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 3m7n_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRFVMPGDRI GSAEEYVKGE GVYEEGGELF AAVAGKLIIK DRVAKVESIS DATA SEQUENCE PIPEIVKGDV VLGRVVDLRN SIALIEVSSK KGENRGPSNR GIGILHVSNV DATA SEQUENCE DEGYVKEISE AVGYLDILKA RVIGDNLRLS TKEEEMGVLR ALCSNCKTEM DATA SEQUENCE VREGDILKCP ECGRVEKRKI STDYGKGEW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.654 32.600 0.091 0.000 1.302 2 R N 1.964 122.509 120.500 0.076 0.000 2.334 2 R HA 0.186 4.526 4.340 -0.000 0.000 0.216 2 R C -0.010 176.339 176.300 0.081 0.000 0.905 2 R CA 0.016 56.147 56.100 0.051 0.000 1.064 2 R CB 0.259 30.578 30.300 0.032 0.000 1.046 2 R HN 0.486 nan 8.270 nan 0.000 0.508 3 F N 2.486 122.428 119.950 -0.012 0.000 2.578 3 F HA 0.097 4.624 4.527 -0.000 0.000 0.376 3 F C 0.184 175.981 175.800 -0.005 0.000 1.085 3 F CA -0.702 57.294 58.000 -0.007 0.000 1.260 3 F CB 0.580 39.579 39.000 -0.002 0.000 1.095 3 F HN -0.258 nan 8.300 nan 0.000 0.573 4 V N 5.550 124.992 119.914 -0.786 0.000 2.914 4 V HA 0.604 4.724 4.120 -0.000 0.000 0.314 4 V C -0.545 175.008 176.094 -0.901 0.000 1.084 4 V CA -1.269 60.621 62.300 -0.682 0.000 0.963 4 V CB 2.002 33.645 31.823 -0.300 0.000 1.025 4 V HN 0.775 nan 8.190 nan 0.000 0.432 5 M N 3.049 122.343 119.600 -0.509 0.000 2.528 5 M HA 0.559 5.039 4.480 -0.000 0.000 0.318 5 M C -2.678 173.557 176.300 -0.109 0.000 1.195 5 M CA -2.304 52.835 55.300 -0.267 0.000 1.000 5 M CB 1.515 34.047 32.600 -0.113 0.000 1.615 5 M HN 0.515 nan 8.290 nan 0.000 0.469 6 P HA 0.150 nan 4.420 nan 0.000 0.267 6 P C 0.652 177.997 177.300 0.075 0.000 1.205 6 P CA 0.786 63.915 63.100 0.048 0.000 0.765 6 P CB 0.659 32.388 31.700 0.048 0.000 0.828 7 G N 2.541 111.431 108.800 0.150 0.000 2.254 7 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.225 7 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.225 7 G C -0.152 174.877 174.900 0.214 0.000 1.003 7 G CA -0.291 44.896 45.100 0.145 0.000 0.622 7 G HN 0.513 nan 8.290 nan 0.000 0.507 8 D N 1.104 121.576 120.400 0.121 0.000 2.424 8 D HA 0.352 4.992 4.640 -0.000 0.000 0.244 8 D C 0.876 177.223 176.300 0.078 0.000 1.134 8 D CA 0.005 54.050 54.000 0.076 0.000 0.881 8 D CB 0.653 41.435 40.800 -0.031 0.000 1.191 8 D HN 0.385 nan 8.370 nan 0.000 0.445 9 R N 2.720 123.226 120.500 0.011 0.000 2.347 9 R HA 0.170 4.510 4.340 -0.000 0.000 0.304 9 R C 0.978 177.140 176.300 -0.229 0.000 1.072 9 R CA -0.207 55.740 56.100 -0.254 0.000 0.980 9 R CB 0.390 30.551 30.300 -0.233 0.000 0.986 9 R HN 0.493 nan 8.270 nan 0.000 0.448 10 I N 1.945 122.331 120.570 -0.306 0.000 2.628 10 I HA 0.212 4.382 4.170 -0.000 0.000 0.255 10 I C 1.115 177.161 176.117 -0.119 0.000 1.119 10 I CA 0.720 61.891 61.300 -0.214 0.000 1.448 10 I CB 0.316 38.171 38.000 -0.241 0.000 1.133 10 I HN 0.800 nan 8.210 nan 0.000 0.438 11 G N 0.028 108.754 108.800 -0.123 0.000 2.321 11 G HA2 0.200 4.160 3.960 -0.000 0.000 0.298 11 G HA3 0.200 4.160 3.960 -0.000 0.000 0.298 11 G C -0.911 173.955 174.900 -0.057 0.000 1.385 11 G CA -0.182 44.937 45.100 0.033 0.000 0.856 11 G HN 0.138 nan 8.290 nan 0.000 0.584 12 S N -0.371 115.288 115.700 -0.069 0.000 2.584 12 S HA 0.519 4.989 4.470 -0.000 0.000 0.270 12 S C 1.777 176.338 174.600 -0.065 0.000 1.346 12 S CA 0.899 59.044 58.200 -0.091 0.000 1.018 12 S CB 1.516 64.660 63.200 -0.093 0.000 0.899 12 S HN 2.172 nan 8.310 nan 0.000 0.542 13 A N 1.480 124.270 122.820 -0.050 0.000 2.121 13 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 13 A C 1.946 179.506 177.584 -0.041 0.000 1.154 13 A CA 1.332 53.356 52.037 -0.022 0.000 0.679 13 A CB -0.779 18.218 19.000 -0.004 0.000 0.795 13 A HN 0.957 nan 8.150 nan 0.000 0.458 14 E N -0.119 120.036 120.200 -0.074 0.000 2.076 14 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 14 E C 1.888 178.389 176.600 -0.165 0.000 0.979 14 E CA 1.061 57.405 56.400 -0.092 0.000 0.807 14 E CB -0.149 29.500 29.700 -0.085 0.000 0.761 14 E HN 0.709 nan 8.360 nan 0.000 0.454 15 E N -0.169 119.866 120.200 -0.274 0.000 2.038 15 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 15 E C -0.027 176.184 176.600 -0.649 0.000 1.000 15 E CA 1.175 57.224 56.400 -0.586 0.000 0.803 15 E CB 0.004 29.156 29.700 -0.913 0.000 0.750 15 E HN 0.240 nan 8.360 nan 0.000 0.448 16 Y N -1.091 119.180 120.300 -0.049 0.000 2.570 16 Y HA 0.396 4.945 4.550 -0.000 0.000 0.345 16 Y C -0.249 175.629 175.900 -0.035 0.000 1.014 16 Y CA -1.320 56.755 58.100 -0.043 0.000 1.063 16 Y CB 1.341 39.769 38.460 -0.053 0.000 1.272 16 Y HN -0.314 nan 8.280 nan 0.000 0.477 17 V N 2.410 122.415 119.914 0.152 0.000 2.465 17 V HA 0.159 4.279 4.120 -0.000 0.000 0.279 17 V C 0.058 176.192 176.094 0.067 0.000 1.045 17 V CA -1.160 61.188 62.300 0.080 0.000 0.938 17 V CB 1.106 32.963 31.823 0.056 0.000 0.986 17 V HN 0.649 nan 8.190 nan 0.000 0.467 18 K N 3.986 124.415 120.400 0.049 0.000 2.379 18 K HA 0.424 4.743 4.320 -0.000 0.000 0.284 18 K C 0.303 176.920 176.600 0.029 0.000 1.044 18 K CA 0.134 56.441 56.287 0.034 0.000 0.974 18 K CB 0.691 33.217 32.500 0.043 0.000 0.962 18 K HN 0.837 nan 8.250 nan 0.000 0.474 19 G N 2.721 111.530 108.800 0.015 0.000 3.119 19 G HA2 0.135 4.095 3.960 -0.000 0.000 0.206 19 G HA3 0.135 4.095 3.960 -0.000 0.000 0.206 19 G C -1.075 173.836 174.900 0.019 0.000 1.313 19 G CA -0.551 44.557 45.100 0.015 0.000 1.010 19 G HN 0.700 nan 8.290 nan 0.000 0.578 20 E N -0.520 119.689 120.200 0.015 0.000 2.414 20 E HA 0.404 4.754 4.350 -0.000 0.000 0.263 20 E C 1.104 177.717 176.600 0.021 0.000 1.000 20 E CA 1.383 57.796 56.400 0.021 0.000 0.914 20 E CB 0.334 30.043 29.700 0.016 0.000 0.948 20 E HN 1.439 nan 8.360 nan 0.000 0.444 21 G N 2.374 111.196 108.800 0.037 0.000 2.143 21 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.249 21 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.249 21 G C -0.230 174.708 174.900 0.064 0.000 0.981 21 G CA 0.153 45.280 45.100 0.044 0.000 0.665 21 G HN 0.516 nan 8.290 nan 0.000 0.528 22 V N 0.367 120.326 119.914 0.074 0.000 2.823 22 V HA 0.812 4.931 4.120 -0.000 0.000 0.312 22 V C -0.175 176.015 176.094 0.159 0.000 1.072 22 V CA -0.685 61.657 62.300 0.070 0.000 0.937 22 V CB 1.953 33.773 31.823 -0.005 0.000 1.013 22 V HN 0.750 nan 8.190 nan 0.000 0.430 23 Y N 0.711 121.066 120.300 0.092 0.000 2.605 23 Y HA 0.862 5.412 4.550 -0.000 0.000 0.343 23 Y C -0.637 175.363 175.900 0.167 0.000 1.036 23 Y CA -1.087 57.074 58.100 0.101 0.000 1.065 23 Y CB 1.661 40.164 38.460 0.073 0.000 1.288 23 Y HN 0.568 nan 8.280 nan 0.000 0.481 24 E N 1.841 122.202 120.200 0.269 0.000 2.212 24 E HA 0.403 4.752 4.350 -0.000 0.000 0.268 24 E C -1.793 174.998 176.600 0.318 0.000 0.902 24 E CA -0.626 55.892 56.400 0.197 0.000 0.779 24 E CB 2.090 31.863 29.700 0.122 0.000 1.172 24 E HN 0.915 nan 8.360 nan 0.000 0.409 25 E N 1.755 122.140 120.200 0.309 0.000 2.343 25 E HA 0.396 4.746 4.350 -0.000 0.000 0.286 25 E C -0.308 176.434 176.600 0.237 0.000 0.915 25 E CA 0.068 56.630 56.400 0.269 0.000 0.784 25 E CB 0.785 30.655 29.700 0.285 0.000 1.251 25 E HN 0.699 nan 8.360 nan 0.000 0.407 26 G N 2.762 111.649 108.800 0.145 0.000 2.283 26 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.280 26 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.280 26 G C 0.938 175.896 174.900 0.098 0.000 1.029 26 G CA 0.950 46.118 45.100 0.112 0.000 0.840 26 G HN 1.650 nan 8.290 nan 0.000 0.505 27 G N -1.994 106.855 108.800 0.082 0.000 2.205 27 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.261 27 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.261 27 G C 0.167 175.069 174.900 0.003 0.000 0.980 27 G CA 1.011 46.134 45.100 0.038 0.000 0.632 27 G HN 0.958 nan 8.290 nan 0.000 0.533 28 E N -0.190 120.023 120.200 0.021 0.000 2.212 28 E HA 0.724 5.074 4.350 -0.000 0.000 0.270 28 E C 0.296 176.729 176.600 -0.278 0.000 0.956 28 E CA -0.705 55.584 56.400 -0.185 0.000 0.825 28 E CB 1.484 30.987 29.700 -0.328 0.000 1.167 28 E HN 0.321 nan 8.360 nan 0.000 0.400 29 L N 2.288 123.216 121.223 -0.492 0.000 2.317 29 L HA 0.514 4.854 4.340 -0.000 0.000 0.281 29 L C -0.677 175.737 176.870 -0.759 0.000 1.024 29 L CA -0.599 53.996 54.840 -0.407 0.000 0.810 29 L CB 0.536 42.485 42.059 -0.184 0.000 1.240 29 L HN 0.363 nan 8.230 nan 0.000 0.427 30 F N 0.628 120.277 119.950 -0.502 0.000 2.603 30 F HA 0.658 5.184 4.527 -0.000 0.000 0.317 30 F C 0.393 175.965 175.800 -0.380 0.000 1.066 30 F CA -0.902 56.800 58.000 -0.496 0.000 0.941 30 F CB 1.581 40.138 39.000 -0.739 0.000 1.291 30 F HN 0.393 nan 8.300 nan 0.000 0.472 31 A N 0.467 123.298 122.820 0.019 0.000 2.401 31 A HA 0.590 4.910 4.320 -0.000 0.000 0.259 31 A C 0.642 178.347 177.584 0.201 0.000 1.103 31 A CA 0.331 52.396 52.037 0.047 0.000 0.789 31 A CB 0.281 19.269 19.000 -0.020 0.000 1.035 31 A HN 1.037 nan 8.150 nan 0.000 0.491 32 A N 2.189 125.143 122.820 0.223 0.000 2.115 32 A HA 0.442 4.762 4.320 -0.000 0.000 0.211 32 A C 0.869 178.514 177.584 0.102 0.000 1.169 32 A CA 1.269 53.453 52.037 0.245 0.000 0.787 32 A CB -0.417 18.720 19.000 0.228 0.000 0.858 32 A HN 1.843 nan 8.150 nan 0.000 0.474 33 V N -4.722 115.229 119.914 0.062 0.000 3.141 33 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 33 V C -0.161 175.926 176.094 -0.010 0.000 1.157 33 V CA -0.966 61.351 62.300 0.028 0.000 1.041 33 V CB 1.099 32.939 31.823 0.029 0.000 1.071 33 V HN 0.602 nan 8.190 nan 0.000 0.441 34 A N 0.325 123.141 122.820 -0.007 0.000 2.331 34 A HA 1.005 5.325 4.320 -0.000 0.000 0.283 34 A C 0.578 178.170 177.584 0.013 0.000 1.142 34 A CA 0.426 52.433 52.037 -0.049 0.000 0.812 34 A CB 0.405 19.436 19.000 0.053 0.000 1.074 34 A HN 2.542 nan 8.150 nan 0.000 0.497 35 G N 0.816 109.595 108.800 -0.035 0.000 2.399 35 G HA2 0.336 4.296 3.960 -0.000 0.000 0.256 35 G HA3 0.336 4.296 3.960 -0.000 0.000 0.256 35 G C -1.091 173.848 174.900 0.064 0.000 1.236 35 G CA -0.555 44.599 45.100 0.090 0.000 0.914 35 G HN 0.765 nan 8.290 nan 0.000 0.482 36 K N 0.983 121.424 120.400 0.069 0.000 2.262 36 K HA 0.468 4.788 4.320 -0.000 0.000 0.282 36 K C -0.162 176.432 176.600 -0.010 0.000 1.066 36 K CA -0.581 55.735 56.287 0.049 0.000 0.901 36 K CB 0.791 33.323 32.500 0.054 0.000 1.089 36 K HN 0.438 nan 8.250 nan 0.000 0.476 37 L N 7.274 128.474 121.223 -0.039 0.000 2.418 37 L HA 0.239 4.579 4.340 -0.000 0.000 0.274 37 L C -0.785 176.044 176.870 -0.068 0.000 1.135 37 L CA 0.037 54.832 54.840 -0.075 0.000 0.870 37 L CB 0.238 42.234 42.059 -0.105 0.000 1.154 37 L HN 0.669 nan 8.230 nan 0.000 0.462 38 I N 6.366 126.890 120.570 -0.076 0.000 2.436 38 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 38 I C -0.377 175.679 176.117 -0.102 0.000 1.010 38 I CA -0.481 60.778 61.300 -0.069 0.000 1.098 38 I CB 2.208 40.184 38.000 -0.040 0.000 1.266 38 I HN 0.453 nan 8.210 nan 0.000 0.434 39 I N 6.429 126.934 120.570 -0.108 0.000 2.359 39 I HA 0.362 4.532 4.170 -0.000 0.000 0.284 39 I C -0.277 175.816 176.117 -0.040 0.000 1.018 39 I CA -0.497 60.731 61.300 -0.121 0.000 1.173 39 I CB 1.164 39.038 38.000 -0.210 0.000 1.326 39 I HN 0.486 nan 8.210 nan 0.000 0.462 40 K N 6.500 126.888 120.400 -0.019 0.000 2.413 40 K HA 0.247 4.567 4.320 -0.000 0.000 0.257 40 K C -0.796 175.816 176.600 0.021 0.000 0.946 40 K CA -0.386 55.903 56.287 0.003 0.000 0.823 40 K CB 1.029 33.528 32.500 -0.001 0.000 1.109 40 K HN 0.523 nan 8.250 nan 0.000 0.427 41 D N 4.094 124.512 120.400 0.030 0.000 2.746 41 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 41 D C -0.165 176.168 176.300 0.055 0.000 1.129 41 D CA 0.901 54.922 54.000 0.035 0.000 0.691 41 D CB -0.559 40.255 40.800 0.023 0.000 1.077 41 D HN 0.930 nan 8.370 nan 0.000 0.432 42 R N -3.059 117.498 120.500 0.094 0.000 3.977 42 R HA -0.236 4.103 4.340 -0.000 0.000 0.428 42 R C -0.155 176.253 176.300 0.180 0.000 1.079 42 R CA 1.162 57.365 56.100 0.172 0.000 1.269 42 R CB -1.666 28.691 30.300 0.095 0.000 1.856 42 R HN 0.242 nan 8.270 nan 0.000 0.551 43 V N 1.404 121.369 119.914 0.084 0.000 2.364 43 V HA 0.504 4.624 4.120 -0.000 0.000 0.272 43 V C 0.748 176.827 176.094 -0.026 0.000 1.036 43 V CA -0.006 62.321 62.300 0.044 0.000 0.880 43 V CB 1.450 33.287 31.823 0.023 0.000 0.991 43 V HN 0.280 nan 8.190 nan 0.000 0.460 44 A N 6.359 129.138 122.820 -0.069 0.000 2.328 44 