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 2e53_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 0.000 176.628 176.600 0.047 0.000 0.988 1 K CA 0.000 56.312 56.287 0.041 0.000 0.838 1 K CB 0.000 32.527 32.500 0.045 0.000 1.064 2 T N 2.507 117.085 114.554 0.040 0.000 2.930 2 T HA 0.503 4.853 4.350 0.000 0.000 0.313 2 T C -0.407 174.317 174.700 0.039 0.000 1.019 2 T CA -0.397 61.724 62.100 0.035 0.000 1.004 2 T CB 0.180 69.055 68.868 0.011 0.000 0.987 2 T HN 0.690 nan 8.240 nan 0.000 0.456 3 I N 3.445 124.055 120.570 0.067 0.000 2.499 3 I HA 0.717 4.887 4.170 0.000 0.000 0.296 3 I C -0.332 175.811 176.117 0.044 0.000 0.992 3 I CA 0.062 61.417 61.300 0.093 0.000 1.297 3 I CB 0.834 38.934 38.000 0.167 0.000 1.410 3 I HN 0.757 nan 8.210 nan 0.000 0.507 4 S N 6.244 121.961 115.700 0.027 0.000 2.556 4 S HA 0.624 5.094 4.470 0.000 0.000 0.280 4 S C -0.950 173.606 174.600 -0.073 0.000 1.141 4 S CA -0.835 57.295 58.200 -0.116 0.000 0.883 4 S CB 1.270 64.384 63.200 -0.143 0.000 1.103 4 S HN 0.737 nan 8.310 nan 0.000 0.453 5 F N -0.225 119.580 119.950 -0.243 0.000 2.715 5 F HA 0.936 5.463 4.527 0.000 0.000 0.318 5 F C -0.997 174.550 175.800 -0.422 0.000 1.141 5 F CA -0.887 56.889 58.000 -0.373 0.000 0.950 5 F CB 1.128 39.798 39.000 -0.550 0.000 1.374 5 F HN 0.830 nan 8.300 nan 0.000 0.477 6 N N -0.440 118.118 118.700 -0.238 0.000 2.405 6 N HA 0.647 5.387 4.740 0.000 0.000 0.274 6 N C -2.424 172.809 175.510 -0.461 0.000 1.170 6 N CA -0.604 52.293 53.050 -0.256 0.000 0.848 6 N CB 1.824 40.218 38.487 -0.156 0.000 1.629 6 N HN 0.625 nan 8.380 nan 0.000 0.481 7 F N 1.746 121.724 119.950 0.047 0.000 2.828 7 F HA 0.382 4.909 4.527 0.000 0.000 0.355 7 F C 0.670 176.364 175.800 -0.177 0.000 1.200 7 F CA -0.701 57.231 58.000 -0.114 0.000 1.062 7 F CB 1.478 40.333 39.000 -0.243 0.000 1.351 7 F HN 0.513 nan 8.300 nan 0.000 0.504 8 N N 1.246 119.948 118.700 0.004 0.000 2.409 8 N HA 0.169 4.909 4.740 0.000 0.000 0.179 8 N C 0.668 176.139 175.510 -0.064 0.000 1.032 8 N CA 0.830 53.877 53.050 -0.006 0.000 0.898 8 N CB 0.222 38.710 38.487 0.001 0.000 0.971 8 N HN 0.709 nan 8.380 nan 0.000 0.441 9 Q N -0.144 119.559 119.800 -0.161 0.000 2.575 9 Q HA 0.582 4.922 4.340 0.000 0.000 0.290 9 Q C -1.831 173.946 176.000 -0.372 0.000 0.963 9 Q CA -0.806 54.885 55.803 -0.186 0.000 0.783 9 Q CB 0.632 29.362 28.738 -0.013 0.000 1.467 9 Q HN 0.170 nan 8.270 nan 0.000 0.402 10 F N 0.982 121.003 119.950 0.119 0.000 2.388 10 F HA 0.659 5.186 4.527 0.000 0.000 0.358 10 F C 1.111 176.954 175.800 0.072 0.000 1.122 10 F CA -0.029 58.017 58.000 0.076 0.000 1.056 10 F CB 1.245 40.239 39.000 -0.010 0.000 1.155 10 F HN 1.010 nan 8.300 nan 0.000 0.461 11 H N 0.992 120.187 119.070 0.207 0.000 2.481 11 H HA 0.554 5.110 4.556 0.000 0.000 0.339 11 H C -0.022 175.383 175.328 0.129 0.000 1.131 11 H CA -1.182 54.954 56.048 0.146 0.000 1.301 11 H CB 0.886 30.720 29.762 0.121 0.000 1.476 11 H HN 0.627 nan 8.280 nan 0.000 0.529 12 Q N 0.911 120.767 119.800 0.093 0.000 2.286 12 Q HA 0.043 4.384 4.340 0.000 0.000 0.290 12 Q C -0.081 175.957 176.000 0.063 0.000 1.049 12 Q CA 1.340 57.185 55.803 0.069 0.000 0.923 12 Q CB -0.250 28.520 28.738 0.053 0.000 1.183 12 Q HN 0.918 nan 8.270 nan 0.000 0.383 13 N N 1.095 119.826 118.700 0.052 0.000 2.776 13 N HA -0.221 4.519 4.740 0.000 0.000 0.250 13 N C -1.341 174.203 175.510 0.057 0.000 1.112 13 N CA 1.009 54.084 53.050 0.043 0.000 0.733 13 N CB -1.190 37.318 38.487 0.035 0.000 1.097 13 N HN 0.662 nan 8.380 nan 0.000 0.558 14 E N 1.446 121.696 120.200 0.083 0.000 2.614 14 E HA -0.080 4.270 4.350 0.000 0.000 0.245 14 E C 1.316 177.965 176.600 0.081 0.000 1.039 14 E CA 0.570 57.041 56.400 0.119 0.000 0.948 14 E CB 0.311 30.114 29.700 0.171 0.000 0.937 14 E HN 0.490 nan 8.360 nan 0.000 0.498 15 E N 3.583 123.822 120.200 0.065 0.000 2.150 15 E HA -0.251 4.099 4.350 0.000 0.000 0.193 15 E C 0.949 177.543 176.600 -0.011 0.000 0.985 15 E CA 0.612 57.023 56.400 0.018 0.000 0.814 15 E CB -0.056 29.647 29.700 0.006 0.000 0.752 15 E HN 0.516 nan 8.360 nan 0.000 0.466 16 Q N 0.475 120.300 119.800 0.043 0.000 2.364 16 Q HA 0.057 4.397 4.340 0.000 0.000 0.209 16 Q C 0.769 176.736 176.000 -0.056 0.000 0.977 16 Q CA 0.763 56.557 55.803 -0.015 0.000 0.885 16 Q CB -0.026 28.860 28.738 0.247 0.000 0.941 16 Q HN 0.409 nan 8.270 nan 0.000 0.464 17 L N 0.754 121.990 121.223 0.022 0.000 2.330 17 L HA 0.382 4.722 4.340 0.000 0.000 0.271 17 L C 0.157 177.011 176.870 -0.027 0.000 1.013 17 L CA -0.764 54.082 54.840 0.010 0.000 0.816 17 L CB 1.325 43.397 42.059 0.022 0.000 1.287 17 L HN -0.301 nan 8.230 nan 0.000 0.435 18 K N 2.985 123.372 120.400 -0.023 0.000 2.425 18 K HA 0.490 4.810 4.320 0.000 0.000 0.259 18 K C -1.296 175.296 176.600 -0.014 0.000 0.978 18 K CA -0.780 55.489 56.287 -0.030 0.000 0.883 18 K CB 1.967 34.441 32.500 -0.042 0.000 1.110 18 K HN 0.223 nan 8.250 nan 0.000 0.436 19 L N 2.715 123.927 121.223 -0.019 0.000 2.307 19 L HA 0.371 4.711 4.340 0.000 0.000 0.282 19 L C 0.221 177.081 176.870 -0.017 0.000 1.051 19 L CA -0.089 54.737 54.840 -0.022 0.000 0.804 19 L CB 1.269 43.310 42.059 -0.030 0.000 1.197 19 L HN 0.421 nan 8.230 nan 0.000 0.431 20 Q N 3.221 123.013 119.800 -0.012 0.000 2.394 20 Q HA 0.639 4.979 4.340 0.000 0.000 0.273 20 Q C -0.252 175.739 176.000 -0.015 0.000 1.089 20 Q CA -0.957 54.839 55.803 -0.012 0.000 0.812 20 Q CB 2.543 31.278 28.738 -0.005 0.000 1.353 20 Q HN 0.408 nan 8.270 nan 0.000 0.438 21 R N 0.670 121.160 120.500 -0.017 0.000 3.853 21 R HA -0.224 4.116 4.340 0.000 0.000 0.440 21 R C 0.388 176.680 176.300 -0.013 0.000 0.241 21 R CA 1.741 57.831 56.100 -0.017 0.000 1.395 21 R CB -1.535 28.752 30.300 -0.021 0.000 0.984 21 R HN 0.847 nan 8.270 nan 0.000 0.570 22 D N 1.616 122.010 120.400 -0.010 0.000 2.371 22 D HA 0.155 4.795 4.640 0.000 0.000 0.221 22 D C 0.453 176.748 176.300 -0.008 0.000 0.986 22 D CA 1.015 55.013 54.000 -0.003 0.000 0.899 22 D CB -0.286 40.519 40.800 0.009 0.000 0.902 22 D HN 0.562 nan 8.370 nan 0.000 0.530 23 A N 0.874 123.682 122.820 -0.020 0.000 2.548 23 A HA 0.276 4.596 4.320 0.000 0.000 0.247 23 A C 0.460 178.021 177.584 -0.040 0.000 1.067 23 A CA 0.416 52.430 52.037 -0.039 0.000 0.757 23 A CB 0.076 19.046 19.000 -0.050 0.000 0.996 23 A HN 0.072 nan 8.150 nan 0.000 0.504 24 R N 1.193 121.663 120.500 -0.049 0.000 2.668 24 R HA 0.593 4.933 4.340 0.000 0.000 0.272 24 R C -1.371 174.898 176.300 -0.053 0.000 1.019 24 R CA -0.539 55.538 56.100 -0.037 0.000 0.894 24 R CB 1.657 31.949 30.300 -0.014 0.000 1.228 24 R HN 0.707 nan 8.270 nan 0.000 0.460 25 I N 2.585 123.137 120.570 -0.031 0.000 2.321 25 I HA 0.252 4.422 4.170 0.000 0.000 0.291 25 I C 0.380 176.509 176.117 0.019 0.000 0.998 25 I CA -0.389 60.905 61.300 -0.011 0.000 1.227 25 I CB 1.760 39.778 38.000 0.029 0.000 1.368 25 I HN 0.677 nan 8.210 nan 0.000 0.466 26 S N 3.331 119.048 115.700 0.027 0.000 2.614 26 S HA 0.107 4.577 4.470 0.000 0.000 0.265 26 S C 1.281 175.911 174.600 0.049 0.000 1.303 26 S CA -0.200 58.020 58.200 0.034 0.000 1.000 26 S CB 1.430 64.650 63.200 0.033 0.000 0.935 26 S HN 0.740 nan 8.310 nan 0.000 0.551 27 S N 0.960 116.685 115.700 0.041 0.000 2.419 27 S HA -0.186 4.284 4.470 0.000 0.000 0.233 27 S C 1.255 175.885 174.600 0.050 0.000 1.016 27 S CA 0.955 59.181 58.200 0.043 0.000 0.974 27 S CB -0.944 62.276 63.200 0.033 0.000 0.786 27 S HN 0.929 nan 8.310 nan 0.000 0.492 28 N N 0.895 119.626 118.700 0.051 0.000 2.346 28 N HA 0.222 4.962 4.740 0.000 0.000 0.225 28 N C 0.682 176.238 175.510 0.077 0.000 1.144 28 N CA 0.802 53.885 53.050 0.055 0.000 0.837 28 N CB -0.291 38.223 38.487 0.046 0.000 1.069 28 N HN 0.650 nan 8.380 nan 0.000 0.487 29 S N -1.781 113.977 115.700 0.096 0.000 3.018 29 S HA -0.176 4.294 4.470 0.000 0.000 0.274 29 S C 0.158 174.895 174.600 0.229 0.000 1.300 29 S CA 0.911 59.198 58.200 0.145 0.000 1.179 29 S CB -2.518 nan 63.200 nan 0.000 1.427 29 S HN 1.038 nan 8.310 nan 0.000 0.668 30 V N -0.357 119.660 119.914 0.171 0.000 2.713 30 V HA 0.909 5.029 4.120 0.000 0.000 0.307 30 V C 0.235 176.350 176.094 0.035 0.000 1.052 