754 0.000 0.753 195 K HN 0.144 nan 8.250 nan 0.000 0.466 196 Q N -0.366 119.268 119.800 -0.277 0.000 2.302 196 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 196 Q C 1.641 177.589 176.000 -0.087 0.000 0.936 196 Q CA 0.819 56.525 55.803 -0.161 0.000 0.886 196 Q CB 0.766 29.443 28.738 -0.101 0.000 0.986 196 Q HN 0.294 nan 8.270 nan 0.000 0.487 197 V N -3.254 116.622 119.914 -0.064 0.000 3.570 197 V HA 0.399 4.519 4.120 0.000 0.000 0.257 197 V C 0.392 176.524 176.094 0.062 0.000 1.272 197 V CA 0.014 62.308 62.300 -0.011 0.000 1.079 197 V CB 0.223 32.028 31.823 -0.031 0.000 0.829 197 V HN 0.029 nan 8.190 nan 0.000 0.454 198 L N 1.753 123.045 121.223 0.114 0.000 2.323 198 L HA 0.646 4.986 4.340 0.000 0.000 0.265 198 L C -2.571 174.597 176.870 0.497 0.000 1.012 198 L CA -2.142 52.844 54.840 0.243 0.000 0.820 198 L CB 2.523 44.718 42.059 0.226 0.000 1.334 198 L HN -0.020 nan 8.230 nan 0.000 0.427 199 P HA 0.154 nan 4.420 nan 0.000 0.279 199 P C -0.119 177.204 177.300 0.037 0.000 1.252 199 P CA -0.385 62.896 63.100 0.301 0.000 0.811 199 P CB 1.091 32.856 31.700 0.108 0.000 1.035 200 E N 0.136 119.903 120.200 -0.721 0.000 2.136 200 E HA -0.134 4.216 4.350 0.000 0.000 0.208 200 E C 0.223 176.563 176.600 -0.433 0.000 1.035 200 E CA 1.487 57.178 56.400 -1.180 0.000 0.838 200 E CB -0.177 28.930 29.700 -0.988 0.000 0.748 200 E HN 0.418 nan 8.360 nan 0.000 0.459 201 S N -0.080 115.481 115.700 -0.230 0.000 2.472 201 S HA 0.438 4.908 4.470 0.000 0.000 0.303 201 S C -0.226 174.347 174.600 -0.046 0.000 1.099 201 S CA -0.807 57.330 58.200 -0.104 0.000 1.077 201 S CB 1.992 65.136 63.200 -0.095 0.000 1.031 201 S HN 0.198 nan 8.310 nan 0.000 0.487 202 V N 1.091 120.991 119.914 -0.024 0.000 3.156 202 V HA 0.681 4.801 4.120 0.000 0.000 0.310 202 V C -1.075 174.979 176.094 -0.067 0.000 1.234 202 V CA -1.175 61.105 62.300 -0.032 0.000 1.065 202 V CB 1.809 33.624 31.823 -0.015 0.000 1.088 202 V HN 0.795 nan 8.190 nan 0.000 0.451 203 N N -0.299 118.328 118.700 -0.122 0.000 2.321 203 N HA 0.758 5.498 4.740 0.000 0.000 0.299 203 N C -1.030 174.275 175.510 -0.342 0.000 1.048 203 N CA -0.689 52.259 53.050 -0.170 0.000 0.836 203 N CB 2.366 40.753 38.487 -0.167 0.000 1.269 203 N HN 0.909 nan 8.380 nan 0.000 0.486 204 V N -0.797 118.920 119.914 -0.328 0.000 2.715 204 V HA 1.049 5.169 4.120 0.000 0.000 0.310 204 V C 0.414 176.228 176.094 -0.468 0.000 1.054 204 V CA -0.357 61.625 62.300 -0.530 0.000 0.928 204 V CB 1.033 32.621 31.823 -0.392 0.000 1.007 204 V HN 0.819 nan 8.190 nan 0.000 0.437 205 G N 2.061 110.287 108.800 -0.956 0.000 2.364 205 G HA2 0.607 4.567 3.960 0.000 0.000 0.286 205 G HA3 0.607 4.567 3.960 0.000 0.000 0.286 205 G C -2.000 172.327 174.900 -0.954 0.000 1.241 205 G CA -0.662 43.992 45.100 -0.742 0.000 0.887 205 G HN 0.705 nan 8.290 nan 0.000 0.484 206 F N -0.148 119.681 119.950 -0.202 0.000 2.593 206 F HA 0.874 5.401 