A HA 0.748 5.067 4.320 -0.000 0.000 0.284 44 A C 0.033 177.560 177.584 -0.096 0.000 1.160 44 A CA -0.497 51.435 52.037 -0.175 0.000 0.818 44 A CB 0.399 19.215 19.000 -0.306 0.000 1.087 44 A HN 0.959 nan 8.150 nan 0.000 0.504 45 K N 0.535 120.880 120.400 -0.092 0.000 2.512 45 K HA 0.756 5.076 4.320 -0.000 0.000 0.263 45 K C -1.720 174.846 176.600 -0.057 0.000 0.966 45 K CA -0.843 55.412 56.287 -0.053 0.000 0.851 45 K CB 2.047 34.530 32.500 -0.028 0.000 1.395 45 K HN 0.234 nan 8.250 nan 0.000 0.440 46 V N 1.697 121.590 119.914 -0.034 0.000 2.409 46 V HA 0.221 4.341 4.120 -0.000 0.000 0.291 46 V C -0.644 175.445 176.094 -0.009 0.000 1.020 46 V CA -0.772 61.509 62.300 -0.031 0.000 0.848 46 V CB 1.352 33.154 31.823 -0.035 0.000 0.990 46 V HN 0.777 nan 8.190 nan 0.000 0.430 47 E N 2.629 122.828 120.200 -0.002 0.000 2.104 47 E HA 0.178 4.527 4.350 -0.000 0.000 0.278 47 E C 0.202 176.816 176.600 0.025 0.000 1.127 47 E CA -0.008 56.399 56.400 0.012 0.000 0.897 47 E CB 1.007 30.716 29.700 0.015 0.000 1.043 47 E HN 0.635 nan 8.360 nan 0.000 0.410 48 S N 3.084 118.799 115.700 0.025 0.000 2.560 48 S HA 0.016 4.486 4.470 -0.000 0.000 0.284 48 S C 1.371 175.998 174.600 0.046 0.000 1.327 48 S CA -0.569 57.651 58.200 0.034 0.000 1.055 48 S CB 0.351 63.568 63.200 0.029 0.000 0.868 48 S HN 0.579 nan 8.310 nan 0.000 0.506 49 I N 1.950 122.558 120.570 0.063 0.000 2.916 49 I HA 0.155 4.325 4.170 -0.000 0.000 0.267 49 I C 0.833 176.977 176.117 0.044 0.000 1.263 49 I CA 0.560 61.899 61.300 0.066 0.000 1.471 49 I CB -0.139 37.915 38.000 0.091 0.000 1.089 49 I HN 0.407 nan 8.210 nan 0.000 0.468 50 S N 1.768 117.491 115.700 0.038 0.000 2.386 50 S HA 0.443 4.913 4.470 -0.000 0.000 0.152 50 S C -2.515 172.100 174.600 0.026 0.000 1.511 50 S CA -1.023 57.194 58.200 0.030 0.000 1.246 50 S CB 0.263 63.480 63.200 0.030 0.000 1.338 50 S HN 0.029 nan 8.310 nan 0.000 0.409 51 P HA 0.236 nan 4.420 nan 0.000 0.268 51 P C -0.718 176.596 177.300 0.022 0.000 1.205 51 P CA -0.088 63.026 63.100 0.022 0.000 0.771 51 P CB 0.347 32.059 31.700 0.020 0.000 0.858 52 I N 5.383 125.966 120.570 0.022 0.000 2.291 52 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 52 I C -1.723 174.409 176.117 0.024 0.000 1.050 52 I CA -2.240 59.074 61.300 0.022 0.000 1.245 52 I CB 0.731 38.743 38.000 0.020 0.000 1.405 52 I HN 0.196 nan 8.210 nan 0.000 0.478 53 P HA 0.045 nan 4.420 nan 0.000 0.268 53 P C -0.675 176.643 177.300 0.030 0.000 1.205 53 P CA -0.026 63.092 63.100 0.030 0.000 0.771 53 P CB 1.013 32.736 31.700 0.038 0.000 0.858 54 E N 2.267 122.484 120.200 0.029 0.000 2.224 54 E HA 0.335 4.685 4.350 -0.000 0.000 0.265 54 E C -0.457 176.162 176.600 0.031 0.000 0.878 54 E CA -0.869 55.547 56.400 0.028 0.000 0.759 54 E CB 1.017 30.732 29.700 0.024 0.000 1.164 54 E HN 0.348 nan 8.360 nan 0.000 0.414 55 I N 5.399 125.990 120.570 0.034 0.000 2.581 55 I HA 0.036 4.206 4.170 -0.000 0.000 0.285 55 I C 0.492 176.628 176.117 0.031 0.000 1.129 55 I CA -0.018 61.304 61.300 0.038 0.000 1.397 55 I CB 0.100 38.124 38.000 0.039 0.000 1.399 55 I HN 0.305 nan 8.210 nan 0.000 0.537 56 V N 3.190 123.123 119.914 0.031 0.000 3.182 56 V HA 0.480 4.600 4.120 -0.000 0.000 0.311 56 V C 0.004 176.115 176.094 0.028 0.000 1.221 56 V CA -1.314 61.002 62.300 0.026 0.000 1.060 56 V CB 1.468 33.305 31.823 0.023 0.000 1.164 56 V HN 0.652 nan 8.190 nan 0.000 0.466 57 K N 0.210 120.625 120.400 0.024 0.000 2.416 57 K HA 0.437 4.757 4.320 -0.000 0.000 0.283 57 K C 0.996 177.611 176.600 0.025 0.000 1.037 57 K CA 1.155 57.456 56.287 0.024 0.000 0.995 57 K CB 0.047 32.559 32.500 0.020 0.000 0.938 57 K HN 1.658 nan 8.250 nan 0.000 0.475 58 G N 3.286 112.104 108.800 0.029 0.000 2.232 58 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.226 58 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.226 58 G C -0.265 174.656 174.900 0.035 0.000 0.996 58 G CA -0.038 45.080 45.100 0.029 0.000 0.626 58 G HN 0.699 nan 8.290 nan 0.000 0.509 59 D N 0.466 120.890 120.400 0.040 0.000 2.400 59 D HA 0.424 5.064 4.640 -0.000 0.000 0.238 59 D C 0.711 177.054 176.300 0.071 0.000 1.157 59 D CA 0.193 54.224 54.000 0.052 0.000 0.889 59 D CB 1.613 42.447 40.800 0.056 0.000 1.199 59 D HN 0.195 nan 8.370 nan 0.000 0.436 60 V N 1.947 121.916 119.914 0.092 0.000 2.481 60 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 60 V C 0.482 176.718 176.094 0.237 0.000 1.042 60 V CA -0.537 61.849 62.300 0.143 0.000 0.928 60 V CB 1.844 33.747 31.823 0.135 0.000 0.986 60 V HN 0.216 nan 8.190 nan 0.000 0.462 61 V N 5.082 125.129 119.914 0.221 0.000 3.040 61 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 61 V C -0.975 175.136 176.094 0.028 0.000 1.115 61 V CA -0.745 61.656 62.300 0.169 0.000 0.998 61 V CB 2.360 34.228 31.823 0.076 0.000 1.042 61 V HN 0.703 nan 8.190 nan 0.000 0.433 62 L N 2.906 124.005 121.223 -0.207 0.000 2.362 62 L HA 0.996 5.336 4.340 -0.000 0.000 0.275 62 L C -0.020 176.674 176.870 -0.295 0.000 0.998 62 L CA 0.558 55.097 54.840 -0.502 0.000 0.820 62 L CB 1.580 42.887 42.059 -1.254 0.000 1.270 62 L HN 0.802 nan 8.230 nan 0.000 0.415 63 G N 3.650 112.312 108.800 -0.229 0.000 2.608 63 G HA2 0.507 4.467 3.960 -0.000 0.000 0.291 63 G HA3 0.507 4.467 3.960 -0.000 0.000 0.291 63 G C -2.087 172.735 174.900 -0.130 0.000 1.425 63 G CA -0.898 44.111 45.100 -0.152 0.000 0.787 63 G HN 0.661 nan 8.290 nan 0.000 0.484 64 R N -0.262 120.178 120.500 -0.100 0.000 2.778 64 R HA 0.656 4.996 4.340 -0.000 0.000 0.277 64 R C -1.079 175.188 176.300 -0.055 0.000 0.977 64 R CA -0.589 55.456 56.100 -0.092 0.000 0.950 64 R CB 2.152 32.385 30.300 -0.111 0.000 1.165 64 R HN 0.320 nan 8.270 nan 0.000 0.474 65 V N 5.081 124.967 119.914 -0.045 0.000 2.427 65 V HA 0.034 4.154 4.120 -0.000 0.000 0.268 65 V C 1.134 177.261 176.094 0.055 0.000 1.046 65 V CA 0.066 62.374 62.300 0.013 0.000 0.970 65 V CB 1.278 33.124 31.823 0.040 0.000 1.001 65 V HN 0.754 nan 8.190 nan 0.000 0.476 66 V N 0.849 120.829 119.914 0.109 0.000 3.431 66 V HA 0.435 4.555 4.120 -0.000 0.000 0.253 66 V C 0.384 176.645 176.094 0.279 0.000 1.184 66 V CA 0.397 62.821 62.300 0.206 0.000 