30 V CA -0.850 61.557 62.300 0.178 0.000 0.967 30 V CB 1.723 33.607 31.823 0.101 0.000 1.019 30 V HN 1.198 nan 8.190 nan 0.000 0.459 31 L N 4.478 125.596 121.223 -0.175 0.000 2.282 31 L HA 0.511 4.851 4.340 0.000 0.000 0.287 31 L C 0.196 176.910 176.870 -0.260 0.000 1.075 31 L CA 0.322 54.897 54.840 -0.442 0.000 0.839 31 L CB 0.135 41.519 42.059 -1.124 0.000 1.219 31 L HN 0.842 nan 8.230 nan 0.000 0.434 32 E N 5.790 125.903 120.200 -0.145 0.000 2.001 32 E HA 0.129 4.479 4.350 0.000 0.000 0.279 32 E C 0.778 177.335 176.600 -0.072 0.000 1.045 32 E CA -0.192 56.163 56.400 -0.075 0.000 0.833 32 E CB 1.054 30.737 29.700 -0.027 0.000 1.077 32 E HN 0.721 nan 8.360 nan 0.000 0.397 33 L N 1.820 123.003 121.223 -0.066 0.000 2.056 33 L HA -0.084 4.256 4.340 0.000 0.000 0.207 33 L C 1.427 178.303 176.870 0.010 0.000 1.078 33 L CA 1.101 55.912 54.840 -0.048 0.000 0.749 33 L CB -0.437 41.590 42.059 -0.055 0.000 0.901 33 L HN 0.493 nan 8.230 nan 0.000 0.433 34 T N -3.014 111.586 114.554 0.077 0.000 2.940 34 T HA 0.272 4.622 4.350 0.000 0.000 0.288 34 T C -0.227 174.521 174.700 0.080 0.000 1.033 34 T CA -0.943 61.219 62.100 0.104 0.000 1.033 34 T CB 2.103 71.109 68.868 0.230 0.000 1.079 34 T HN -0.081 nan 8.240 nan 0.000 0.496 35 K N 0.839 121.284 120.400 0.075 0.000 2.491 35 K HA 0.278 4.598 4.320 0.000 0.000 0.279 35 K C -0.917 175.726 176.600 0.073 0.000 1.026 35 K CA -0.152 56.175 56.287 0.067 0.000 1.070 35 K CB 0.139 32.683 32.500 0.074 0.000 0.887 35 K HN 0.518 nan 8.250 nan 0.000 0.481 36 V N 6.162 126.108 119.914 0.053 0.000 2.488 36 V HA 0.331 4.451 4.120 0.000 0.000 0.293 36 V C -1.046 175.073 176.094 0.043 0.000 1.027 36 V CA -0.719 61.610 62.300 0.048 0.000 0.862 36 V CB 1.650 33.489 31.823 0.027 0.000 1.008 36 V HN 0.495 nan 8.190 nan 0.000 0.428 37 V N 3.520 123.465 119.914 0.051 0.000 2.370 37 V HA 0.619 4.739 4.120 0.000 0.000 0.283 37 V C 0.287 176.404 176.094 0.038 0.000 1.023 37 V CA 0.065 62.391 62.300 0.044 0.000 0.857 37 V CB 0.650 32.503 31.823 0.050 0.000 0.985 37 V HN 1.071 nan 8.190 nan 0.000 0.443 38 N N 3.866 122.584 118.700 0.029 0.000 2.725 38 N HA -0.176 4.564 4.740 0.000 0.000 0.251 38 N C 1.070 176.592 175.510 0.021 0.000 1.031 38 N CA 0.643 53.707 53.050 0.024 0.000 0.720 38 N CB -1.183 37.319 38.487 0.026 0.000 0.930 38 N HN 1.927 nan 8.380 nan 0.000 0.543 39 G N -2.044 106.766 108.800 0.017 0.000 2.168 39 G HA2 -0.311 3.650 3.960 0.000 0.000 0.263 39 G HA3 -0.311 3.650 3.960 0.000 0.000 0.263 39 G C 0.017 174.916 174.900 -0.002 0.000 0.977 39 G CA 0.459 45.562 45.100 0.005 0.000 0.659 39 G HN 0.469 nan 8.290 nan 0.000 0.533 40 V N 2.267 122.194 119.914 0.022 0.000 2.487 40 V HA 0.557 4.677 4.120 0.000 0.000 0.298 40 V C -1.826 174.308 176.094 0.067 0.000 1.028 40 V CA -1.682 60.642 62.300 0.039 0.000 0.860 40 V CB 2.389 34.273 31.823 0.101 0.000 0.991 40 V HN 0.169 nan 8.190 nan 0.000 0.427 41 P HA 0.255 nan 4.420 nan 0.000 0.275 41 P C -0.317 177.088 177.300 0.175 0.000 1.227 41 P CA 0.084 63.239 63.100 0.092 0.000 0.781 41 P CB 1.179 32.905 31.700 0.042 0.000 0.906 42 T N 0.094 114.755 114.554 0.178 0.000 2.952 42 T HA 0.584 4.934 4.350 0.000 0.000 0.286 42 T C 0.222 175.121 174.700 0.332 0.000 1.024 42 T CA -0.716 61.526 62.100 0.236 0.000 1.029 42 T CB 0.869 69.873 68.868 0.228 0.000 1.094 42 T HN 0.519 nan 8.240 nan 0.000 0.515 43 W N 1.143 122.475 121.300 0.052 0.000 2.030 43 W HA 0.474 5.134 4.660 0.000 0.000 0.412 43 W C 0.365 176.897 176.519 0.022 0.000 1.715 43 W CA -1.362 56.005 57.345 0.037 0.000 1.895 43 W CB -1.477 27.990 29.460 0.011 0.000 1.381 43 W HN 0.874 nan 8.180 nan 0.000 0.717 44 N N -0.141 118.427 118.700 -0.219 0.000 2.721 44 N HA -0.243 4.497 4.740 0.000 0.000 0.249 44 N C -1.206 174.220 175.510 -0.140 0.000 1.072 44 N CA 1.242 54.053 53.050 -0.397 0.000 0.710 44 N CB -1.300 36.708 38.487 -0.798 0.000 0.993 44 N HN 0.685 nan 8.380 nan 0.000 0.547 45 S N -0.670 115.014 115.700 -0.027 0.000 2.503 45 S HA 0.808 5.278 4.470 0.000 0.000 0.301 45 S C -0.722 173.881 174.600 0.005 0.000 1.087 45 S CA 0.011 58.218 58.200 0.012 0.000 1.042 45 S CB 1.413 64.658 63.200 0.074 0.000 1.043 45 S HN 0.242 nan 8.310 nan 0.000 0.489 46 T N 2.657 117.206 114.554 -0.009 0.000 2.952 46 T HA 0.747 5.097 4.350 0.000 0.000 0.305 46 T C -0.380 174.309 174.700 -0.018 0.000 1.064 46 T CA -0.698 61.390 62.100 -0.019 0.000 1.008 46 T CB 1.581 70.428 68.868 -0.035 0.000 1.078 46 T HN 0.914 nan 8.240 nan 0.000 0.459 47 G N 1.875 110.660 108.800 -0.024 0.000 2.720 47 G HA2 0.743 4.703 3.960 0.000 0.000 0.295 47 G HA3 0.743 4.703 3.960 0.000 0.000 0.295 47 G C -1.732 173.154 174.900 -0.024 0.000 1.437 47 G CA -0.943 44.143 45.100 -0.023 0.000 0.886 47 G HN 0.657 nan 8.290 nan 0.000 0.509 48 R N -0.641 119.854 120.500 -0.008 0.000 2.836 48 R HA 0.851 5.191 4.340 0.000 0.000 0.269 48 R C -0.991 175.330 176.300 0.034 0.000 1.010 48 R CA -0.925 55.197 56.100 0.036 0.000 0.930 48 R CB 2.594 32.933 30.300 0.066 0.000 1.218 48 R HN 0.910 nan 8.270 nan 0.000 0.473 49 A N 2.127 124.989 122.820 0.071 0.000 2.414 49 A HA 0.552 4.872 4.320 0.000 0.000 0.286 49 A C -1.415 176.213 177.584 0.074 0.000 1.073 49 A CA -0.660 51.400 52.037 0.039 0.000 0.727 49 A CB 1.037 20.020 19.000 -0.028 0.000 1.215 49 A HN 0.330 nan 8.150 nan 0.000 0.430 50 L N 1.718 122.979 121.223 0.063 0.000 2.334 50 L HA 0.424 4.765 4.340 0.000 0.000 0.273 50 L C -0.259 176.693 176.870 0.136 0.000 1.013 50 L CA -0.622 54.248 54.840 0.049 0.000 0.816 50 L CB 1.273 43.320 42.059 -0.021 0.000 1.278 50 L HN 0.812 nan 8.230 nan 0.000 0.431 51 Y N 1.208 121.538 120.300 0.049 0.000 2.442 51 Y HA 0.224 4.774 4.550 0.000 0.000 0.330 51 Y C 1.232 177.066 175.900 -0.110 0.000 1.129 51 Y CA 0.096 58.145 58.100 -0.084 0.000 1.365 51 Y CB 1.376 39.651 38.460 -0.308 0.000 1.233 51 Y HN 0.763 nan 8.280 nan 0.000 0.529 52 A N 5.774 128.227 122.820 -0.612 0.000 1.986 52 A HA -0.128 4.193 4.320 0.000 0.000 0.220 52 A C 0.860 178.181 177.584 -0.439 0.000 1.171 52 A CA 1.300 53.064 52.037 -0.455 0.000 0.640 52 A CB -0.425 18.341 19.000 -0.390 0.000 0.811 52 A HN 0.714 nan 8.150 nan 0.000 0.451 53 K N 0.374 120.364 120.400 -0.682 0.000 2.138 53 K HA 0.407 4.727 4.320 0.000 0.000 0.263 53 K C -2.805 173.766 176.600 -0.047 0.000 0.965 53 K CA -2.275 53.841 56.287 -0.284 0.000 0.868 53 K CB 1.299 33.676 32.500 -0.205 0.000 1.083 53 K HN 0.125 nan 8.250 nan 0.000 0.443 54 P HA 0.038 nan 4.420 nan 0.000 0.274 54 P C -0.649 176.687 177.300 0.060 0.000 1.231 54 P CA -0.449 62.654 63.100 0.005 0.000 0.790 54 P CB 1.003 32.687 31.700 -0.026 0.000 0.951 55 V N -0.063 119.881 119.914 0.051 0.000 2.628 55 V HA 0.447 4.567 4.120 0.000 0.000 0.306 55 V C -0.361 175.771 176.094 0.064 0.000 1.045 55 V CA -0.983 61.368 62.300 0.087 0.000 0.905 55 V CB 1.697 33.583 31.823 0.104 0.000 0.997 55 V HN 0.506 nan 8.190 nan 0.000 0.436 56 Q N 2.032 121.878 119.800 0.076 0.000 2.322 56 Q HA 0.430 4.771 4.340 0.000 0.000 0.256 56 Q C 0.626 176.701 176.000 0.125 0.000 0.960 56 Q CA -0.216 55.617 55.803 0.050 0.000 0.934 56 Q CB 1.819 30.569 28.738 0.021 0.000 1.200 56 Q HN 1.038 nan 8.270 nan 0.000 0.435 57 V N 2.698 122.711 119.914 0.165 0.000 3.354 57 V HA 0.263 4.383 4.120 0.000 0.000 0.258 57 V C 0.206 176.554 176.094 0.424 0.000 1.159 57 V CA -0.001 62.479 62.300 0.300 0.000 1.125 57 V CB -0.530 31.489 31.823 0.326 0.000 0.774 57 V HN 0.700 nan 8.190 nan 0.000 0.464 58 W N -0.414 120.946 121.300 0.100 0.000 3.146 58 W HA 0.688 5.348 4.660 0.000 0.000 0.319 58 W C -2.494 174.066 176.519 0.069 0.000 1.258 58 W CA -1.159 56.241 57.345 0.091 0.000 1.189 58 W CB 1.355 30.870 29.460 0.092 0.000 1.412 58 W HN 0.056 nan 8.180 nan 0.000 0.567 59 D N 0.763 121.277 120.400 0.190 0.000 2.481 59 D HA 0.292 4.932 4.640 0.000 0.000 0.246 59 D C 0.714 177.058 176.300 0.072 0.000 1.109 59 D CA -0.279 53.708 54.000 -0.021 0.000 0.845 59 D CB 2.556 43.379 40.800 0.038 0.000 1.160 59 D HN 0.352 nan 8.370 nan 0.000 0.534 60 S N 2.105 117.706 115.700 -0.165 0.000 2.383 60 S HA -0.154 4.316 4.470 0.000 0.000 0.229 60 S C 1.612 176.263 