4.527 0.000 0.000 0.320 206 F C 0.454 176.316 175.800 0.103 0.000 1.060 206 F CA -0.816 57.150 58.000 -0.057 0.000 0.940 206 F CB 2.605 41.414 39.000 -0.317 0.000 1.268 206 F HN 0.557 nan 8.300 nan 0.000 0.475 207 S N 0.607 116.402 115.700 0.159 0.000 2.537 207 S HA 0.923 5.393 4.470 0.000 0.000 0.270 207 S C -1.511 173.050 174.600 -0.065 0.000 1.142 207 S CA -0.240 57.939 58.200 -0.034 0.000 0.870 207 S CB 1.476 64.491 63.200 -0.308 0.000 1.112 207 S HN 1.134 nan 8.310 nan 0.000 0.466 208 A N 1.695 124.457 122.820 -0.095 0.000 2.602 208 A HA 1.030 5.350 4.320 0.000 0.000 0.290 208 A C -1.027 176.453 177.584 -0.173 0.000 1.114 208 A CA -0.209 51.700 52.037 -0.214 0.000 0.683 208 A CB 1.226 20.012 19.000 -0.357 0.000 1.281 208 A HN 1.855 nan 8.150 nan 0.000 0.416 209 A N -0.166 122.504 122.820 -0.249 0.000 2.604 209 A HA 0.884 5.204 4.320 0.000 0.000 0.295 209 A C -0.271 177.306 177.584 -0.013 0.000 1.067 209 A CA 0.195 52.178 52.037 -0.090 0.000 0.683 209 A CB 0.949 19.924 19.000 -0.041 0.000 1.281 209 A HN 2.113 nan 8.150 nan 0.000 0.407 210 T N -0.976 113.619 114.554 0.069 0.000 2.938 210 T HA 0.724 5.074 4.350 0.000 0.000 0.285 210 T C 0.793 175.523 174.700 0.051 0.000 1.028 210 T CA -0.129 62.066 62.100 0.159 0.000 1.005 210 T CB 1.041 70.042 68.868 0.221 0.000 1.157 210 T HN 2.016 nan 8.240 nan 0.000 0.550 211 G N 0.633 109.484 108.800 0.086 0.000 2.115 211 G HA2 0.173 4.133 3.960 0.000 0.000 0.244 211 G HA3 0.173 4.133 3.960 0.000 0.000 0.244 211 G C -0.207 174.658 174.900 -0.058 0.000 1.105 211 G CA 0.004 45.111 45.100 0.012 0.000 0.893 211 G HN 0.939 nan 8.290 nan 0.000 0.443 212 D N 2.594 122.894 120.400 -0.167 0.000 2.345 212 D HA 0.269 4.909 4.640 0.000 0.000 0.247 212 D C -0.875 175.272 176.300 -0.255 0.000 1.108 212 D CA -1.555 52.310 54.000 -0.224 0.000 0.894 212 D CB 1.288 41.976 40.800 -0.186 0.000 1.203 212 D HN 0.079 nan 8.370 nan 0.000 0.430 213 P HA -0.204 nan 4.420 nan 0.000 0.215 213 P C 1.179 178.415 177.300 -0.107 0.000 1.157 213 P CA 1.592 64.365 63.100 -0.546 0.000 0.874 213 P CB -0.058 31.313 31.700 -0.549 0.000 0.790 214 S N -1.162 114.484 115.700 -0.092 0.000 2.488 214 S HA -0.113 4.357 4.470 0.000 0.000 0.246 214 S C 2.101 176.715 174.600 0.024 0.000 0.992 214 S CA 1.377 59.566 58.200 -0.019 0.000 0.963 214 S CB -1.739 61.444 63.200 -0.027 0.000 0.754 214 S HN 0.248 nan 8.310 nan 0.000 0.519 215 G N 1.003 109.824 108.800 0.035 0.000 2.623 215 G HA2 0.089 4.050 3.960 0.000 0.000 0.214 215 G HA3 0.089 4.050 3.960 0.000 0.000 0.214 215 G C 0.374 175.367 174.900 0.154 0.000 1.138 215 G CA -0.152 44.995 45.100 0.079 0.000 0.794 215 G HN 0.588 nan 8.290 nan 0.000 0.535 216 K N -0.314 120.220 120.400 0.223 0.000 3.257 216 K HA -0.141 4.179 4.320 0.000 0.000 0.270 216 K C -0.786 175.891 176.600 0.129 0.000 0.984 216 K CA 0.626 57.045 56.287 0.221 0.000 0.739 216 K CB -1.052 31.518 32.500 