1.104 66 V CB 0.369 32.256 31.823 0.107 0.000 0.799 66 V HN 0.734 nan 8.190 nan 0.000 0.462 67 D N -0.367 120.127 120.400 0.156 0.000 2.837 67 D HA 0.532 5.171 4.640 -0.000 0.000 0.220 67 D C -1.592 174.726 176.300 0.031 0.000 1.236 67 D CA -0.255 53.777 54.000 0.053 0.000 0.838 67 D CB 2.466 43.274 40.800 0.013 0.000 1.647 67 D HN 0.122 nan 8.370 nan 0.000 0.486 68 L N 3.902 125.114 121.223 -0.018 0.000 2.343 68 L HA 0.495 4.835 4.340 -0.000 0.000 0.278 68 L C 0.510 177.355 176.870 -0.041 0.000 0.996 68 L CA -0.755 54.073 54.840 -0.020 0.000 0.831 68 L CB 1.209 43.262 42.059 -0.011 0.000 1.232 68 L HN 0.215 nan 8.230 nan 0.000 0.413 69 R N 1.924 122.401 120.500 -0.038 0.000 2.596 69 R HA 0.302 4.642 4.340 -0.000 0.000 0.216 69 R C 0.619 176.888 176.300 -0.053 0.000 1.348 69 R CA -0.521 55.553 56.100 -0.042 0.000 1.009 69 R CB -0.061 30.220 30.300 -0.033 0.000 1.947 69 R HN 0.488 nan 8.270 nan 0.000 0.526 70 N N -0.100 118.567 118.700 -0.055 0.000 2.333 70 N HA -0.090 4.649 4.740 -0.000 0.000 0.178 70 N C 0.861 176.308 175.510 -0.105 0.000 1.018 70 N CA 1.067 54.078 53.050 -0.065 0.000 0.882 70 N CB 0.268 38.726 38.487 -0.049 0.000 0.984 70 N HN 0.495 nan 8.380 nan 0.000 0.434 71 S N -0.811 114.805 115.700 -0.140 0.000 2.578 71 S HA 0.358 4.828 4.470 -0.000 0.000 0.228 71 S C 0.279 174.628 174.600 -0.418 0.000 1.022 71 S CA -0.431 57.589 58.200 -0.301 0.000 0.967 71 S CB 0.632 63.675 63.200 -0.263 0.000 0.914 71 S HN 0.027 nan 8.310 nan 0.000 0.515 72 I N 1.553 122.011 120.570 -0.186 0.000 2.582 72 I HA 0.671 4.840 4.170 -0.000 0.000 0.292 72 I C -0.819 175.269 176.117 -0.049 0.000 1.066 72 I CA -1.128 60.111 61.300 -0.100 0.000 1.053 72 I CB 2.226 40.228 38.000 0.004 0.000 1.241 72 I HN 0.220 nan 8.210 nan 0.000 0.421 73 A N 7.215 130.022 122.820 -0.023 0.000 2.331 73 A HA 0.772 5.092 4.320 -0.000 0.000 0.320 73 A C -0.886 176.710 177.584 0.020 0.000 1.138 73 A CA -0.514 51.525 52.037 0.003 0.000 0.790 73 A CB 0.886 19.890 19.000 0.007 0.000 1.206 73 A HN 0.663 nan 8.150 nan 0.000 0.470 74 L N 2.987 124.227 121.223 0.028 0.000 2.265 74 L HA 0.399 4.739 4.340 -0.000 0.000 0.288 74 L C -0.982 175.906 176.870 0.031 0.000 1.058 74 L CA -0.425 54.433 54.840 0.030 0.000 0.809 74 L CB 0.947 43.024 42.059 0.029 0.000 1.179 74 L HN 0.539 nan 8.230 nan 0.000 0.429 75 I N 2.887 123.469 120.570 0.019 0.000 2.362 75 I HA 0.153 4.322 4.170 -0.000 0.000 0.289 75 I C 0.394 176.510 176.117 -0.002 0.000 0.994 75 I CA -0.167 61.136 61.300 0.006 0.000 1.158 75 I CB 1.673 39.672 38.000 -0.002 0.000 1.315 75 I HN 0.519 nan 8.210 nan 0.000 0.451 76 E N 5.796 125.989 120.200 -0.011 0.000 2.104 76 E HA 0.254 4.604 4.350 -0.000 0.000 0.278 76 E C -1.085 175.492 176.600 -0.037 0.000 1.127 76 E CA -0.276 56.112 56.400 -0.019 0.000 0.897 76 E CB 0.607 30.293 29.700 -0.023 0.000 1.043 76 E HN 0.376 nan 8.360 nan 0.000 0.410 77 V N 4.273 124.170 119.914 -0.028 0.000 2.465 77 V HA 0.067 4.187 4.120 -0.000 0.000 0.279 77 V C 1.023 177.096 176.094 -0.035 0.000 1.045 77 V CA 0.386 62.664 62.300 -0.037 0.000 0.938 77 V CB 1.329 33.143 31.823 -0.014 0.000 0.986 77 V HN 0.818 nan 8.190 nan 0.000 0.467 78 S N 2.132 117.797 115.700 -0.058 0.000 2.663 78 S HA 0.261 4.731 4.470 -0.000 0.000 0.247 78 S C 0.495 175.085 174.600 -0.017 0.000 1.074 78 S CA -0.049 58.125 58.200 -0.044 0.000 0.955 78 S CB 0.597 63.757 63.200 -0.068 0.000 0.901 78 S HN 0.590 nan 8.310 nan 0.000 0.505 79 S N 0.869 116.556 115.700 -0.022 0.000 2.569 79 S HA 0.602 5.072 4.470 -0.000 0.000 0.280 79 S C -1.353 173.360 174.600 0.190 0.000 1.111 79 S CA -0.895 57.360 58.200 0.091 0.000 0.887 79 S CB 2.156 65.446 63.200 0.151 0.000 1.095 79 S HN 0.449 nan 8.310 nan 0.000 0.476 80 K N 1.794 122.339 120.400 0.240 0.000 2.307 80 K HA 0.325 4.645 4.320 -0.000 0.000 0.263 80 K C -0.463 176.289 176.600 0.254 0.000 0.973 80 K CA -0.612 55.817 56.287 0.236 0.000 0.846 80 K CB 0.965 33.538 32.500 0.122 0.000 1.100 80 K HN 0.604 nan 8.250 nan 0.000 0.438 81 K N 2.458 122.998 120.400 0.234 0.000 2.527 81 K HA -0.040 4.280 4.320 -0.000 0.000 0.278 81 K C 0.627 177.137 176.600 -0.149 0.000 0.981 81 K CA 1.806 57.961 56.287 -0.220 0.000 1.009 81 K CB 0.125 32.421 32.500 -0.339 0.000 0.895 81 K HN 0.899 nan 8.250 nan 0.000 0.493 82 G N 2.526 111.190 108.800 -0.227 0.000 2.195 82 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.246 82 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.246 82 G C -0.545 174.316 174.900 -0.064 0.000 0.984 82 G CA 0.306 45.327 45.100 -0.131 0.000 0.633 82 G HN 0.634 nan 8.290 nan 0.000 0.525 83 E N -0.609 119.575 120.200 -0.028 0.000 2.278 83 E HA 0.342 4.692 4.350 -0.000 0.000 0.272 83 E C 0.412 177.041 176.600 0.048 0.000 0.890 83 E CA -0.585 55.822 56.400 0.012 0.000 0.770 83 E CB 1.106 30.822 29.700 0.026 0.000 1.212 83 E HN 0.244 nan 8.360 nan 0.000 0.415 84 N N 1.093 119.817 118.700 0.040 0.000 2.300 84 N HA -0.083 4.657 4.740 -0.000 0.000 0.179 84 N C 0.681 176.227 175.510 0.059 0.000 1.016 84 N CA 0.198 53.284 53.050 0.060 0.000 0.876 84 N CB 0.205 38.716 38.487 0.040 0.000 0.979 84 N HN 0.109 nan 8.380 nan 0.000 0.432 85 R N 1.857 122.384 120.500 0.044 0.000 2.522 85 R HA 0.086 4.426 4.340 -0.000 0.000 0.284 85 R C 0.076 176.402 176.300 0.043 0.000 1.032 85 R CA -0.082 56.040 56.100 0.038 0.000 1.049 85 R CB 0.152 30.470 30.300 0.030 0.000 0.956 85 R HN 0.034 nan 8.270 nan 0.000 0.422 86 G N 5.969 114.790 108.800 0.036 0.000 2.202 86 G HA2 0.118 4.078 3.960 -0.000 0.000 0.251 86 G HA3 0.118 4.078 3.960 -0.000 0.000 0.251 86 G C -2.174 172.745 174.900 0.032 0.000 1.219 86 G CA -0.825 44.294 45.100 0.033 0.000 0.943 86 G HN 0.539 nan 8.290 nan 0.000 0.465 87 P HA 0.091 nan 4.420 nan 0.000 0.272 87 P C 1.151 178.465 177.300 0.024 0.000 1.240 87 P CA -0.212 62.908 63.100 0.034 0.000 0.791 87 P CB 1.005 32.730 31.700 0.041 0.000 0.978 88 S N 0.326 116.039 115.700 0.022 0.000 2.395 88 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 88 S C 0.917 175.526 174.600 0.015 0.000 1.027 88 S CA 0.682 58.892 58.200 0.017 0.000 0.965 88 S CB -0.902 62.308 63.200 0.016 0.000 