174.600 0.086 0.000 1.030 60 S CA 1.910 60.120 58.200 0.017 0.000 1.002 60 S CB -0.047 63.076 63.200 -0.127 0.000 0.829 60 S HN 0.662 nan 8.310 nan 0.000 0.467 61 T N 1.077 115.648 114.554 0.030 0.000 2.708 61 T HA -0.101 4.249 4.350 0.000 0.000 0.266 61 T C 2.082 176.822 174.700 0.066 0.000 1.037 61 T CA 2.013 64.137 62.100 0.040 0.000 1.146 61 T CB -0.715 68.163 68.868 0.017 0.000 0.865 61 T HN 0.799 nan 8.240 nan 0.000 0.435 62 T N -1.860 112.743 114.554 0.083 0.000 3.037 62 T HA 0.408 4.758 4.350 0.000 0.000 0.252 62 T C 1.889 176.662 174.700 0.123 0.000 1.073 62 T CA 0.948 63.102 62.100 0.089 0.000 1.091 62 T CB 0.021 68.937 68.868 0.081 0.000 0.935 62 T HN 0.543 nan 8.240 nan 0.000 0.488 63 G N 1.656 110.571 108.800 0.190 0.000 2.176 63 G HA2 -0.256 3.704 3.960 0.000 0.000 0.253 63 G HA3 -0.256 3.704 3.960 0.000 0.000 0.253 63 G C -0.092 174.939 174.900 0.219 0.000 0.979 63 G CA -0.027 45.212 45.100 0.231 0.000 0.641 63 G HN 0.691 nan 8.290 nan 0.000 0.530 64 N N -0.310 118.512 118.700 0.204 0.000 2.508 64 N HA 0.449 5.189 4.740 0.000 0.000 0.264 64 N C -0.118 175.551 175.510 0.264 0.000 1.216 64 N CA -0.064 53.096 53.050 0.182 0.000 0.943 64 N CB 1.522 40.092 38.487 0.139 0.000 1.113 64 N HN 0.103 nan 8.380 nan 0.000 0.447 65 V N 1.087 121.136 119.914 0.225 0.000 2.581 65 V HA 0.566 4.686 4.120 0.000 0.000 0.303 65 V C 0.228 176.482 176.094 0.267 0.000 1.041 65 V CA -0.904 61.567 62.300 0.286 0.000 0.907 65 V CB 1.529 33.491 31.823 0.231 0.000 0.994 65 V HN 0.768 nan 8.190 nan 0.000 0.442 66 A N 2.947 125.959 122.820 0.321 0.000 2.304 66 A HA 0.709 5.029 4.320 0.000 0.000 0.271 66 A C 0.288 178.090 177.584 0.363 0.000 1.091 66 A CA -0.150 52.067 52.037 0.299 0.000 0.812 66 A CB 0.537 19.724 19.000 0.312 0.000 1.056 66 A HN 0.748 nan 8.150 nan 0.000 0.489 67 S N -0.304 115.549 115.700 0.256 0.000 2.537 67 S HA 0.819 5.290 4.470 0.000 0.000 0.301 67 S C -0.834 173.895 174.600 0.215 0.000 1.092 67 S CA -0.283 58.021 58.200 0.174 0.000 1.048 67 S CB 0.856 64.068 63.200 0.020 0.000 1.053 67 S HN 0.871 nan 8.310 nan 0.000 0.501 68 F N -0.084 119.912 119.950 0.076 0.000 2.711 68 F HA 0.813 5.340 4.527 0.000 0.000 0.313 68 F C -0.974 174.723 175.800 -0.171 0.000 1.141 68 F CA -0.984 56.935 58.000 -0.134 0.000 0.941 68 F CB 1.318 40.207 39.000 -0.185 0.000 1.349 68 F HN 0.524 nan 8.300 nan 0.000 0.464 69 E N 0.671 120.841 120.200 -0.049 0.000 2.308 69 E HA 0.507 4.857 4.350 0.000 0.000 0.275 69 E C -1.956 174.573 176.600 -0.117 0.000 0.890 69 E CA -0.623 55.724 56.400 -0.088 0.000 0.754 69 E CB 2.407 32.019 29.700 -0.148 0.000 1.207 69 E HN 0.932 nan 8.360 nan 0.000 0.426 70 T N 3.178 117.755 114.554 0.038 0.000 2.912 70 T HA 0.608 4.958 4.350 0.000 0.000 0.299 70 T C -1.346 173.457 174.700 0.171 0.000 1.052 70 T CA -0.547 61.641 62.100 0.147 0.000 0.996 70 T CB 0.957 70.035 68.868 0.351 0.000 1.070 70 T HN 0.465 nan 8.240 nan 0.000 0.465 71 R N 2.554 123.221 120.500 0.277 0.000 2.686 71 R HA 0.798 5.138 4.340 0.000 0.000 0.283 71 R C -1.307 175.276 176.300 0.472 0.000 0.978 71 R CA -0.738 55.470 56.100 0.180 0.000 0.897 71 R CB 1.731 32.069 30.300 0.063 0.000 1.192 71 R HN 0.652 nan 8.270 nan 0.000 0.457 72 F N -2.074 118.014 119.950 0.229 0.000 2.713 72 F HA 0.652 5.179 4.527 0.000 0.000 0.311 72 F C -1.223 174.639 175.800 0.105 0.000 1.141 72 F CA -0.982 57.180 58.000 0.269 0.000 0.939 72 F CB 1.692 40.912 39.000 0.367 0.000 1.325 72 F HN 0.214 nan 8.300 nan 0.000 0.453 73 S N 1.368 117.259 115.700 0.317 0.000 2.500 73 S HA 0.834 5.304 4.470 0.000 0.000 0.301 73 S C -1.281 173.450 174.600 0.217 0.000 1.092 73 S CA -0.598 57.648 58.200 0.076 0.000 1.030 73 S CB 1.522 64.741 63.200 0.032 0.000 1.031 73 S HN 0.744 nan 8.310 nan 0.000 0.483 74 F N -0.217 119.753 119.950 0.034 0.000 2.675 74 F HA 0.914 5.441 4.527 0.000 0.000 0.324 74 F C -0.505 175.304 175.800 0.015 0.000 1.106 74 F CA -1.098 56.910 58.000 0.013 0.000 0.970 74 F CB 1.300 40.297 39.000 -0.005 0.000 1.385 74 F HN 0.444 nan 8.300 nan 0.000 0.489 75 S N 0.943 116.916 115.700 0.456 0.000 2.572 75 S HA 0.753 5.224 4.470 0.000 0.000 0.274 75 S C -1.622 173.178 174.600 0.333 0.000 1.150 75 S CA -0.560 57.825 58.200 0.309 0.000 0.944 75 S CB 0.897 64.178 63.200 0.135 0.000 1.071 75 S HN 0.678 nan 8.310 nan 0.000 0.479 76 I N 4.193 124.957 120.570 0.323 0.000 2.411 76 I HA 0.476 4.646 4.170 0.000 0.000 0.284 76 I C 0.003 176.173 176.117 0.087 0.000 1.012 76 I CA -0.555 60.848 61.300 0.172 0.000 1.119 76 I CB 1.692 39.847 38.000 0.257 0.000 1.261 76 I HN 0.445 nan 8.210 nan 0.000 0.448 77 R N 5.576 126.073 120.500 -0.006 0.000 2.338 77 R HA 0.420 4.760 4.340 0.000 0.000 0.317 77 R C -0.809 175.442 176.300 -0.083 0.000 0.968 77 R CA -0.517 55.562 56.100 -0.036 0.000 0.849 77 R CB 1.190 31.459 30.300 -0.052 0.000 1.128 77 R HN 0.568 nan 8.270 nan 0.000 0.448 78 Q N 5.263 125.020 119.800 -0.073 0.000 2.509 78 Q HA 0.202 4.542 4.340 0.000 0.000 0.236 78 Q C -1.862 174.031 176.000 -0.178 0.000 1.073 78 Q CA -1.867 53.882 55.803 -0.090 0.000 0.867 78 Q CB 1.813 30.542 28.738 -0.014 0.000 1.181 78 Q HN 0.480 nan 8.270 nan 0.000 0.526 79 P HA -0.147 nan 4.420 nan 0.000 0.215 79 P C -0.486 176.447 177.300 -0.612 0.000 1.153 79 P CA 1.190 63.905 63.100 -0.641 0.000 0.853 79 P CB 0.276 31.291 31.700 -1.143 0.000 0.788 80 F N -0.245 119.698 119.950 -0.012 0.000 2.347 80 F HA 0.333 4.860 4.527 0.000 0.000 0.366 80 F C -1.293 174.500 175.800 -0.012 0.000 1.107 80 F CA -2.837 55.151 58.000 -0.021 0.000 1.058 80 F CB 0.533 39.511 39.000 -0.036 0.000 1.236 80 F HN -0.080 nan 8.300 nan 0.000 0.456 81 P HA -0.082 nan 4.420 nan 0.000 0.221 81 P C 0.130 177.472 177.300 0.071 0.000 1.150 81 P CA 0.990 64.133 63.100 0.072 0.000 0.800 81 P CB 0.568 32.292 31.700 0.040 0.000 0.787 82 R N 0.187 120.727 120.500 0.066 0.000 2.637 82 R HA 0.335 4.676 4.340 0.000 0.000 0.291 82 R C -1.783 174.482 176.300 -0.059 0.000 0.963 82 R CA -2.492 53.610 56.100 0.003 0.000 0.901 82 R CB 0.504 30.799 30.300 -0.009 0.000 1.160 82 R HN 0.025 nan 8.270 nan 0.000 0.457 83 P HA 0.016 nan 4.420 nan 0.000 0.228 83 P C -0.582 176.645 177.300 -0.122 0.000 1.166 83 P CA 0.859 63.828 63.100 -0.218 0.000 0.812 83 P CB 0.569 32.039 31.700 -0.384 0.000 0.857 84 H N -3.108 116.037 119.070 0.126 0.000 3.159 84 H HA 0.368 4.924 4.556 0.000 0.000 0.313 84 H C -3.407 172.049 175.328 0.214 0.000 1.071 84 H CA -2.044 54.109 56.048 0.175 0.000 1.451 84 H CB 0.239 30.154 29.762 0.255 0.000 2.075 84 H HN -0.199 nan 8.280 nan 0.000 0.443 85 P HA 0.457 nan 4.420 nan 0.000 0.272 85 P C -0.729 176.771 177.300 0.334 0.000 1.230 85 P CA 0.058 63.323 63.100 0.275 0.000 0.788 85 P CB 1.002 32.810 31.700 0.181 0.000 0.949 86 A N 1.008 123.990 122.820 0.269 0.000 2.608 86 A HA 0.419 4.739 4.320 0.000 0.000 0.292 86 A C -0.335 177.417 177.584 0.280 0.000 1.066 86 A CA -0.368 51.808 52.037 0.231 0.000 0.676 86 A CB 0.892 19.884 19.000 -0.013 0.000 1.277 86 A HN 0.454 nan 8.150 nan 0.000 0.413 87 D N -0.247 120.332 120.400 0.297 0.000 2.473 87 D HA 0.414 5.054 4.640 0.000 0.000 0.230 87 D C 0.809 177.375 176.300 0.445 0.000 1.097 87 D CA 1.604 55.751 54.000 0.244 0.000 0.861 87 D CB 1.416 42.240 40.800 0.041 0.000 1.114 87 D HN 1.422 nan 8.370 nan 0.000 0.500 88 G N 0.803 109.853 108.800 0.417 0.000 2.347 88 G HA2 0.232 4.192 3.960 0.000 0.000 0.341 88 G HA3 0.232 4.192 3.960 0.000 0.000 0.341 88 G C -1.811 173.014 174.900 -0.126 0.000 1.287 88 G CA -0.473 44.812 45.100 0.307 0.000 0.984 88 G HN 0.178 nan 8.290 nan 0.000 0.526 89 L N -2.020 119.087 121.223 -0.193 0.000 2.376 89 L HA 1.013 5.354 4.340 0.000 0.000 0.258 89 L C 0.079 176.808 176.870 -0.236 0.000 1.013 89 L CA -1.090 53.586 54.840 -0.273 0.000 0.822 89 L CB 1.814 43.752 42.059 -0.202 0.000 1.388 89 L HN 2.025 nan 8.230 nan 0.000 0.413 90 V N -1.271 118.551 119.914 -0.154 0.000 3.078 90 V HA 0.721 4.841 4.120 0.000 0.000 0.311 90 V C -1.287 174.917 176.094 0.183 0.000 1.138 90 V CA -0.617 61.676 62.300 -0.013 0.000 1.007 90 V CB 1.922 33.619 31.823 -0.211 0.000 1.045 90 V HN 0.991 nan 8.190 nan 