0.117 0.000 1.351 216 K HN 0.344 nan 8.250 nan 0.000 0.463 217 Q N 0.106 120.009 119.800 0.171 0.000 2.296 217 Q HA 0.180 4.520 4.340 0.000 0.000 0.254 217 Q C 0.106 176.019 176.000 -0.144 0.000 0.936 217 Q CA -0.433 55.347 55.803 -0.039 0.000 0.834 217 Q CB 1.530 30.264 28.738 -0.008 0.000 1.340 217 Q HN 0.229 nan 8.270 nan 0.000 0.428 218 R N 0.741 120.919 120.500 -0.536 0.000 2.310 218 R HA 0.092 4.432 4.340 0.000 0.000 0.202 218 R C 0.672 176.715 176.300 -0.428 0.000 0.933 218 R CA 0.302 55.927 56.100 -0.793 0.000 1.054 218 R CB 0.498 30.178 30.300 -1.033 0.000 0.985 218 R HN 0.336 nan 8.270 nan 0.000 0.489 219 N N 0.760 119.249 118.700 -0.352 0.000 2.373 219 N HA 0.037 4.777 4.740 0.000 0.000 0.181 219 N C 0.077 175.633 175.510 0.077 0.000 1.082 219 N CA 0.229 53.087 53.050 -0.319 0.000 0.885 219 N CB 0.529 38.795 38.487 -0.367 0.000 0.977 219 N HN 0.065 nan 8.380 nan 0.000 0.462 220 A N 0.490 123.363 122.820 0.088 0.000 3.030 220 A HA 0.324 4.644 4.320 0.000 0.000 0.273 220 A C 0.471 178.204 177.584 0.249 0.000 1.841 220 A CA 0.246 52.413 52.037 0.217 0.000 1.479 220 A CB -0.647 18.494 19.000 0.234 0.000 1.048 220 A HN 0.081 nan 8.150 nan 0.000 0.612 221 T N 0.042 114.766 114.554 0.284 0.000 2.762 221 T HA 0.663 5.013 4.350 0.000 0.000 0.301 221 T C -1.321 173.490 174.700 0.184 0.000 1.299 221 T CA 0.026 62.285 62.100 0.265 0.000 1.005 221 T CB 1.333 70.384 68.868 0.304 0.000 1.377 221 T HN 0.833 nan 8.240 nan 0.000 0.504 222 E N -0.630 119.622 120.200 0.087 0.000 2.429 222 E HA 0.472 4.822 4.350 0.000 0.000 0.277 222 E C -1.447 175.028 176.600 -0.208 0.000 1.130 222 E CA -1.164 55.188 56.400 -0.081 0.000 0.875 222 E CB 0.424 30.056 29.700 -0.114 0.000 1.443 222 E HN 0.693 nan 8.360 nan 0.000 0.444 223 T N -1.485 112.907 114.554 -0.269 0.000 2.929 223 T HA 0.589 4.939 4.350 0.000 0.000 0.284 223 T C -0.628 173.801 174.700 -0.451 0.000 1.014 223 T CA -0.673 61.291 62.100 -0.227 0.000 1.051 223 T CB 0.807 69.625 68.868 -0.084 0.000 1.028 223 T HN 0.565 nan 8.240 nan 0.000 0.485 224 H N 0.314 119.406 119.070 0.037 0.000 2.607 224 H HA 0.369 4.925 4.556 0.000 0.000 0.248 224 H C -1.092 174.226 175.328 -0.018 0.000 1.355 224 H CA -0.791 55.263 56.048 0.010 0.000 1.524 224 H CB 0.325 30.083 29.762 -0.006 0.000 1.563 224 H HN 0.560 nan 8.280 nan 0.000 0.509 225 D N 2.616 123.068 120.400 0.087 0.000 2.168 225 D HA 0.214 4.854 4.640 0.000 0.000 0.246 225 D C 0.196 176.530 176.300 0.057 0.000 1.050 225 D CA -0.482 53.545 54.000 0.044 0.000 0.857 225 D CB 2.233 43.069 40.800 0.060 0.000 1.169 225 D HN 0.316 nan 8.370 nan 0.000 0.453 226 I N 3.300 123.827 120.570 -0.072 0.000 2.306 226 I HA 0.034 4.204 4.170 0.000 0.000 0.288 226 I C 1.137 177.369 176.117 0.192 0.000 1.036 226 I CA -0.449 60.801 61.300 -0.082 0.000 1.221 226 I CB 1.194 38.846 38.000 -0.579 0.000 1.385 226 I HN 0.178 nan 8.210 nan 0.000 0.472 227 