0.812 88 S HN 0.578 nan 8.310 nan 0.000 0.482 89 N N 1.570 120.281 118.700 0.018 0.000 2.920 89 N HA 0.228 4.968 4.740 -0.000 0.000 0.310 89 N C -0.374 175.145 175.510 0.016 0.000 1.384 89 N CA -0.393 52.666 53.050 0.016 0.000 1.083 89 N CB -0.293 38.205 38.487 0.017 0.000 1.389 89 N HN 0.292 nan 8.380 nan 0.000 0.521 90 R N -0.313 120.195 120.500 0.013 0.000 2.784 90 R HA 0.487 4.827 4.340 -0.000 0.000 0.266 90 R C 0.538 176.842 176.300 0.007 0.000 1.044 90 R CA 0.798 56.904 56.100 0.009 0.000 1.151 90 R CB 0.394 30.698 30.300 0.006 0.000 1.037 90 R HN 0.615 nan 8.270 nan 0.000 0.478 91 G N 1.032 109.834 108.800 0.004 0.000 2.404 91 G HA2 0.114 4.074 3.960 -0.000 0.000 0.253 91 G HA3 0.114 4.074 3.960 -0.000 0.000 0.253 91 G C -1.540 173.362 174.900 0.004 0.000 1.253 91 G CA -0.857 44.245 45.100 0.004 0.000 0.917 91 G HN 0.358 nan 8.290 nan 0.000 0.480 92 I N 2.337 122.912 120.570 0.007 0.000 2.312 92 I HA 0.526 4.695 4.170 -0.000 0.000 0.290 92 I C 1.060 177.184 176.117 0.013 0.000 1.008 92 I CA -0.147 61.158 61.300 0.010 0.000 1.226 92 I CB 0.202 38.210 38.000 0.013 0.000 1.371 92 I HN 0.700 nan 8.210 nan 0.000 0.468 93 G N 6.641 115.449 108.800 0.013 0.000 2.488 93 G HA2 0.753 4.712 3.960 -0.000 0.000 0.318 93 G HA3 0.753 4.712 3.960 -0.000 0.000 0.318 93 G C -0.585 174.329 174.900 0.024 0.000 1.188 93 G CA -0.591 44.520 45.100 0.018 0.000 0.944 93 G HN 0.499 nan 8.290 nan 0.000 0.495 94 I N 0.619 121.209 120.570 0.032 0.000 2.436 94 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 94 I C -0.665 175.485 176.117 0.056 0.000 1.010 94 I CA -0.549 60.778 61.300 0.045 0.000 1.098 94 I CB 2.067 40.101 38.000 0.056 0.000 1.266 94 I HN 0.085 nan 8.210 nan 0.000 0.434 95 L N 6.741 127.995 121.223 0.052 0.000 2.276 95 L HA 0.399 4.739 4.340 -0.000 0.000 0.286 95 L C -0.592 176.320 176.870 0.070 0.000 1.024 95 L CA -0.365 54.510 54.840 0.057 0.000 0.826 95 L CB 0.782 42.860 42.059 0.033 0.000 1.211 95 L HN 0.619 nan 8.230 nan 0.000 0.422 96 H N 4.053 123.126 119.070 0.005 0.000 2.473 96 H HA 0.123 4.679 4.556 -0.000 0.000 0.327 96 H C 1.084 176.410 175.328 -0.004 0.000 1.105 96 H CA -0.267 55.780 56.048 -0.001 0.000 1.280 96 H CB 2.203 31.963 29.762 -0.003 0.000 1.450 96 H HN 0.631 nan 8.280 nan 0.000 0.492 97 V N 2.783 122.521 119.914 -0.293 0.000 2.277 97 V HA -0.365 3.754 4.120 -0.000 0.000 0.255 97 V C 2.241 178.343 176.094 0.013 0.000 1.074 97 V CA 2.385 64.602 62.300 -0.138 0.000 1.058 97 V CB -1.601 30.094 31.823 -0.214 0.000 0.656 97 V HN 0.760 nan 8.190 nan 0.000 0.449 98 S N 1.000 116.789 115.700 0.149 0.000 2.402 98 S HA -0.213 4.257 4.470 -0.000 0.000 0.233 98 S C 1.405 176.064 174.600 0.099 0.000 1.030 98 S CA 1.737 60.014 58.200 0.129 0.000 1.003 98 S CB -0.922 62.377 63.200 0.165 0.000 0.813 98 S HN 0.770 nan 8.310 nan 0.000 0.477 99 N N 1.001 119.764 118.700 0.105 0.000 2.455 99 N HA 0.291 5.030 4.740 -0.000 0.000 0.258 99 N C 0.318 175.863 175.510 0.059 0.000 1.158 99 N CA 0.101 53.196 53.050 0.076 0.000 0.893 99 N CB 1.071 39.605 38.487 0.077 0.000 1.173 99 N HN 0.302 nan 8.380 nan 0.000 0.503 100 V N -0.599 119.346 119.914 0.052 0.000 3.048 100 V HA 0.089 4.209 4.120 -0.000 0.000 0.241 100 V C 0.979 177.098 176.094 0.042 0.000 1.129 100 V CA 0.951 63.275 62.300 0.039 0.000 1.128 100 V CB 0.515 32.352 31.823 0.022 0.000 0.849 100 V HN 0.144 nan 8.190 nan 0.000 0.475 101 D N -1.794 118.636 120.400 0.051 0.000 2.489 101 D HA 0.103 4.743 4.640 -0.000 0.000 0.343 101 D C 0.992 177.326 176.300 0.057 0.000 1.295 101 D CA 0.821 54.851 54.000 0.050 0.000 0.908 101 D CB 0.548 41.376 40.800 0.046 0.000 1.382 101 D HN 0.161 nan 8.370 nan 0.000 0.468 102 E N -1.040 119.202 120.200 0.070 0.000 4.278 102 E HA -0.161 4.189 4.350 -0.000 0.000 0.339 102 E C 0.923 177.580 176.600 0.095 0.000 0.624 102 E CA 1.753 58.197 56.400 0.073 0.000 1.405 102 E CB -1.454 28.275 29.700 0.049 0.000 1.797 102 E HN 0.410 nan 8.360 nan 0.000 0.400 103 G N -1.456 107.405 108.800 0.101 0.000 2.783 103 G HA2 0.446 4.406 3.960 -0.000 0.000 0.182 103 G HA3 0.446 4.406 3.960 -0.000 0.000 0.182 103 G C -0.531 174.555 174.900 0.311 0.000 1.516 103 G CA -0.005 45.168 45.100 0.121 0.000 1.079 103 G HN 0.140 nan 8.290 nan 0.000 0.573 104 Y N -1.357 118.949 120.300 0.010 0.000 2.393 104 Y HA 0.525 5.075 4.550 -0.000 0.000 0.341 104 Y C -0.619 175.284 175.900 0.005 0.000 0.988 104 Y CA -0.909 57.197 58.100 0.010 0.000 1.078 104 Y CB 2.733 41.198 38.460 0.008 0.000 1.203 104 Y HN 0.140 nan 8.280 nan 0.000 0.453 105 V N 4.877 124.820 119.914 0.047 0.000 2.559 105 V HA 0.137 4.257 4.120 -0.000 0.000 0.289 105 V C 0.066 176.127 176.094 -0.055 0.000 1.036 105 V CA -1.148 61.156 62.300 0.008 0.000 0.887 105 V CB 1.413 33.239 31.823 0.006 0.000 1.022 105 V HN 0.867 nan 8.190 nan 0.000 0.442 106 K N 1.797 122.173 120.400 -0.040 0.000 1.963 106 K HA -0.063 4.257 4.320 -0.000 0.000 0.216 106 K C 0.479 177.040 176.600 -0.064 0.000 1.045 106 K CA 1.303 57.554 56.287 -0.061 0.000 0.954 106 K CB 0.132 32.613 32.500 -0.032 0.000 0.732 106 K HN 0.610 nan 8.250 nan 0.000 0.442 107 E N 0.401 120.574 120.200 -0.044 0.000 2.392 107 E HA 0.028 4.378 4.350 -0.000 0.000 0.259 107 E C 0.580 177.148 176.600 -0.053 0.000 1.108 107 E CA 0.133 56.505 56.400 -0.047 0.000 0.916 107 E CB 0.818 30.500 29.700 -0.030 0.000 0.989 107 E HN 0.199 nan 8.360 nan 0.000 0.432 108 I N 0.736 121.269 120.570 -0.062 0.000 3.603 108 I HA -0.068 4.102 4.170 -0.000 0.000 0.297 108 I C 0.730 176.829 176.117 -0.030 0.000 1.269 108 I CA 0.433 61.697 61.300 -0.061 0.000 1.361 108 I CB 0.334 38.279 38.000 -0.091 0.000 1.063 108 I HN 0.319 nan 8.210 nan 0.000 0.448 109 S N 0.109 115.795 115.700 -0.023 0.000 2.496 109 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 109 S C 1.628 176.226 174.600 -0.003 0.000 0.996 109 S CA 0.350 58.546 58.200 -0.006 0.000 0.927 109 S CB -0.068 63.128 63.200 -0.006 0.000 0.774 109 S HN 0.499 nan 8.310 nan 0.000 0.524 110 E N 0.781 120.975 120.200 -0.010 0.000 2.511 110 E HA 0.117 4.467 4.350 -0.000 0.000 0.196 110 E C 1.362 177.960 176.600 -0.003 0.000 1.066 110 E