0.000 0.432 91 F N 5.098 125.119 119.950 0.118 0.000 2.427 91 F HA 0.909 5.436 4.527 0.000 0.000 0.346 91 F C -0.946 174.913 175.800 0.099 0.000 1.120 91 F CA -1.507 56.427 58.000 -0.110 0.000 1.033 91 F CB 1.484 40.479 39.000 -0.009 0.000 1.126 91 F HN 0.767 nan 8.300 nan 0.000 0.462 92 F N 5.260 124.592 119.950 -1.030 0.000 2.629 92 F HA 0.837 5.364 4.527 0.000 0.000 0.316 92 F C -1.959 173.426 175.800 -0.691 0.000 1.081 92 F CA -2.079 55.536 58.000 -0.641 0.000 0.954 92 F CB 1.171 39.977 39.000 -0.323 0.000 1.337 92 F HN 0.284 nan 8.300 nan 0.000 0.474 93 I N 2.003 122.389 120.570 -0.306 0.000 2.466 93 I HA 0.802 4.972 4.170 0.000 0.000 0.289 93 I C -0.552 175.609 176.117 0.073 0.000 1.026 93 I CA -0.900 60.233 61.300 -0.278 0.000 1.078 93 I CB 1.573 39.499 38.000 -0.123 0.000 1.249 93 I HN 1.052 nan 8.210 nan 0.000 0.429 94 A N 6.899 129.732 122.820 0.021 0.000 2.588 94 A HA 0.901 5.221 4.320 0.000 0.000 0.290 94 A C -2.988 174.621 177.584 0.040 0.000 1.136 94 A CA -1.590 50.558 52.037 0.186 0.000 0.681 94 A CB 1.609 20.837 19.000 0.379 0.000 1.282 94 A HN 0.372 nan 8.150 nan 0.000 0.421 95 P HA 0.266 nan 4.420 nan 0.000 0.270 95 P C -2.490 174.755 177.300 -0.092 0.000 1.223 95 P CA -0.675 62.411 63.100 -0.024 0.000 0.785 95 P CB -0.038 31.650 31.700 -0.020 0.000 0.923 96 P HA 0.065 nan 4.420 nan 0.000 0.276 96 P C 0.240 177.475 177.300 -0.108 0.000 1.244 96 P CA 0.474 63.519 63.100 -0.091 0.000 0.801 96 P CB -0.136 31.521 31.700 -0.070 0.000 1.006 97 N N -1.915 116.723 118.700 -0.105 0.000 2.754 97 N HA -0.138 4.602 4.740 0.000 0.000 0.248 97 N C 0.213 175.640 175.510 -0.138 0.000 1.093 97 N CA 1.283 54.272 53.050 -0.101 0.000 0.699 97 N CB -2.751 35.690 38.487 -0.078 0.000 1.016 97 N HN 0.956 nan 8.380 nan 0.000 0.552 98 T N -5.116 109.313 114.554 -0.209 0.000 2.929 98 T HA 0.804 5.154 4.350 0.000 0.000 0.284 98 T C 0.146 174.741 174.700 -0.175 0.000 1.014 98 T CA 0.847 62.752 62.100 -0.325 0.000 1.051 98 T CB 1.673 70.018 68.868 -0.872 0.000 1.028 98 T HN 1.670 nan 8.240 nan 0.000 0.485 99 Q N 1.170 120.915 119.800 -0.091 0.000 2.193 99 Q HA 0.581 4.921 4.340 0.000 0.000 0.246 99 Q C 0.441 176.457 176.000 0.027 0.000 0.959 99 Q CA -0.902 54.887 55.803 -0.023 0.000 0.904 99 Q CB -0.153 28.576 28.738 -0.014 0.000 1.238 99 Q HN 0.939 nan 8.270 nan 0.000 0.469 100 T N 1.723 116.277 114.554 0.001 0.000 2.905 100 T HA 0.379 4.729 4.350 0.000 0.000 0.299 100 T C 1.005 175.696 174.700 -0.016 0.000 1.024 100 T CA 0.421 62.511 62.100 -0.015 0.000 1.151 100 T CB 0.141 68.990 68.868 -0.033 0.000 0.987 100 T HN 0.908 nan 8.240 nan 0.000 0.535 101 G N 2.006 110.779 108.800 -0.044 0.000 2.504 101 G HA2 0.366 4.327 3.960 0.000 0.000 0.257 101 G HA3 0.366 4.327 3.960 0.000 0.000 0.257 101 G C -0.050 174.793 174.900 -0.095 0.000 1.451 101 G CA -0.542 44.494 45.100 -0.107 0.000 1.059 101 G HN 0.691 nan 8.290 nan 0.000 0.550 102 E N -1.083 119.048 120.200 -0.115 0.000 2.383 102 E HA 0.441 4.792 4.350 0.000 0.000 0.264 102 E C 0.973 177.598 176.600 0.043 0.000 1.050 102 E CA 0.613 56.992 56.400 -0.035 0.000 0.896 102 E CB 0.697 30.368 29.700 -0.048 0.000 0.982 102 E HN 0.503 nan 8.360 nan 0.000 0.424 103 G N 1.820 110.635 108.800 0.025 0.000 2.624 103 G HA2 0.467 4.427 3.960 0.000 0.000 0.217 103 G HA3 0.467 4.427 3.960 0.000 0.000 0.217 103 G C 0.613 175.501 174.900 -0.020 0.000 1.506 103 G CA -0.113 44.983 45.100 -0.007 0.000 1.072 103 G HN 0.939 nan 8.290 nan 0.000 0.568 104 G N -0.754 107.987 108.800 -0.098 0.000 2.596 104 G HA2 0.016 3.976 3.960 0.000 0.000 0.295 104 G HA3 0.016 3.976 3.960 0.000 0.000 0.295 104 G C 1.460 176.161 174.900 -0.331 0.000 1.240 104 G CA 1.008 45.993 45.100 -0.191 0.000 0.985 104 G HN 1.785 nan 8.290 nan 0.000 0.555 105 G N -1.383 107.163 108.800 -0.424 0.000 2.653 105 G HA2 0.146 4.106 3.960 0.000 0.000 0.212 105 G HA3 0.146 4.106 3.960 0.000 0.000 0.212 105 G C 1.149 175.524 174.900 -0.876 0.000 1.138 105 G CA 1.632 46.381 45.100 -0.585 0.000 0.782 105 G HN 0.584 nan 8.290 nan 0.000 0.535 106 Y N -1.173 118.890 120.300 -0.394 0.000 2.457 106 Y HA 0.313 4.863 4.550 0.000 0.000 0.263 106 Y C 1.045 176.810 175.900 -0.225 0.000 1.164 106 Y CA -1.764 56.167 58.100 -0.282 0.000 1.274 106 Y CB -0.225 38.202 38.460 -0.054 0.000 1.097 106 Y HN 0.162 nan 8.280 nan 0.000 0.523 107 F N -0.789 119.186 119.950 0.041 0.000 3.030 107 F HA -0.323 4.204 4.527 0.000 0.000 0.302 107 F C 1.722 177.439 175.800 -0.139 0.000 0.749 107 F CA 1.073 59.028 58.000 -0.075 0.000 1.040 107 F CB -1.800 37.137 39.000 -0.106 0.000 1.383 107 F HN 0.171 nan 8.300 nan 0.000 0.368 108 G N 0.150 108.963 108.800 0.021 0.000 2.141 108 G HA2 -0.310 3.650 3.960 0.000 0.000 0.242 108 G HA3 -0.310 3.650 3.960 0.000 0.000 0.242 108 G C 0.704 175.490 174.900 -0.190 0.000 0.982 108 G CA 0.415 45.473 45.100 -0.071 0.000 0.662 108 G HN 1.053 nan 8.290 nan 0.000 0.527 109 I N -3.923 116.490 120.570 -0.261 0.000 4.181 109 I HA 0.570 4.740 4.170 0.000 0.000 0.331 109 I C 0.571 176.390 176.117 -0.496 0.000 1.312 109 I CA -0.585 60.407 61.300 -0.514 0.000 1.146 109 I CB 0.449 37.892 38.000 -0.928 0.000 1.074 109 I HN 0.056 nan 8.210 nan 0.000 0.402 110 Y N 2.872 122.916 120.300 -0.427 0.000 2.352 110 Y HA 0.543 5.093 4.550 0.000 0.000 0.339 110 Y C -0.800 174.839 175.900 -0.435 0.000 0.992 110 Y CA -1.263 56.596 58.100 -0.403 0.000 1.100 110 Y CB 1.075 39.390 38.460 -0.241 0.000 1.192 110 Y HN -0.000 nan 8.280 nan 0.000 0.458 111 N N 8.119 126.146 118.700 -1.123 0.000 2.569 111 N HA 0.305 5.045 4.740 0.000 0.000 0.254 111 N C -2.424 172.444 175.510 -1.070 0.000 1.004 111 N CA -2.238 50.309 53.050 -0.838 0.000 0.904 111 N CB 2.086 40.282 38.487 -0.485 0.000 1.165 111 N HN 0.391 nan 8.380 nan 0.000 0.513 112 P HA -0.150 nan 4.420 nan 0.000 0.217 112 P C 1.399 178.499 177.300 -0.333 0.000 1.151 112 P CA 0.851 63.629 63.100 -0.536 0.000 0.849 112 P CB 0.549 32.084 31.700 -0.274 0.000 0.787 113 L N -1.328 119.725 121.223 -0.283 0.000 2.071 113 L HA 0.035 4.375 4.340 0.000 0.000 0.201 113 L C 1.180 177.947 176.870 -0.173 0.000 1.076 113 L CA 1.836 56.569 54.840 -0.178 0.000 0.755 113 L CB -1.898 40.083 42.059 -0.129 0.000 0.915 113 L HN 0.013 nan 8.230 nan 0.000 0.445 114 S N -0.095 115.489 115.700 -0.194 0.000 2.468 114 S HA 0.499 4.969 4.470 0.000 0.000 0.190 114 S C -2.547 171.939 174.600 -0.190 0.000 1.445 114 S CA -1.341 56.778 58.200 -0.136 0.000 1.084 114 S CB 0.480 63.638 63.200 -0.069 0.000 1.175 114 S HN -0.001 nan 8.310 nan 0.000 0.484 115 P HA 0.323 nan 4.420 nan 0.000 0.276 115 P C -0.867 176.371 177.300 -0.103 0.000 1.235 115 P CA -0.294 62.609 63.100 -0.329 0.000 0.772 115 P CB 0.046 31.584 31.700 -0.270 0.000 0.871 116 Y N 2.372 122.675 120.300 0.006 0.000 2.509 116 Y HA 0.753 5.303 4.550 0.000 0.000 0.341 116 Y C -2.588 173.405 175.900 0.155 0.000 1.038 116 Y CA -3.796 54.343 58.100 0.065 0.000 1.089 116 Y CB -0.045 38.452 38.460 0.061 0.000 1.241 116 Y HN 0.244 nan 8.280 nan 0.000 0.468 117 P HA 0.293 nan 4.420 nan 0.000 0.272 117 P C -1.112 176.422 177.300 0.391 0.000 1.230 117 P CA 0.242 63.456 63.100 0.190 0.000 0.788 117 P CB 0.901 32.673 31.700 0.121 0.000 0.949 118 F N -1.375 118.685 119.950 0.183 0.000 2.725 118 F HA 0.548 5.075 4.527 0.000 0.000 0.309 118 F C -2.230 173.655 175.800 0.142 0.000 1.132 118 F CA -1.309 56.814 58.000 0.205 0.000 0.957 118 F CB 0.497 39.662 39.000 0.275 0.000 1.286 118 F HN 0.064 nan 8.300 nan 0.000 0.440 119 V N 2.218 122.389 119.914 0.429 0.000 2.487 119 V HA 0.955 5.075 4.120 0.000 0.000 0.298 119 V C -0.381 175.964 176.094 0.418 0.000 1.028 119 V CA -0.167 62.316 62.300 0.304 0.000 0.860 119 V CB 1.096 33.028 31.823 0.182 0.000 0.991 119 V HN 1.350 nan 8.190 nan 0.000 0.427 120 A N 4.085 127.160 122.820 0.425 0.000 2.539 120 A HA 0.909 5.229 4.320 0.000 0.000 0.296 120 A C -1.423 176.325 177.584 0.273 0.000 1.073 120 A CA -0.586 51.653 52.037 0.336 0.000 0.700 120 A CB 2.218 21.391 19.000 0.289 0.000 1.296 120 A HN 0.624 nan 8.150 nan 0.000 0.405 121 V N 2.380 122.458 119.914 0.274 0.000 2.378 121 V HA 0.434 4.554 4.120 