L N 4.476 125.858 121.223 0.264 0.000 2.007 227 L HA -0.022 4.318 4.340 0.000 0.000 0.205 227 L C 1.274 178.352 176.870 0.346 0.000 1.073 227 L CA 1.422 56.437 54.840 0.290 0.000 0.744 227 L CB -0.727 41.435 42.059 0.171 0.000 0.898 227 L HN 0.745 nan 8.230 nan 0.000 0.435 228 S N -3.348 112.546 115.700 0.324 0.000 2.667 228 S HA 0.610 5.080 4.470 0.000 0.000 0.292 228 S C -1.672 173.267 174.600 0.564 0.000 1.126 228 S CA -0.681 57.681 58.200 0.269 0.000 0.881 228 S CB 2.427 65.730 63.200 0.172 0.000 1.132 228 S HN 0.182 nan 8.310 nan 0.000 0.492 229 W N 1.616 123.121 121.300 0.342 0.000 4.000 229 W HA 0.554 5.214 4.660 0.000 0.000 0.302 229 W C -1.554 175.257 176.519 0.486 0.000 1.206 229 W CA -0.382 57.281 57.345 0.530 0.000 1.286 229 W CB 0.981 30.863 29.460 0.703 0.000 1.234 229 W HN 1.144 nan 8.180 nan 0.000 0.477 230 S N 4.707 120.574 115.700 0.279 0.000 2.566 230 S HA 0.904 5.375 4.470 0.000 0.000 0.298 230 S C -1.492 172.952 174.600 -0.260 0.000 1.083 230 S CA -0.611 57.514 58.200 -0.125 0.000 0.978 230 S CB 2.765 65.940 63.200 -0.042 0.000 1.073 230 S HN 0.667 nan 8.310 nan 0.000 0.491 231 F N 1.145 120.562 119.950 -0.889 0.000 2.631 231 F HA 0.733 5.260 4.527 0.000 0.000 0.308 231 F C -1.253 174.156 175.800 -0.652 0.000 1.097 231 F CA 0.024 57.519 58.000 -0.843 0.000 0.952 231 F CB 2.124 40.189 39.000 -1.558 0.000 1.307 231 F HN 1.046 nan 8.300 nan 0.000 0.450 232 S N 3.180 118.241 115.700 -1.066 0.000 2.563 232 S HA 0.899 5.370 4.470 0.000 0.000 0.279 232 S C -1.526 172.687 174.600 -0.644 0.000 1.155 232 S CA -0.364 57.456 58.200 -0.632 0.000 0.928 232 S CB 1.013 64.013 63.200 -0.334 0.000 1.107 232 S HN 1.393 nan 8.310 nan 0.000 0.462 233 A N 1.793 124.417 122.820 -0.327 0.000 2.498 233 A HA 0.981 5.301 4.320 0.000 0.000 0.298 233 A C -0.421 177.177 177.584 0.022 0.000 1.075 233 A CA -0.642 51.345 52.037 -0.083 0.000 0.714 233 A CB 1.772 20.809 19.000 0.062 0.000 1.299 233 A HN 2.019 nan 8.150 nan 0.000 0.407 234 S N 0.976 116.719 115.700 0.072 0.000 2.677 234 S HA 0.601 5.071 4.470 0.000 0.000 0.283 234 S C -1.074 173.586 174.600 0.101 0.000 1.159 234 S CA -0.434 57.806 58.200 0.068 0.000 1.001 234 S CB 0.939 64.158 63.200 0.032 0.000 1.032 234 S HN 0.795 nan 8.310 nan 0.000 0.487 235 L N 4.866 126.151 121.223 0.102 0.000 2.259 235 L HA 0.411 4.751 4.340 0.000 0.000 0.288 235 L C -1.226 175.695 176.870 0.085 0.000 1.051 235 L CA -2.472 52.437 54.840 0.115 0.000 0.824 235 L CB 1.667 43.798 42.059 0.119 0.000 1.206 235 L HN 0.602 nan 8.230 nan 0.000 0.429 236 P HA -0.138 nan 4.420 nan 0.000 0.223 236 P C 0.783 178.116 177.300 0.055 0.000 1.140 236 P CA 0.474 63.609 63.100 0.058 0.000 0.783 236 P CB 0.068 31.801 31.700 0.054 0.000 0.759 237 G N 0.000 108.840 108.800 0.067 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.135 45.100 0.059 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925