CA 0.531 56.928 56.400 -0.006 0.000 0.871 110 E CB 0.056 29.752 29.700 -0.007 0.000 0.863 110 E HN 0.509 nan 8.360 nan 0.000 0.520 111 A N -0.211 122.608 122.820 -0.002 0.000 1.975 111 A HA 0.280 4.599 4.320 -0.000 0.000 0.197 111 A C 0.274 177.864 177.584 0.010 0.000 1.537 111 A CA 0.049 52.088 52.037 0.003 0.000 0.972 111 A CB 1.080 20.081 19.000 0.001 0.000 1.019 111 A HN 0.069 nan 8.150 nan 0.000 0.488 112 V N -0.443 119.478 119.914 0.012 0.000 2.888 112 V HA 0.689 4.809 4.120 -0.000 0.000 0.309 112 V C 0.163 176.276 176.094 0.032 0.000 1.114 112 V CA -0.300 62.013 62.300 0.022 0.000 0.940 112 V CB 1.472 33.307 31.823 0.020 0.000 1.021 112 V HN 0.502 nan 8.190 nan 0.000 0.426 113 G N 0.512 109.337 108.800 0.042 0.000 2.489 113 G HA2 0.528 4.488 3.960 -0.000 0.000 0.327 113 G HA3 0.528 4.488 3.960 -0.000 0.000 0.327 113 G C -1.405 173.553 174.900 0.096 0.000 1.189 113 G CA -0.720 44.418 45.100 0.064 0.000 0.962 113 G HN 0.631 nan 8.290 nan 0.000 0.486 114 Y N 0.921 121.218 120.300 -0.006 0.000 2.632 114 Y HA 0.235 4.785 4.550 -0.000 0.000 0.329 114 Y C 1.312 177.207 175.900 -0.007 0.000 1.174 114 Y CA -0.037 58.058 58.100 -0.008 0.000 1.469 114 Y CB 0.059 38.513 38.460 -0.009 0.000 1.242 114 Y HN 0.519 nan 8.280 nan 0.000 0.540 115 L N 3.261 124.185 121.223 -0.500 0.000 4.613 115 L HA -0.292 4.048 4.340 -0.000 0.000 0.409 115 L C -0.604 176.141 176.870 -0.208 0.000 1.100 115 L CA 0.526 55.083 54.840 -0.472 0.000 1.029 115 L CB -1.455 40.242 42.059 -0.605 0.000 2.137 115 L HN 0.571 nan 8.230 nan 0.000 0.713 116 D N 0.631 120.962 120.400 -0.115 0.000 2.345 116 D HA 0.538 5.177 4.640 -0.000 0.000 0.247 116 D C 0.437 176.693 176.300 -0.074 0.000 1.108 116 D CA -0.023 53.942 54.000 -0.057 0.000 0.894 116 D CB 1.022 41.819 40.800 -0.004 0.000 1.203 116 D HN 0.114 nan 8.370 nan 0.000 0.430 117 I N 2.074 122.597 120.570 -0.079 0.000 2.440 117 I HA 0.368 4.538 4.170 -0.000 0.000 0.294 117 I C 0.017 176.083 176.117 -0.086 0.000 0.995 117 I CA -0.556 60.677 61.300 -0.112 0.000 1.306 117 I CB 0.992 38.899 38.000 -0.155 0.000 1.407 117 I HN 0.087 nan 8.210 nan 0.000 0.501 118 L N 5.980 127.137 121.223 -0.110 0.000 2.466 118 L HA 0.533 4.873 4.340 -0.000 0.000 0.258 118 L C -1.320 175.491 176.870 -0.099 0.000 0.973 118 L CA -0.717 54.084 54.840 -0.065 0.000 0.826 118 L CB 2.154 44.193 42.059 -0.035 0.000 1.372 118 L HN 0.599 nan 8.230 nan 0.000 0.409 119 K N 3.800 124.183 120.400 -0.029 0.000 2.358 119 K HA 0.868 5.188 4.320 -0.000 0.000 0.260 119 K C -1.557 175.075 176.600 0.054 0.000 0.956 119 K CA -0.255 56.043 56.287 0.018 0.000 0.834 119 K CB 1.886 34.451 32.500 0.109 0.000 1.102 119 K HN 0.768 nan 8.250 nan 0.000 0.431 120 A N 3.716 126.572 122.820 0.061 0.000 2.530 120 A HA 0.643 4.963 4.320 -0.000 0.000 0.288 120 A C -1.422 176.207 177.584 0.075 0.000 1.172 120 A CA -0.973 51.099 52.037 0.060 0.000 0.733 120 A CB 1.538 20.560 19.000 0.037 0.000 1.320 120 A HN 0.802 nan 8.150 nan 0.000 0.419 121 R N 0.106 120.643 120.500 0.061 0.000 2.514 121 R HA 0.593 4.933 4.340 -0.000 0.000 0.301 121 R C -1.464 174.865 176.300 0.048 0.000 0.962 121 R CA -0.473 55.662 56.100 0.059 0.000 0.882 121 R CB 1.515 31.846 30.300 0.052 0.000 1.143 121 R HN 0.531 nan 8.270 nan 0.000 0.452 122 V N 6.957 126.900 119.914 0.047 0.000 2.455 122 V HA 0.124 4.243 4.120 -0.000 0.000 0.273 122 V C 1.245 177.359 176.094 0.033 0.000 1.045 122 V CA -0.060 62.263 62.300 0.039 0.000 0.976 122 V CB 0.873 32.719 31.823 0.038 0.000 0.993 122 V HN 0.792 nan 8.190 nan 0.000 0.475 123 I N 1.254 121.842 120.570 0.029 0.000 4.181 123 I HA 0.689 4.858 4.170 -0.000 0.000 0.331 123 I C 0.787 176.915 176.117 0.019 0.000 1.312 123 I CA 0.165 61.480 61.300 0.025 0.000 1.146 123 I CB 0.650 38.666 38.000 0.025 0.000 1.074 123 I HN 0.641 nan 8.210 nan 0.000 0.402 124 G N 0.573 109.384 108.800 0.019 0.000 2.623 124 G HA2 0.246 4.206 3.960 -0.000 0.000 0.290 124 G HA3 0.246 4.206 3.960 -0.000 0.000 0.290 124 G C -1.542 173.367 174.900 0.015 0.000 1.437 124 G CA -0.597 44.511 45.100 0.014 0.000 0.798 124 G HN 0.019 nan 8.290 nan 0.000 0.488 125 D N 0.171 120.578 120.400 0.013 0.000 2.341 125 D HA -0.008 4.632 4.640 -0.000 0.000 0.235 125 D C 0.391 176.699 176.300 0.013 0.000 1.265 125 D CA 0.698 54.706 54.000 0.013 0.000 0.888 125 D CB 0.329 41.135 40.800 0.010 0.000 1.192 125 D HN 0.433 nan 8.370 nan 0.000 0.462 126 N N -0.480 118.228 118.700 0.013 0.000 2.732 126 N HA -0.249 4.491 4.740 -0.000 0.000 0.250 126 N C -0.045 175.475 175.510 0.016 0.000 1.097 126 N CA 0.620 53.678 53.050 0.013 0.000 0.812 126 N CB -1.475 37.019 38.487 0.011 0.000 1.148 126 N HN 0.542 nan 8.380 nan 0.000 0.572 127 L N -2.642 118.592 121.223 0.018 0.000 3.385 127 L HA -0.253 4.086 4.340 -0.000 0.000 0.550 127 L C 0.515 177.399 176.870 0.024 0.000 1.326 127 L CA 0.373 55.225 54.840 0.021 0.000 0.932 127 L CB -1.244 40.827 42.059 0.019 0.000 1.684 127 L HN 0.321 nan 8.230 nan 0.000 0.848 128 R N 1.465 121.979 120.500 0.023 0.000 2.316 128 R HA 0.568 4.908 4.340 -0.000 0.000 0.314 128 R C -0.269 176.050 176.300 0.032 0.000 1.069 128 R CA -0.331 55.785 56.100 0.027 0.000 0.959 128 R CB 0.565 30.877 30.300 0.020 0.000 0.987 128 R HN 0.377 nan 8.270 nan 0.000 0.446 129 L N 2.633 123.879 121.223 0.038 0.000 2.331 129 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 129 L C -0.029 176.868 176.870 0.045 0.000 1.022 129 L CA -0.636 54.228 54.840 0.039 0.000 0.812 129 L CB 1.953 44.032 42.059 0.034 0.000 1.257 129 L HN 0.611 nan 8.230 nan 0.000 0.435 130 S N -0.392 115.334 115.700 0.044 0.000 2.536 130 S HA 0.545 5.015 4.470 -0.000 0.000 0.287 130 S C 0.080 174.708 174.600 0.046 0.000 1.101 130 S CA -0.291 57.936 58.200 0.046 0.000 0.950 130 S CB 1.669 64.895 63.200 0.044 0.000 1.056 130 S HN 0.715 nan 8.310 nan 0.000 0.481 131 T N 1.226 115.807 114.554 0.045 0.000 3.252 131 T HA 0.362 4.712 4.350 -0.000 0.000 0.286 131 T C 0.925 175.652 174.700 0.045 0.000 1.013 131 T CA -0.481 61.646 62.100 0.045 0.000 0.914 131 T CB -0.030 68.863 68.868 0.041 0.000 1.131 131 T HN 0.607 nan 8.240 nan 0.000 0.529 132 K N 