0.000 0.000 0.288 121 V C -0.086 176.000 176.094 -0.013 0.000 1.016 121 V CA -0.350 62.052 62.300 0.171 0.000 0.840 121 V CB 1.141 33.155 31.823 0.318 0.000 0.994 121 V HN 1.012 nan 8.190 nan 0.000 0.431 122 E N 4.100 124.179 120.200 -0.202 0.000 2.212 122 E HA 0.672 5.022 4.350 0.000 0.000 0.270 122 E C -1.605 174.630 176.600 -0.610 0.000 0.956 122 E CA -0.746 55.443 56.400 -0.353 0.000 0.825 122 E CB 1.871 31.401 29.700 -0.284 0.000 1.167 122 E HN 0.407 nan 8.360 nan 0.000 0.400 123 F N 1.465 121.374 119.950 -0.067 0.000 2.552 123 F HA 0.223 4.751 4.527 0.000 0.000 0.369 123 F C -0.341 175.499 175.800 0.067 0.000 1.112 123 F CA -0.922 57.148 58.000 0.116 0.000 1.129 123 F CB 1.246 40.253 39.000 0.011 0.000 1.360 123 F HN 0.436 nan 8.300 nan 0.000 0.473 124 D N 1.484 121.942 120.400 0.098 0.000 2.277 124 D HA 0.172 4.812 4.640 0.000 0.000 0.249 124 D C 0.991 177.273 176.300 -0.031 0.000 1.134 124 D CA 0.173 54.205 54.000 0.053 0.000 0.863 124 D CB 1.584 42.293 40.800 -0.152 0.000 1.143 124 D HN 0.575 nan 8.370 nan 0.000 0.458 125 T N 0.688 115.327 114.554 0.143 0.000 2.985 125 T HA 0.179 4.530 4.350 0.000 0.000 0.254 125 T C 0.429 175.207 174.700 0.131 0.000 1.021 125 T CA -0.386 61.778 62.100 0.107 0.000 0.957 125 T CB 0.007 69.000 68.868 0.209 0.000 1.047 125 T HN 0.225 nan 8.240 nan 0.000 0.511 126 F N 2.330 122.273 119.950 -0.011 0.000 2.482 126 F HA 0.603 5.131 4.527 0.000 0.000 0.331 126 F C -0.012 175.704 175.800 -0.141 0.000 1.115 126 F CA -1.723 56.229 58.000 -0.080 0.000 0.955 126 F CB 1.675 40.617 39.000 -0.098 0.000 1.136 126 F HN -0.150 nan 8.300 nan 0.000 0.452 127 R N 5.273 125.199 120.500 -0.956 0.000 2.272 127 R HA 0.254 4.594 4.340 0.000 0.000 0.334 127 R C -0.652 175.128 176.300 -0.866 0.000 1.117 127 R CA -0.129 55.555 56.100 -0.694 0.000 0.966 127 R CB -0.263 29.742 30.300 -0.492 0.000 1.049 127 R HN 0.788 nan 8.270 nan 0.000 0.477 128 N N 0.126 118.437 118.700 -0.649 0.000 2.364 128 N HA 0.022 4.762 4.740 0.000 0.000 0.264 128 N C 1.239 176.270 175.510 -0.798 0.000 1.263 128 N CA 0.133 52.676 53.050 -0.844 0.000 0.959 128 N CB 0.723 38.191 38.487 -1.699 0.000 1.204 128 N HN 0.520 nan 8.380 nan 0.000 0.550 129 T N -2.799 111.312 114.554 -0.739 0.000 2.881 129 T HA -0.151 4.199 4.350 0.000 0.000 0.270 129 T C 1.244 175.826 174.700 -0.197 0.000 1.068 129 T CA 1.155 63.049 62.100 -0.343 0.000 1.131 129 T CB -0.473 68.311 68.868 -0.141 0.000 0.871 129 T HN 0.784 nan 8.240 nan 0.000 0.479 130 W N 1.260 122.541 121.300 -0.031 0.000 3.290 130 W HA 0.514 5.174 4.660 0.000 0.000 0.287 130 W C -0.677 175.830 176.519 -0.019 0.000 1.288 130 W CA -1.232 56.099 57.345 -0.023 0.000 1.725 130 W CB -0.242 29.206 29.460 -0.020 0.000 1.103 130 W HN -0.090 nan 8.180 nan 0.000 0.670 131 D N 2.494 122.801 120.400 -0.155 0.000 2.229 131 D HA 0.283 4.923 4.640 0.000 0.000 0.249 131 D C -1.899 174.368 176.300 -0.056 0.000 1.027 131 D CA -1.600 52.389 54.000 -0.019 0.000 0.923 131 D CB 1.639 42.444 40.800 0.009 0.000 1.174 131 D HN -0.135 nan 8.370 nan 0.000 0.443 132 P HA 0.133 nan 4.420 nan 0.000 0.297 132 P C -0.408 176.885 177.300 -0.012 0.000 1.307 132 P CA -0.631 62.411 63.100 -0.096 0.000 0.773 132 P CB 0.899 32.493 31.700 -0.177 0.000 1.265 133 Q N -0.001 119.797 119.800 -0.003 0.000 2.333 133 Q HA 0.093 4.433 4.340 0.000 0.000 0.299 133 Q C -0.313 175.765 176.000 0.131 0.000 1.067 133 Q CA 0.140 55.954 55.803 0.018 0.000 0.943 133 Q CB -0.111 28.625 28.738 -0.003 0.000 1.233 133 Q HN 0.271 nan 8.270 nan 0.000 0.401 134 I N 1.242 121.825 120.570 0.021 0.000 2.863 134 I HA 0.632 4.802 4.170 0.000 0.000 0.311 134 I C -2.509 173.507 176.117 -0.168 0.000 1.026 134 I CA -2.884 58.376 61.300 -0.066 0.000 1.077 134 I CB 0.646 38.550 38.000 -0.160 0.000 1.262 134 I HN 0.472 nan 8.210 nan 0.000 0.461 135 P HA 0.370 nan 4.420 nan 0.000 0.274 135 P C -1.276 175.742 177.300 -0.470 0.000 1.246 135 P CA -0.007 62.764 63.100 -0.547 0.000 0.795 135 P CB 0.396 31.492 31.700 -1.006 0.000 1.006 136 H N -1.392 117.600 119.070 -0.132 0.000 3.042 136 H HA 0.489 5.046 4.556 0.000 0.000 0.346 136 H C -1.258 174.294 175.328 0.374 0.000 1.294 136 H CA -0.906 55.235 56.048 0.155 0.000 1.141 136 H CB 0.496 30.309 29.762 0.086 0.000 1.872 136 H HN 0.151 nan 8.280 nan 0.000 0.541 137 I N 1.139 122.007 120.570 0.497 0.000 2.488 137 I HA 0.542 4.712 4.170 0.000 0.000 0.299 137 I C 0.567 176.788 176.117 0.175 0.000 0.984 137 I CA -0.378 61.002 61.300 0.133 0.000 1.250 137 I CB 1.807 39.820 38.000 0.021 0.000 1.389 137 I HN 0.771 nan 8.210 nan 0.000 0.488 138 G N 5.611 114.443 108.800 0.054 0.000 2.696 138 G HA2 0.688 4.648 3.960 0.000 0.000 0.295 138 G HA3 0.688 4.648 3.960 0.000 0.000 0.295 138 G C -1.258 173.686 174.900 0.074 0.000 1.398 138 G CA -0.510 44.663 45.100 0.121 0.000 0.920 138 G HN 0.444 nan 8.290 nan 0.000 0.492 139 I N 1.775 122.405 120.570 0.100 0.000 2.339 139 I HA 0.277 4.447 4.170 0.000 0.000 0.290 139 I C -1.020 175.173 176.117 0.126 0.000 0.994 139 I CA -0.722 60.649 61.300 0.118 0.000 1.191 139 I CB 1.772 39.841 38.000 0.115 0.000 1.343 139 I HN 0.241 nan 8.210 nan 0.000 0.458 140 D N 6.574 127.076 120.400 0.169 0.000 2.278 140 D HA 0.420 5.060 4.640 0.000 0.000 0.245 140 D C -0.632 175.727 176.300 0.099 0.000 1.052 140 D CA -0.214 53.892 54.000 0.177 0.000 0.834 140 D CB 2.820 43.830 40.800 0.350 0.000 1.194 140 D HN 0.029 nan 8.370 nan 0.000 0.481 141 V N 3.620 123.487 119.914 -0.079 0.000 2.380 141 V HA 0.210 4.330 4.120 0.000 0.000 0.286 141 V C 0.329 176.141 176.094 -0.471 0.000 1.015 141 V CA -0.815 61.355 62.300 -0.216 0.000 0.834 141 V CB 0.984 32.748 31.823 -0.099 0.000 1.009 141 V HN 0.534 nan 8.190 nan 0.000 0.428 142 N N 1.635 119.722 118.700 -1.021 0.000 2.857 142 N HA -0.186 4.554 4.740 0.000 0.000 0.242 142 N C 0.182 175.232 175.510 -0.767 0.000 0.983 142 N CA 1.796 54.227 53.050 -1.032 0.000 0.934 142 N CB -0.667 37.583 38.487 -0.395 0.000 1.115 142 N HN 0.934 nan 8.380 nan 0.000 0.593 143 S N -1.586 113.739 115.700 -0.626 0.000 2.588 143 S HA 0.530 5.001 4.470 0.000 0.000 0.269 143 S C 0.352 174.941 174.600 -0.019 0.000 1.157 143 S CA -0.123 57.902 58.200 -0.292 0.000 0.824 143 S CB 1.595 64.608 63.200 -0.313 0.000 1.126 143 S HN 0.415 nan 8.310 nan 0.000 0.464 144 V N 1.127 120.932 119.914 -0.183 0.000 3.596 144 V HA 0.556 4.676 4.120 0.000 0.000 0.289 144 V C 0.066 176.078 176.094 -0.136 0.000 1.336 144 V CA 0.204 62.491 62.300 -0.022 0.000 1.137 144 V CB -0.723 31.110 31.823 0.017 0.000 0.966 144 V HN 0.637 nan 8.190 nan 0.000 0.428 145 I N 2.548 122.975 120.570 -0.239 0.000 2.241 145 I HA 0.264 4.434 4.170 0.000 0.000 0.294 145 I C 0.647 176.759 176.117 -0.009 0.000 1.145 145 I CA -0.100 61.123 61.300 -0.129 0.000 1.261 145 I CB 0.363 38.261 38.000 -0.171 0.000 1.475 145 I HN 0.172 nan 8.210 nan 0.000 0.533 146 S N 2.887 118.634 115.700 0.078 0.000 2.554 146 S HA -0.080 4.390 4.470 0.000 0.000 0.290 146 S C 1.637 176.262 174.600 0.040 0.000 1.309 146 S CA 0.290 58.538 58.200 0.079 0.000 1.047 146 S CB 0.687 63.953 63.200 0.110 0.000 0.828 146 S HN 0.796 nan 8.310 nan 0.000 0.509 147 T N -0.785 113.793 114.554 0.039 0.000 3.014 147 T HA 0.194 4.544 4.350 0.000 0.000 0.263 147 T C 0.321 175.041 174.700 0.032 0.000 1.078 147 T CA 0.514 62.630 62.100 0.027 0.000 1.135 147 T CB -0.011 68.874 68.868 0.028 0.000 0.895 147 T HN 0.391 nan 8.240 nan 0.000 0.480 148 K N 1.097 121.524 120.400 0.044 0.000 2.542 148 K HA 0.575 4.895 4.320 0.000 0.000 0.259 148 K C -1.138 175.490 176.600 0.047 0.000 0.932 148 K CA -0.335 55.978 56.287 0.043 0.000 0.820 148 K CB 2.466 35.000 32.500 0.056 0.000 1.345 148 K HN 0.324 nan 8.250 nan 0.000 0.432 149 T N -1.549 113.022 114.554 0.029 0.000 2.883 149 T HA 0.796 5.146 4.350 0.000 0.000 0.301 149 T C -1.443 173.296 174.700 0.066 0.000 1.158 149 T CA -0.892 61.225 62.100 0.028 0.000 1.007 149 T CB 1.638 70.423 68.868 -0.138 0.000 1.186 149 T HN 0.333 nan 8.240 nan 0.000 0.499 150 V N 2.415 122.412 119.914 0.137 0.000 2.851 150 V HA 0.710 4.830 4.120 0.000 0.000 0.307 150 V C -2.780 173.468 176.094 0.256 0.000 1.129 150 V CA -2.197 60.211 62.300 0.180 0.000 0.932 150 V CB 2.627 34.575 31.823 0.208 0.000 1.024 150 V HN 0.979 nan 8.190 nan 0.000 0.426 151 P HA 0.453 nan 4.420 nan 0.000 0.277 151 P C -1.407 176.003 177.300 0.183 0.000 1.240 151 P CA -0.060 63.149 63.100 0.183 0.000 0.798 151 P CB 1.123 32.894 31.700 0.117 0.000 0.979 152 F N -2.034 117.841 119.950 -0.125 0.000 2.645 152 F HA 0.606 5.133 4.527 0.000 0.000 0.310 152 F C -1.264 174.416 175.800 -0.201 0.000 1.102 152 F CA -0.917 56.750 58.000 -0.554 0.000 0.952 152 F CB 0.905 39.304 39.000 -1.002 0.000 1.326 152 F HN 0.033 nan 8.300 nan 0.000 0.456 153 T N 4.075 118.658 114.554 0.048 0.000 2.749 153 T HA 0.459 4.809 4.350 0.000 0.000 0.287 153 T C -0.621 174.075 174.700 -0.007 0.000 0.970 153 T CA -0.356 61.743 62.100 -0.001 0.000 0.980 153 T CB 1.001 69.919 68.868 0.083 0.000 0.924 153 T HN 0.744 nan 8.240 nan 0.000 0.456 154 L N 3.473 124.645 121.223 -0.086 0.000 2.453 154 L HA 0.289 4.630 4.340 0.000 0.000 0.272 154 L C 0.233 176.866 176.870 -0.394 0.000 1.182 154 L CA -0.083 54.691 54.840 -0.111 0.000 0.858 154 L CB 0.488 42.609 42.059 0.103 0.000 1.120 154 L HN 0.501 nan 8.230 nan 0.000 0.474 155 D N 3.806 123.755 120.400 -0.753 0.000 2.468 155 D HA 0.042 4.682 4.640 0.000 0.000 0.218 155 D C -0.190 176.041 176.300 -0.116 0.000 1.155 155 D CA -0.214 53.539 54.000 -0.413 0.000 0.924 155 D CB -0.179 40.386 40.800 -0.392 0.000 1.029 155 D HN 0.450 nan 8.370 nan 0.000 0.515 156 N N 2.909 121.567 118.700 -0.071 0.000 2.332 156 N HA 0.025 4.765 4.740 0.000 0.000 0.274 156 N C 1.354 176.864 175.510 0.000 0.000 1.351 156 N CA 1.538 54.580 53.050 -0.014 0.000 0.875 156 N CB 0.244 38.715 38.487 -0.027 0.000 1.140 156 N HN 0.730 nan 8.380 nan 0.000 0.489 157 G N 1.823 110.641 108.800 0.030 0.000 2.234 157 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 157 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 157 G C 0.599 175.525 174.900 0.043 0.000 0.987 157 G CA 0.463 45.579 45.100 0.027 0.000 0.625 157 G HN 0.895 nan 8.290 nan 0.000 0.532 158 G N -0.649 108.183 108.800 0.054 0.000 2.621 158 G HA2 0.575 4.535 3.960 0.000 0.000 0.271 158 G HA3 0.575 4.535 3.960 0.000 0.000 0.271 158 G C 0.142 175.096 174.900 0.089 0.000 1.236 158 G CA -0.486 44.655 45.100 0.069 0.000 0.958 158 G HN 0.613 nan 8.290 nan 0.000 0.512 159 I N 0.430 121.038 120.570 0.064 0.000 2.428 159 I HA 0.507 4.677 4.170 0.000 0.000 0.296 159 I C 0.475 176.525 176.117 -0.112 0.000 0.985 159 I CA -0.529 60.754 61.300 -0.028 0.000 1.260 159 I CB 1.829 39.810 38.000 -0.032 0.000 1.389 159 I HN 0.498 nan 8.210 nan 0.000 0.484 160 A N 5.819 128.363 122.820 -0.461 0.000 2.355 160 A HA 0.648 4.968 4.320 0.000 0.000 0.317 160 A C -1.004 176.131 177.584 -0.748 0.000 1.094 160 A CA -0.777 50.736 52.037 -0.873 0.000 0.764 160 A CB 0.942 18.947 19.000 -1.658 0.000 1.230 160 A HN 0.685 nan 8.150 nan 0.000 0.448 161 N N 0.971 119.315 118.700 -0.594 0.000 2.408 161 N HA 0.540 5.280 4.740 0.000 0.000 0.280 161 N C -1.096 174.123 175.510 -0.485 0.000 1.002 161 N CA -0.212 52.582 53.050 -0.428 0.000 0.907 161 N CB 2.000 40.330 38.487 -0.261 0.000 1.161 161 N HN 0.319 nan 8.380 nan 0.000 0.488 162 V N 1.748 121.325 119.914 -0.561 0.000 2.604 162 V HA 0.498 4.618 4.120 0.000 0.000 0.305 162 V C -0.146 175.681 176.094 -0.445 0.000 1.043 162 V CA -0.787 61.166 62.300 -0.577 0.000 0.888 162 V CB 2.276 33.500 31.823 -0.998 0.000 0.995 162 V HN 0.291 nan 8.190 nan 0.000 0.429 163 V N 5.864 125.630 119.914 -0.246 0.000 2.483 163 V HA 0.541 4.661 4.120 0.000 0.000 0.297 163 V C -0.483 175.547 176.094 -0.108 0.000 1.027 163 V CA -0.304 61.900 62.300 -0.160 0.000 0.855 163 V CB 1.734 33.484 31.823 -0.121 0.000 0.995 163 V HN 0.689 nan 8.190 nan 0.000 0.424 164 I N 4.787 125.312 120.570 -0.075 0.000 2.406 164 I HA 0.560 4.730 4.170 0.000 0.000 0.290 164 I C -0.311 175.738 176.117 -0.114 0.000 0.999 164 I CA -0.544 60.740 61.300 -0.026 0.000 1.124 164 I CB 1.933 39.993 38.000 0.100 0.000 1.289 164 I HN 0.490 nan 8.210 nan 0.000 0.441 165 K N 5.383 125.595 120.400 -0.313 0.000 2.427 165 K HA 0.456 4.777 4.320 0.000 0.000 0.252 165 K C -1.941 174.386 176.600 -0.455 0.000 0.931 165 K CA -0.710 55.279 56.287 -0.497 0.000 0.793 165 K CB 2.210 34.230 32.500 -0.799 0.000 1.211 165 K HN 0.458 nan 8.250 nan 0.000 0.426 166 Y N 2.612 122.503 120.300 -0.682 0.000 2.338 166 Y HA 0.293 4.843 4.550 0.000 0.000 0.333 166 Y C -1.381 174.334 175.900 -0.309 0.000 0.968 166 Y CA -1.082 56.681 58.100 -0.562 0.000 1.123 166 Y CB 1.440 39.247 38.460 -1.087 0.000 1.165 166 Y HN 0.584 nan 8.280 nan 0.000 0.452 167 D N 4.637 124.609 120.400 -0.713 0.000 2.427 167 D HA 0.416 5.056 4.640 0.000 0.000 0.226 167 D C 0.646 176.511 176.300 -0.726 0.000 1.076 167 D CA 0.231 53.933 54.000 -0.497 0.000 0.849 167 D CB 1.638 42.303 40.800 -0.226 0.000 1.052 167 D HN 0.728 nan 8.370 nan 0.000 0.515 168 A N 3.003 125.543 122.820 -0.467 0.000 1.940 168 A HA -0.176 4.144 4.320 0.000 0.000 0.219 168 A C 2.120 179.614 177.584 -0.150 0.000 1.176 168 A CA 2.021 53.919 52.037 -0.232 0.000 0.631 168 A CB -0.646 18.382 19.000 0.047 0.000 0.814 168 A HN 0.625 nan 8.150 nan 0.000 0.446 169 S N -0.468 115.155 115.700 -0.129 0.000 2.399 169 S HA -0.148 4.322 4.470 0.000 0.000 0.231 169 S C 1.695 176.237 174.600 -0.098 0.000 1.022 169 S CA 1.980 60.129 58.200 -0.084 0.000 0.983 169 S CB -0.968 62.192 63.200 -0.067 0.000 0.803 169 S HN 0.833 nan 8.310 nan 0.000 0.480 170 T N -2.289 112.176 114.554 -0.149 0.000 3.001 170 T HA 0.379 4.729 4.350 0.000 0.000 0.251 170 T C 0.507 175.129 174.700 -0.131 0.000 1.040 170 T CA -0.001 62.023 62.100 -0.127 0.000 0.985 170 T CB -0.416 68.371 68.868 -0.135 0.000 1.011 170 T HN 0.430 nan 8.240 nan 0.000 0.509 171 K N 0.559 120.831 120.400 -0.214 0.000 3.281 171 K HA -0.120 4.200 4.320 0.000 0.000 0.295 171 K C -0.519 176.039 176.600 -0.070 0.000 1.233 171 K CA 0.448 56.656 56.287 -0.132 0.000 0.866 171 K CB -2.069 30.450 32.500 0.032 0.000 1.265 171 K HN 0.547 nan 8.250 nan 0.000 0.482 172 I N 1.571 122.026 120.570 -0.191 0.000 2.365 172 I HA 0.157 4.327 4.170 0.000 0.000 0.291 172 I C 0.048 176.224 176.117 0.099 0.000 1.004 172 I CA -0.882 60.392 61.300 -0.044 0.000 1.311 172 I CB 0.822 38.743 38.000 -0.130 0.000 1.401 172 I HN -0.007 nan 8.210 nan 0.000 0.491 173 L N 8.492 129.872 121.223 0.262 0.000 2.294 173 L HA 0.416 4.756 4.340 0.000 0.000 0.283 173 L C -0.646 176.409 176.870 0.309 0.000 1.015 173 L CA -0.003 55.046 54.840 0.348 0.000 0.831 173 L CB 0.407 42.671 42.059 0.343 0.000 1.217 173 L HN 0.582 nan 8.230 nan 0.000 0.420 174 H N 3.252 122.354 119.070 0.054 0.000 2.495 174 H HA 0.779 5.335 4.556 0.000 0.000 0.348 174 H C -0.785 174.578 175.328 0.059 0.000 1.113 174 H CA -1.331 54.744 56.048 0.044 0.000 1.195 174 H CB 1.866 31.632 29.762 0.007 0.000 1.521 174 H HN 0.452 nan 8.280 nan 0.000 0.509 175 V N 2.130 122.133 119.914 0.149 0.000 2.709 175 V HA 0.662 4.782 4.120 0.000 0.000 0.308 175 V C -1.286 174.865 176.094 0.095 0.000 1.062 175 V CA -0.667 61.692 62.300 0.097 0.000 0.901 175 V CB 1.655 33.562 31.823 0.140 0.000 1.003 175 V HN 0.681 nan 8.190 nan 0.000 0.425 176 V N 6.431 126.372 119.914 0.045 0.000 2.540 176 V HA 0.637 4.757 4.120 0.000 0.000 0.302 176 V C -0.580 175.507 176.094 -0.013 0.000 1.035 176 V CA -0.555 61.763 62.300 0.030 0.000 0.873 176 V CB 1.503 33.322 31.823 -0.008 0.000 0.992 176 V HN 0.984 nan 8.190 nan 0.000 0.428 177 L N 6.111 127.340 121.223 0.010 0.000 2.349 177 L HA 0.844 5.184 4.340 0.000 0.000 0.278 177 L C -0.890 175.889 176.870 -0.151 0.000 0.996 177 L CA -0.052 54.717 54.840 -0.119 0.000 0.825 177 L CB 1.807 43.827 42.059 -0.066 0.000 1.243 177 L HN 0.453 nan 8.230 nan 0.000 0.412 178 V N 5.379 125.087 119.914 -0.344 0.000 2.656 178 V HA 0.480 4.600 4.120 0.000 0.000 0.307 178 V C -0.940 174.892 176.094 -0.437 0.000 1.051 178 V CA -0.323 61.823 62.300 -0.257 0.000 0.893 178 V CB 1.834 33.563 31.823 -0.156 0.000 0.999 178 V HN 0.536 nan 8.190 nan 0.000 0.426 179 F N 6.251 126.196 119.950 -0.009 0.000 2.307 