1.368 121.795 120.400 0.045 0.000 2.097 132 K HA 0.004 4.324 4.320 -0.000 0.000 0.206 132 K C 0.731 177.355 176.600 0.040 0.000 1.049 132 K CA 0.924 57.237 56.287 0.043 0.000 0.933 132 K CB -0.012 32.514 32.500 0.043 0.000 0.717 132 K HN 0.570 nan 8.250 nan 0.000 0.442 133 E N 0.839 121.064 120.200 0.041 0.000 2.422 133 E HA -0.072 4.278 4.350 -0.000 0.000 0.260 133 E C 0.932 177.557 176.600 0.042 0.000 1.108 133 E CA -0.080 56.344 56.400 0.039 0.000 0.943 133 E CB 0.514 30.239 29.700 0.041 0.000 0.961 133 E HN 0.102 nan 8.360 nan 0.000 0.443 134 E N 1.450 121.673 120.200 0.038 0.000 2.106 134 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 134 E C 1.637 178.267 176.600 0.050 0.000 0.984 134 E CA 0.931 57.355 56.400 0.040 0.000 0.806 134 E CB 0.056 29.776 29.700 0.033 0.000 0.750 134 E HN 0.521 nan 8.360 nan 0.000 0.458 135 E N -0.225 120.006 120.200 0.052 0.000 2.070 135 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 135 E C 0.631 177.280 176.600 0.081 0.000 1.004 135 E CA 0.835 57.274 56.400 0.066 0.000 0.805 135 E CB 0.122 29.860 29.700 0.063 0.000 0.744 135 E HN 0.081 nan 8.360 nan 0.000 0.451 136 M N -0.626 119.018 119.600 0.073 0.000 2.197 136 M HA 0.396 4.876 4.480 -0.000 0.000 0.305 136 M C 0.718 177.060 176.300 0.070 0.000 1.162 136 M CA 0.260 55.605 55.300 0.075 0.000 1.099 136 M CB 0.657 33.296 32.600 0.065 0.000 1.430 136 M HN 0.205 nan 8.290 nan 0.000 0.481 137 G N -0.265 108.575 108.800 0.067 0.000 2.334 137 G HA2 0.136 4.096 3.960 -0.000 0.000 0.315 137 G HA3 0.136 4.096 3.960 -0.000 0.000 0.315 137 G C -1.528 173.419 174.900 0.078 0.000 1.284 137 G CA -1.094 44.046 45.100 0.067 0.000 0.985 137 G HN 0.609 nan 8.290 nan 0.000 0.504 138 V N 0.818 120.793 119.914 0.101 0.000 2.655 138 V HA 0.302 4.422 4.120 -0.000 0.000 0.300 138 V C 1.462 177.697 176.094 0.235 0.000 1.044 138 V CA 0.481 62.864 62.300 0.139 0.000 1.095 138 V CB 1.173 33.094 31.823 0.163 0.000 0.952 138 V HN 0.632 nan 8.190 nan 0.000 0.485 139 L N 3.839 125.109 121.223 0.078 0.000 2.638 139 L HA 0.406 4.746 4.340 -0.000 0.000 0.232 139 L C 0.873 177.393 176.870 -0.584 0.000 1.099 139 L CA 0.299 55.069 54.840 -0.115 0.000 0.883 139 L CB 0.181 42.167 42.059 -0.122 0.000 1.136 139 L HN 0.572 nan 8.230 nan 0.000 0.492 140 R N 0.878 121.218 120.500 -0.267 0.000 2.937 140 R HA 0.534 4.874 4.340 -0.000 0.000 0.273 140 R C -2.077 174.253 176.300 0.050 0.000 1.176 140 R CA -0.000 55.933 56.100 -0.278 0.000 1.132 140 R CB 1.595 31.741 30.300 -0.257 0.000 1.270 140 R HN -0.065 nan 8.270 nan 0.000 0.425 141 A N 5.600 128.548 122.820 0.213 0.000 2.371 141 A HA 0.701 5.021 4.320 -0.000 0.000 0.311 141 A C -0.758 176.878 177.584 0.087 0.000 1.068 141 A CA -0.671 51.449 52.037 0.139 0.000 0.744 141 A CB 1.265 20.360 19.000 0.158 0.000 1.239 141 A HN 0.555 nan 8.150 nan 0.000 0.435 142 L N 0.805 122.047 121.223 0.031 0.000 2.416 142 L HA 0.412 4.752 4.340 -0.000 0.000 0.262 142 L C 0.487 177.373 176.870 0.026 0.000 1.093 142 L CA -0.704 54.147 54.840 0.019 0.000 0.801 142 L CB 1.343 43.395 42.059 -0.012 0.000 1.191 142 L HN 0.792 nan 8.230 nan 0.000 0.459 143 C N 0.221 119.535 119.300 0.023 0.000 2.605 143 C HA 0.126 4.586 4.460 -0.000 0.000 0.404 143 C C 1.988 176.992 174.990 0.024 0.000 1.284 143 C CA -0.254 58.777 59.018 0.022 0.000 2.199 143 C CB 0.714 28.465 27.740 0.019 0.000 2.647 143 C HN 0.915 nan 8.230 nan 0.000 0.604 144 S N 2.971 118.686 115.700 0.025 0.000 2.348 144 S HA -0.164 4.305 4.470 -0.000 0.000 0.221 144 S C 1.753 176.369 174.600 0.026 0.000 1.033 144 S CA 2.132 60.350 58.200 0.030 0.000 1.010 144 S CB -0.443 62.772 63.200 0.025 0.000 0.891 144 S HN 0.928 nan 8.310 nan 0.000 0.442 145 N N 1.170 119.881 118.700 0.019 0.000 2.081 145 N HA -0.105 4.635 4.740 -0.000 0.000 0.191 145 N C 1.924 177.443 175.510 0.015 0.000 1.053 145 N CA 2.094 55.153 53.050 0.015 0.000 0.846 145 N CB -0.683 37.811 38.487 0.011 0.000 1.032 145 N HN 0.563 nan 8.380 nan 0.000 0.431 146 C N -2.110 117.198 119.300 0.014 0.000 2.906 146 C HA 0.538 4.998 4.460 -0.000 0.000 0.274 146 C C 0.753 175.750 174.990 0.011 0.000 1.257 146 C CA -0.407 58.618 59.018 0.012 0.000 1.695 146 C CB -0.385 27.361 27.740 0.010 0.000 1.958 146 C HN 0.417 nan 8.230 nan 0.000 0.619 147 K N 0.187 120.595 120.400 0.013 0.000 3.553 147 K HA -0.131 4.189 4.320 -0.000 0.000 0.303 147 K C 0.137 176.740 176.600 0.006 0.000 1.327 147 K CA 1.415 57.707 56.287 0.009 0.000 0.983 147 K CB -2.711 29.792 32.500 0.006 0.000 1.275 147 K HN 0.682 nan 8.250 nan 0.000 0.453 148 T N 1.879 116.439 114.554 0.010 0.000 2.932 148 T HA 0.024 4.374 4.350 -0.000 0.000 0.312 148 T C 0.583 175.294 174.700 0.019 0.000 1.071 148 T CA -0.130 61.977 62.100 0.012 0.000 1.128 148 T CB 0.911 69.787 68.868 0.014 0.000 0.984 148 T HN 0.159 nan 8.240 nan 0.000 0.549 149 E N 3.057 123.268 120.200 0.018 0.000 2.417 149 E HA 0.051 4.401 4.350 -0.000 0.000 0.261 149 E C -0.006 176.633 176.600 0.065 0.000 1.000 149 E CA -0.100 56.320 56.400 0.034 0.000 0.919 149 E CB 0.363 30.071 29.700 0.013 0.000 0.955 149 E HN 0.452 nan 8.360 nan 0.000 0.455 150 M N 3.159 122.824 119.600 0.108 0.000 2.247 150 M HA 0.242 4.722 4.480 -0.000 0.000 0.326 150 M C -0.445 175.963 176.300 0.181 0.000 1.134 150 M CA -0.678 54.688 55.300 0.111 0.000 1.136 150 M CB 1.471 34.119 32.600 0.081 0.000 1.454 150 M HN 0.285 nan 8.290 nan 0.000 0.467 151 V N 1.684 121.663 119.914 0.108 0.000 2.581 151 V HA 0.402 4.522 4.120 -0.000 0.000 0.303 151 V C 0.009 176.118 176.094 0.025 0.000 1.041 151 V CA -0.913 61.466 62.300 0.132 0.000 0.907 151 V CB 1.840 33.713 31.823 0.083 0.000 0.994 151 V HN 0.795 nan 8.190 nan 0.000 0.442 152 R N 2.801 123.312 120.500 0.018 0.000 2.316 152 R HA 0.253 4.592 4.340 -0.000 0.000 0.314 152 R C -0.209 176.063 176.300 -0.046 0.000 1.069 152 R CA -0.047 55.980 56.100 -0.123 0.000 0.959 152 R CB 0.415 30.638 30.300 -0.128 0.000 0.987 152 R HN 0.838 nan 8.270 nan 0.000 0.446 153 E N 4.007 124.169 120.200 -0.063 0.000 2.207 153 E HA 0.293 4.642 4.350 -0.000 0.000 0.250 153 E C 0.232 176.809 176.600 -0.038 0.000 0.890 153 E CA 0.205 