179 F HA 0.409 4.936 4.527 0.000 0.000 0.369 179 F C -1.107 174.680 175.800 -0.022 0.000 1.076 179 F CA -2.256 55.730 58.000 -0.024 0.000 1.149 179 F CB 1.451 40.485 39.000 0.056 0.000 1.410 179 F HN 0.370 nan 8.300 nan 0.000 0.481 180 P HA -0.221 nan 4.420 nan 0.000 0.216 180 P C 1.444 178.781 177.300 0.062 0.000 1.154 180 P CA 1.533 64.657 63.100 0.040 0.000 0.865 180 P CB 0.309 32.009 31.700 0.000 0.000 0.789 181 S N -0.319 115.430 115.700 0.082 0.000 2.419 181 S HA -0.033 4.437 4.470 0.000 0.000 0.233 181 S C 1.932 176.569 174.600 0.062 0.000 1.016 181 S CA 0.992 59.229 58.200 0.061 0.000 0.974 181 S CB -0.641 62.592 63.200 0.055 0.000 0.786 181 S HN 0.193 nan 8.310 nan 0.000 0.492 182 L N -0.284 120.998 121.223 0.099 0.000 2.556 182 L HA 0.307 4.647 4.340 0.000 0.000 0.226 182 L C 1.765 178.682 176.870 0.078 0.000 1.089 182 L CA 0.406 55.296 54.840 0.082 0.000 0.864 182 L CB -0.460 41.654 42.059 0.091 0.000 1.067 182 L HN 0.438 nan 8.230 nan 0.000 0.477 183 G N 1.298 110.150 108.800 0.086 0.000 2.155 183 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 183 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 183 G C 0.442 175.364 174.900 0.036 0.000 0.983 183 G CA 0.556 45.685 45.100 0.047 0.000 0.676 183 G HN 0.421 nan 8.290 nan 0.000 0.528 184 T N -0.966 113.642 114.554 0.090 0.000 2.910 184 T HA 0.700 5.050 4.350 0.000 0.000 0.293 184 T C 0.166 174.824 174.700 -0.070 0.000 1.015 184 T CA -0.452 61.654 62.100 0.009 0.000 1.094 184 T CB 2.227 71.179 68.868 0.141 0.000 0.968 184 T HN 0.573 nan 8.240 nan 0.000 0.521 185 I N 2.144 122.529 120.570 -0.308 0.000 2.499 185 I HA 0.401 4.572 4.170 0.000 0.000 0.288 185 I C -1.318 174.530 176.117 -0.449 0.000 1.048 185 I CA -1.132 60.021 61.300 -0.245 0.000 1.062 185 I CB 1.777 39.701 38.000 -0.128 0.000 1.238 185 I HN 0.654 nan 8.210 nan 0.000 0.426 186 Y N 3.117 123.455 120.300 0.064 0.000 2.409 186 Y HA 0.613 5.163 4.550 0.000 0.000 0.343 186 Y C 0.255 176.193 175.900 0.065 0.000 0.973 186 Y CA -0.776 57.382 58.100 0.096 0.000 1.064 186 Y CB 2.379 40.927 38.460 0.146 0.000 1.207 186 Y HN 0.389 nan 8.280 nan 0.000 0.452 187 T N 4.673 119.352 114.554 0.208 0.000 2.893 187 T HA 0.766 5.116 4.350 0.000 0.000 0.293 187 T C -1.591 173.199 174.700 0.149 0.000 1.027 187 T CA -0.526 61.661 62.100 0.146 0.000 0.988 187 T CB 0.849 69.773 68.868 0.093 0.000 1.043 187 T HN 0.674 nan 8.240 nan 0.000 0.461 188 I N 2.802 123.454 120.570 0.136 0.000 2.841 188 I HA 0.787 4.957 4.170 0.000 0.000 0.298 188 I C -1.647 174.545 176.117 0.125 0.000 1.304 188 I CA -0.630 60.744 61.300 0.123 0.000 1.019 188 I CB 1.857 39.932 38.000 0.124 0.000 1.282 188 I HN 0.897 nan 8.210 nan 0.000 0.432 189 A N 4.406 127.289 122.820 0.105 0.000 2.594 189 A HA 0.811 5.132 4.320 0.000 0.000 0.295 189 A C -1.934 175.702 177.584 0.087 0.000 1.071 189 A CA -0.374 51.730 52.037 0.110 0.000 0.685 189 A CB 1.990 21.036 19.000 0.076 0.000 1.285 189 A HN 0.677 nan 8.150 nan 0.000 0.405 190 D N -0.394 120.065 120.400 0.099 0.000 2.639 190 D HA 0.478 5.118 4.640 0.000 0.000 0.271 190 D C -1.405 174.951 176.300 0.094 0.000 1.254 190 D CA -0.297 53.752 54.000 0.081 0.000 0.810 190 D CB 1.320 42.170 40.800 0.084 0.000 1.351 190 D HN 0.462 nan 8.370 nan 0.000 0.427 191 I N 1.354 121.968 120.570 0.073 0.000 2.315 191 I HA 0.421 4.591 4.170 0.000 0.000 0.291 191 I C -0.442 175.739 176.117 0.106 0.000 1.006 191 I CA -0.640 60.708 61.300 0.081 0.000 1.265 191 I CB 1.363 39.388 38.000 0.041 0.000 1.387 191 I HN 0.037 nan 8.210 nan 0.000 0.475 192 V N 5.147 125.165 119.914 0.173 0.000 2.623 192 V HA 0.247 4.367 4.120 0.000 0.000 0.304 192 V C -0.589 175.615 176.094 0.183 0.000 1.054 192 V CA -0.681 61.711 62.300 0.153 0.000 0.882 192 V CB 2.181 34.093 31.823 0.150 0.000 1.002 192 V HN 0.606 nan 8.190 nan 0.000 0.424 193 D N 4.107 124.558 120.400 0.086 0.000 2.479 193 D HA 0.342 4.982 4.640 0.000 0.000 0.218 193 D C 1.123 177.416 176.300 -0.012 0.000 1.131 193 D CA -0.156 53.879 54.000 0.058 0.000 0.916 193 D CB 1.228 42.027 40.800 -0.002 0.000 1.022 193 D HN 0.463 nan 8.370 nan 0.000 0.515 194 L N 2.926 124.139 121.223 -0.016 0.000 2.043 194 L HA -0.200 4.140 4.340 0.000 0.000 0.212 194 L C 2.462 179.236 176.870 -0.159 0.000 1.075 194 L CA 1.122 55.919 54.840 -0.072 0.000 0.752 194 L CB -0.306 41.708 42.059 -0.075 0.000 0.891 194 L HN 0.360 nan 8.230 nan 0.000 0.432 195 K N -0.151 120.043 120.400 -0.344 0.000 2.152 195 K HA -0.267 4.053 4.320 0.000 0.000 0.206 195 K C 2.158 178.423 176.600 -0.560 0.000 1.048 195 K CA 1.506 57.277 56.287 -0.859 0.000 0.933 195 K CB 0.090 32.111 32.500 -0.799 0.000 0.721 195 K HN 0.136 nan 8.250 nan 0.000 0.447 196 Q N -0.355 119.283 119.800 -0.270 0.000 2.269 196 Q HA -0.037 4.303 4.340 0.000 0.000 0.201 196 Q C 1.706 177.663 176.000 -0.072 0.000 0.946 196 Q CA 1.001 56.713 55.803 -0.151 0.000 0.877 196 Q CB 0.657 29.336 28.738 -0.098 0.000 0.963 196 Q HN 0.352 nan 8.270 nan 0.000 0.472 197 V N -3.593 116.292 119.914 -0.049 0.000 3.455 197 V HA 0.381 4.501 4.120 0.000 0.000 0.250 197 V C 0.486 176.617 176.094 0.062 0.000 1.230 197 V CA 0.029 62.328 62.300 -0.001 0.000 1.105 197 V CB 0.202 32.014 31.823 -0.018 0.000 0.850 197 V HN 0.020 nan 8.190 nan 0.000 0.461 198 L N 1.978 123.262 121.223 0.101 0.000 2.319 198 L HA 0.632 4.972 4.340 0.000 0.000 0.267 198 L C -2.372 174.730 176.870 0.387 0.000 1.011 198 L CA -2.132 52.828 54.840 0.201 0.000 0.818 198 L CB 2.260 44.434 42.059 0.191 0.000 1.316 198 L HN 0.022 nan 8.230 nan 0.000 0.432 199 P HA 0.136 nan 4.420 nan 0.000 0.276 199 P C -0.194 177.239 177.300 0.220 0.000 1.261 199 P CA -0.369 62.912 63.100 0.302 0.000 0.800 199 P CB 0.920 32.691 31.700 0.119 0.000 1.066 200 E N -0.524 119.502 120.200 -0.291 0.000 2.118 200 E HA -0.063 4.287 4.350 0.000 0.000 0.195 200 E C 0.317 176.772 176.600 -0.241 0.000 0.992 200 E CA 1.179 57.142 56.400 -0.727 0.000 0.804 200 E CB -0.078 29.101 29.700 -0.869 0.000 0.741 200 E HN 0.330 nan 8.360 nan 0.000 0.458 201 S N -0.003 115.623 115.700 -0.125 0.000 2.472 201 S HA 0.459 4.929 4.470 0.000 0.000 0.303 201 S C -0.392 174.197 174.600 -0.017 0.000 1.099 201 S CA -0.822 57.345 58.200 -0.055 0.000 1.077 201 S CB 1.869 65.030 63.200 -0.065 0.000 1.031 201 S HN 0.154 nan 8.310 nan 0.000 0.487 202 V N 1.212 121.118 119.914 -0.013 0.000 3.165 202 V HA 0.688 4.808 4.120 0.000 0.000 0.309 202 V C -1.107 174.941 176.094 -0.077 0.000 1.267 202 V CA -1.167 61.113 62.300 -0.034 0.000 1.067 202 V CB 1.751 33.563 31.823 -0.019 0.000 1.082 202 V HN 0.801 nan 8.190 nan 0.000 0.451 203 N N -0.508 118.111 118.700 -0.135 0.000 2.319 203 N HA 0.788 5.528 4.740 0.000 0.000 0.305 203 N C -1.106 174.188 175.510 -0.360 0.000 1.103 203 N CA -0.706 52.233 53.050 -0.186 0.000 0.815 203 N CB 2.466 40.847 38.487 -0.177 0.000 1.288 203 N HN 0.922 nan 8.380 nan 0.000 0.493 204 V N -1.237 118.463 119.914 -0.355 0.000 2.769 204 V HA 1.053 5.173 4.120 0.000 0.000 0.312 204 V C 0.339 176.146 176.094 -0.480 0.000 1.061 204 V CA -0.379 61.595 62.300 -0.544 0.000 0.931 204 V CB 1.036 32.601 31.823 -0.429 0.000 1.010 204 V HN 0.842 nan 8.190 nan 0.000 0.433 205 G N 1.935 110.138 108.800 -0.994 0.000 2.348 205 G HA2 0.579 4.539 3.960 0.000 0.000 0.296 205 G HA3 0.579 4.539 3.960 0.000 0.000 0.296 205 G C -1.953 172.284 174.900 -1.106 0.000 1.258 205 G CA -0.687 43.889 45.100 -0.873 0.000 0.868 205 G HN 0.745 nan 8.290 nan 0.000 0.488 206 F N -0.110 119.695 119.950 -0.242 0.000 2.579 206 F HA 0.880 5.407 4.527 0.000 0.000 0.324 206 F C 0.534 176.372 175.800 0.063 0.000 1.058 206 F CA -0.819 57.116 58.000 -0.109 0.000 0.944 206 F CB 2.606 41.395 39.000 -0.352 0.000 1.245 206 F HN 0.567 nan 8.300 nan 0.000 0.477 207 S N 0.555 116.343 115.700 0.145 0.000 2.535 207 S HA 0.897 5.367 4.470 0.000 0.000 0.272 207 S C -1.534 173.016 174.600 -0.083 0.000 1.149 207 S CA -0.244 57.938 58.200 -0.029 0.000 0.888 207 S CB 1.391 64.439 63.200 -0.254 0.000 1.110 207 S HN 1.158 nan 8.310 nan 0.000 0.463 208 A N 1.837 124.595 122.820 -0.104 0.000 2.602 208 A HA 1.032 5.352 4.320 0.000 0.000 0.290 208 A C -1.022 176.476 177.584 -0.142 0.000 1.114 208 A CA -0.206 51.699 52.037 -0.220 0.000 0.683 208 A CB 1.196 19.941 19.000 -0.425 0.000 1.281 208 A HN 1.885 nan 8.150 nan 0.000 0.416 209 A N -0.152 122.560 122.820 -0.180 0.000 2.604 209 A HA 0.882 5.203 4.320 0.000 0.000 0.295 209 A C -0.212 177.414 177.584 0.069 0.000 1.067 209 A CA 0.201 52.220 52.037 -0.029 0.000 0.683 209 A CB 0.944 19.939 19.000 -0.009 0.000 1.281 209 A HN 2.121 nan 8.150 nan 0.000 0.407 210 T N -0.937 113.689 114.554 0.121 0.000 2.919 210 T HA 0.724 5.074 4.350 0.000 0.000 0.282 210 T C 0.821 175.564 174.700 0.072 0.000 1.020 210 T CA -0.101 62.112 62.100 0.187 0.000 0.994 210 T CB 0.948 69.954 68.868 0.230 0.000 1.180 210 T HN 1.944 nan 8.240 nan 0.000 0.566 211 G N 0.365 109.228 108.800 0.104 0.000 2.187 211 G HA2 0.208 4.168 3.960 0.000 0.000 0.239 211 G HA3 0.208 4.168 3.960 0.000 0.000 0.239 211 G C -0.297 174.570 174.900 -0.055 0.000 1.200 211 G CA -0.091 45.027 45.100 0.029 0.000 0.888 211 G HN 0.932 nan 8.290 nan 0.000 0.482 212 D N 2.287 122.588 120.400 -0.164 0.000 2.304 212 D HA 0.295 4.935 4.640 0.000 0.000 0.250 212 D C -1.029 175.094 176.300 -0.295 0.000 1.107 212 D CA -1.574 52.282 54.000 -0.240 0.000 0.885 212 D CB 1.427 42.113 40.800 -0.190 0.000 1.192 212 D HN 0.061 nan 8.370 nan 0.000 0.436 213 P HA -0.184 nan 4.420 nan 0.000 0.217 213 P C 1.113 178.319 177.300 -0.157 0.000 1.148 213 P CA 1.184 63.870 63.100 -0.691 0.000 0.828 213 P CB 0.012 31.291 31.700 -0.702 0.000 0.783 214 S N -1.315 114.312 115.700 -0.123 0.000 2.465 214 S HA -0.089 4.381 4.470 0.000 0.000 0.241 214 S C 2.136 176.745 174.600 0.015 0.000 1.000 214 S CA 1.298 59.476 58.200 -0.036 0.000 0.964 214 S CB -1.704 61.471 63.200 -0.041 0.000 0.763 214 S HN 0.234 nan 8.310 nan 0.000 0.512 215 G N 1.011 109.827 108.800 0.027 0.000 2.572 215 G HA2 0.090 4.050 3.960 0.000 0.000 0.216 215 G HA3 0.090 4.050 3.960 0.000 0.000 0.216 215 G C 0.529 175.528 174.900 0.165 0.000 1.133 215 G CA 0.002 45.147 45.100 0.076 0.000 0.791 215 G HN 0.557 nan 8.290 nan 0.000 0.538 216 K N -1.061 119.487 120.400 0.248 0.000 3.069 216 K HA -0.147 4.173 4.320 0.000 0.000 0.267 216 K C -0.498 176.200 176.600 0.165 0.000 1.082 216 K CA 0.747 57.190 56.287 0.261 0.000 0.782 216 K CB -0.836 31.744 32.500 0.134 0.000 1.230 216 K HN 0.315 nan 8.250 nan 0.000 0.488 217 Q N 0.182 120.111 119.800 0.216 0.000 2.337 217 Q HA 0.230 4.570 4.340 0.000 0.000 0.264 217 Q C 0.345 176.284 176.000 -0.102 0.000 1.007 217 Q CA -0.250 55.555 55.803 0.003 0.000 0.727 217 Q CB 1.467 30.228 28.738 0.039 0.000 1.256 217 Q HN 0.165 nan 8.270 nan 0.000 0.467 218 R N 0.843 121.025 120.500 -0.529 0.000 2.235 218 R HA 0.006 4.346 4.340 0.000 0.000 0.213 218 R C 0.764 176.821 176.300 -0.406 0.000 1.059 218 R CA 0.620 56.224 56.100 -0.827 0.000 0.997 218 R CB 0.415 30.092 30.300 -1.038 0.000 0.884 218 R HN 0.365 nan 8.270 nan 0.000 0.462 219 N N 0.735 119.243 118.700 -0.321 0.000 2.467 219 N HA 0.006 4.746 4.740 0.000 0.000 0.184 219 N C 0.003 175.556 175.510 0.072 0.000 1.106 219 N CA 0.345 53.252 53.050 -0.238 0.000 0.892 219 N CB 0.425 38.734 38.487 -0.296 0.000 0.969 219 N HN 0.086 nan 8.380 nan 0.000 0.454 220 A N 0.656 123.536 122.820 0.100 0.000 3.030 220 A HA 0.328 4.649 4.320 0.000 0.000 0.273 220 A C 0.488 178.218 177.584 0.244 0.000 1.841 220 A CA 0.218 52.394 52.037 0.232 0.000 1.479 220 A CB -0.504 18.651 19.000 0.258 0.000 1.048 220 A HN 0.073 nan 8.150 nan 0.000 0.612 221 T N 0.266 114.976 114.554 0.259 0.000 2.749 221 T HA 0.625 4.975 4.350 0.000 0.000 0.310 221 T C -1.465 173.334 174.700 0.165 0.000 1.496 221 T CA 0.017 62.262 62.100 0.241 0.000 1.006 221 T CB 1.270 70.304 68.868 0.276 0.000 1.457 221 T HN 0.881 nan 8.240 nan 0.000 0.497 222 E N -0.544 119.690 120.200 0.057 0.000 2.429 222 E HA 0.477 4.827 4.350 0.000 0.000 0.277 222 E C -1.324 175.122 176.600 -0.257 0.000 1.130 222 E CA -1.162 55.175 56.400 -0.105 0.000 0.875 222 E CB 0.430 30.057 29.700 -0.122 0.000 1.443 222 E HN 0.710 nan 8.360 nan 0.000 0.444 223 T N -1.574 112.809 114.554 -0.284 0.000 2.918 223 T HA 0.547 4.897 4.350 0.000 0.000 0.283 223 T C -0.532 173.879 174.700 -0.481 0.000 1.001 223 T CA -0.567 61.381 62.100 -0.253 0.000 1.041 223 T CB 0.685 69.493 68.868 -0.099 0.000 1.028 223 T HN 0.571 nan 8.240 nan 0.000 0.511 224 H N 0.227 119.308 119.070 0.019 0.000 2.651 224 H HA 0.368 4.925 4.556 0.000 0.000 0.252 224 H C -1.170 174.126 175.328 -0.054 0.000 1.365 224 H CA -0.821 55.217 56.048 -0.018 0.000 1.539 224 H CB 0.384 30.125 29.762 -0.034 0.000 1.621 224 H HN 0.554 nan 8.280 nan 0.000 0.526 225 D N 2.465 122.900 120.400 0.058 0.000 2.168 225 D HA 0.247 4.887 4.640 0.000 0.000 0.246 225 D C 0.159 176.461 176.300 0.004 0.000 1.050 225 D CA -0.467 53.538 54.000 0.008 0.000 0.857 225 D CB 2.089 42.911 40.800 0.036 0.000 1.169 225 D HN 0.310 nan 8.370 nan 0.000 0.453 226 I N 3.039 123.523 120.570 -0.143 0.000 2.339 226 I HA 0.078 4.248 4.170 0.000 0.000 0.290 226 I C 1.023 177.212 176.117 0.120 0.000 0.994 226 I CA -0.511 60.690 61.300 -0.165 0.000 1.191 226 I CB 1.608 39.198 38.000 -0.684 0.000 1.343 226 I HN 0.203 nan 8.210 nan 0.000 0.458 227 L N 4.016 125.393 121.223 0.257 0.000 2.202 227 L HA 0.132 4.472 4.340 0.000 0.000 0.205 227 L C 1.015 178.126 176.870 0.401 0.000 1.083 227 L CA 0.989 56.020 54.840 0.319 0.000 0.790 227 L CB -0.980 41.185 42.059 0.176 0.000 0.942 227 L HN 0.731 nan 8.230 nan 0.000 0.452 228 S N -2.953 112.992 115.700 0.409 0.000 2.607 228 S HA 0.588 5.059 4.470 0.000 0.000 0.273 228 S C -1.940 173.037 174.600 0.629 0.000 1.148 228 S CA -0.692 57.709 58.200 0.336 0.000 0.833 228 S CB 2.673 65.997 63.200 0.207 0.000 1.130 228 S HN 0.142 nan 8.310 nan 0.000 0.470 229 W N 1.886 123.436 121.300 0.417 0.000 3.827 229 W HA 0.630 5.290 4.660 0.000 0.000 0.307 229 W C -1.504 175.322 176.519 0.511 0.000 1.204 229 W CA -0.360 57.345 57.345 0.600 0.000 1.250 229 W CB 1.391 31.364 29.460 0.855 0.000 1.281 229 W HN 1.212 nan 8.180 nan 0.000 0.494 230 S N 4.829 120.740 115.700 0.351 0.000 2.542 230 S HA 0.882 5.352 4.470 0.000 0.000 0.293 230 S C -1.590 172.845 174.600 -0.275 0.000 1.089 230 S CA -0.594 57.543 58.200 -0.106 0.000 0.961 230 S CB 2.554 65.731 63.200 -0.038 0.000 1.062 230 S HN 0.595 nan 8.310 nan 0.000 0.483 231 F N 1.150 120.532 119.950 -0.946 0.000 2.591 231 F HA 0.761 5.288 4.527 0.000 0.000 0.309 231 F C -0.718 174.664 175.800 -0.696 0.000 1.098 231 F CA -0.103 57.366 58.000 -0.884 0.000 0.937 231 F CB 2.209 40.297 39.000 -1.520 0.000 1.250 231 F HN 0.823 nan 8.300 nan 0.000 0.447 232 S N 3.626 118.684 115.700 -1.070 0.000 2.572 232 S HA 0.896 5.366 4.470 0.000 0.000 0.274 232 S C -1.684 172.535 174.600 -0.635 0.000 1.150 232 S CA -0.094 57.731 58.200 -0.625 0.000 0.944 232 S CB 1.228 64.216 63.200 -0.352 0.000 1.071 232 S HN 1.259 nan 8.310 nan 0.000 0.479 233 A N 2.791 125.445 122.820 -0.278 0.000 2.486 233 A HA 0.853 5.173 4.320 0.000 0.000 0.300 233 A C -0.891 176.717 177.584 0.041 0.000 1.048 233 A CA -0.626 51.385 52.037 -0.043 0.000 0.696 233 A CB 1.977 21.059 19.000 0.137 0.000 1.278 233 A HN 0.700 nan 8.150 nan 0.000 0.405 234 S N 1.329 117.078 115.700 0.081 0.000 2.605 234 S HA 0.515 4.985 4.470 0.000 0.000 0.308 234 S C -0.958 173.706 174.600 0.106 0.000 1.113 234 S CA -0.346 57.896 58.200 0.071 0.000 1.049 234 S CB 1.057 64.279 63.200 0.037 0.000 1.001 234 S HN 0.616 nan 8.310 nan 0.000 0.480 235 L N 6.132 127.416 121.223 0.101 0.000 2.297 235 L HA 0.345 4.685 4.340 0.000 0.000 0.277 235 L C -1.257 175.663 176.870 0.083 0.000 1.040 235 L CA -2.278 52.629 54.840 0.113 0.000 0.867 235 L CB 1.520 43.646 42.059 0.112 0.000 1.244 235 L HN 0.488 nan 8.230 nan 0.000 0.433 236 P HA -0.161 nan 4.420 nan 0.000 0.218 236 P C 0.810 178.143 177.300 0.055 0.000 1.150 236 P CA 0.727 63.862 63.100 0.059 0.000 0.841 236 P CB 0.159 31.893 31.700 0.057 0.000 0.784 237 G N 0.000 108.841 108.800 0.068 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 0.058 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925