56.584 56.400 -0.034 0.000 0.749 153 E CB 0.971 30.656 29.700 -0.025 0.000 1.193 153 E HN 0.923 nan 8.360 nan 0.000 0.423 154 G N 4.835 113.619 108.800 -0.026 0.000 2.595 154 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.297 154 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.297 154 G C 0.068 174.947 174.900 -0.035 0.000 1.181 154 G CA 0.434 45.520 45.100 -0.023 0.000 0.963 154 G HN 0.709 nan 8.290 nan 0.000 0.541 155 D N 0.192 120.568 120.400 -0.039 0.000 2.980 155 D HA 0.595 5.234 4.640 -0.000 0.000 0.333 155 D C 0.092 176.352 176.300 -0.066 0.000 1.356 155 D CA -0.251 53.719 54.000 -0.049 0.000 0.847 155 D CB 0.482 41.265 40.800 -0.029 0.000 1.122 155 D HN 0.487 nan 8.370 nan 0.000 0.475 156 I N 0.240 120.757 120.570 -0.087 0.000 3.006 156 I HA 0.381 4.551 4.170 -0.000 0.000 0.306 156 I C -1.192 174.845 176.117 -0.133 0.000 1.250 156 I CA -0.903 60.343 61.300 -0.091 0.000 0.996 156 I CB 2.681 40.648 38.000 -0.056 0.000 1.261 156 I HN 0.031 nan 8.210 nan 0.000 0.442 157 L N 4.630 125.773 121.223 -0.134 0.000 2.305 157 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 157 L C -0.163 176.665 176.870 -0.070 0.000 1.013 157 L CA -0.567 54.184 54.840 -0.148 0.000 0.819 157 L CB 1.520 43.467 42.059 -0.186 0.000 1.227 157 L HN 0.400 nan 8.230 nan 0.000 0.417 158 K N 2.735 123.107 120.400 -0.047 0.000 2.292 158 K HA 0.321 4.640 4.320 -0.000 0.000 0.257 158 K C -0.929 175.670 176.600 -0.001 0.000 0.940 158 K CA -0.595 55.680 56.287 -0.019 0.000 0.811 158 K CB 2.090 34.581 32.500 -0.016 0.000 1.120 158 K HN 0.686 nan 8.250 nan 0.000 0.428 159 C N 7.117 126.420 119.300 0.004 0.000 2.651 159 C HA 0.194 4.654 4.460 -0.000 0.000 0.410 159 C C -0.820 174.178 174.990 0.013 0.000 1.372 159 C CA -1.733 57.293 59.018 0.013 0.000 1.707 159 C CB -0.026 27.721 27.740 0.012 0.000 2.501 159 C HN 0.697 nan 8.230 nan 0.000 0.598 160 P HA -0.124 nan 4.420 nan 0.000 0.221 160 P C 1.023 178.330 177.300 0.012 0.000 1.150 160 P CA 1.456 64.566 63.100 0.016 0.000 0.800 160 P CB 0.294 32.006 31.700 0.021 0.000 0.787 161 E N -0.392 119.815 120.200 0.012 0.000 2.079 161 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 161 E C 2.068 178.673 176.600 0.008 0.000 0.961 161 E CA 1.003 57.409 56.400 0.009 0.000 0.823 161 E CB -0.532 29.173 29.700 0.009 0.000 0.789 161 E HN 0.225 nan 8.360 nan 0.000 0.459 162 C N -1.340 117.965 119.300 0.008 0.000 2.558 162 C HA 0.573 5.033 4.460 -0.000 0.000 0.288 162 C C 1.957 176.950 174.990 0.005 0.000 1.338 162 C CA 0.799 59.821 59.018 0.006 0.000 1.760 162 C CB -0.247 27.497 27.740 0.007 0.000 2.159 162 C HN 0.628 nan 8.230 nan 0.000 0.518 163 G N 0.993 109.797 108.800 0.005 0.000 2.195 163 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.224 163 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.224 163 G C 0.340 175.241 174.900 0.001 0.000 0.990 163 G CA 0.293 45.395 45.100 0.003 0.000 0.639 163 G HN 0.952 nan 8.290 nan 0.000 0.514 164 R N 0.363 120.864 120.500 0.002 0.000 2.756 164 R HA 0.415 4.754 4.340 -0.000 0.000 0.264 164 R C -0.183 176.115 176.300 -0.003 0.000 1.026 164 R CA 0.395 56.495 56.100 0.000 0.000 1.121 164 R CB 0.389 30.691 30.300 0.003 0.000 0.999 164 R HN 0.135 nan 8.270 nan 0.000 0.449 165 V N 3.155 123.065 119.914 -0.006 0.000 2.628 165 V HA 0.352 4.471 4.120 -0.000 0.000 0.306 165 V C -0.669 175.417 176.094 -0.014 0.000 1.045 165 V CA -0.568 61.724 62.300 -0.014 0.000 0.905 165 V CB 1.914 33.728 31.823 -0.015 0.000 0.997 165 V HN 0.861 nan 8.190 nan 0.000 0.436 166 E N 2.509 122.695 120.200 -0.022 0.000 2.275 166 E HA 0.418 4.768 4.350 -0.000 0.000 0.270 166 E C -1.178 175.401 176.600 -0.035 0.000 0.882 166 E CA -0.795 55.592 56.400 -0.020 0.000 0.758 166 E CB 2.785 32.478 29.700 -0.012 0.000 1.195 166 E HN 0.514 nan 8.360 nan 0.000 0.419 167 K N 4.008 124.392 120.400 -0.027 0.000 2.240 167 K HA 0.410 4.729 4.320 -0.000 0.000 0.271 167 K C -0.571 176.015 176.600 -0.024 0.000 1.018 167 K CA -0.404 55.864 56.287 -0.032 0.000 0.874 167 K CB 0.728 33.215 32.500 -0.022 0.000 1.098 167 K HN 0.594 nan 8.250 nan 0.000 0.458 168 R N 1.655 122.136 120.500 -0.032 0.000 2.870 168 R HA 0.394 4.734 4.340 -0.000 0.000 0.262 168 R C -1.115 175.176 176.300 -0.015 0.000 1.112 168 R CA -1.279 54.811 56.100 -0.016 0.000 0.976 168 R CB 0.398 30.695 30.300 -0.006 0.000 1.261 168 R HN 0.129 nan 8.270 nan 0.000 0.453 169 K N 1.683 122.085 120.400 0.003 0.000 2.349 169 K HA 0.282 4.601 4.320 -0.000 0.000 0.289 169 K C -0.687 175.927 176.600 0.023 0.000 1.064 169 K CA -0.064 56.231 56.287 0.013 0.000 0.947 169 K CB 0.107 32.621 32.500 0.024 0.000 1.007 169 K HN 0.483 nan 8.250 nan 0.000 0.478 170 I N 2.595 123.174 120.570 0.015 0.000 2.339 170 I HA 0.041 4.211 4.170 -0.000 0.000 0.290 170 I C 0.679 176.839 176.117 0.072 0.000 0.994 170 I CA -0.605 60.712 61.300 0.029 0.000 1.191 170 I CB 1.727 39.697 38.000 -0.051 0.000 1.343 170 I HN 0.474 nan 8.210 nan 0.000 0.458 171 S N 3.434 119.210 115.700 0.126 0.000 2.549 171 S HA -0.007 4.462 4.470 -0.000 0.000 0.286 171 S C 1.573 176.250 174.600 0.129 0.000 1.314 171 S CA 0.024 58.297 58.200 0.121 0.000 1.062 171 S CB 0.756 64.035 63.200 0.132 0.000 0.865 171 S HN 0.823 nan 8.310 nan 0.000 0.498 172 T N 1.100 115.711 114.554 0.095 0.000 2.996 172 T HA -0.069 4.280 4.350 -0.000 0.000 0.271 172 T C 0.688 175.449 174.700 0.103 0.000 1.126 172 T CA 1.240 63.391 62.100 0.085 0.000 1.103 172 T CB -0.282 68.623 68.868 0.061 0.000 0.870 172 T HN 0.627 nan 8.240 nan 0.000 0.528 173 D N -0.117 120.354 120.400 0.119 0.000 2.339 173 D HA 0.134 4.773 4.640 -0.000 0.000 0.217 173 D C 0.011 176.379 176.300 0.115 0.000 1.050 173 D CA -0.356 53.710 54.000 0.111 0.000 0.856 173 D CB -0.372 40.498 40.800 0.117 0.000 0.922 173 D HN 0.562 nan 8.370 nan 0.000 0.518 174 Y N 1.154 121.476 120.300 0.038 0.000 2.881 174 Y HA 0.092 4.642 4.550 -0.000 0.000 0.335 174 Y C 1.718 177.633 175.900 0.025 0.000 1.263 174 Y CA 1.469 59.585 58.100 0.026 0.000 1.572 174 Y CB 0.333 38.803 38.460 0.017 0.000 1.237 174 Y HN 0.255 nan 8.280 nan 0.000 0.568 175 G N 4.175 112.729 108.800 -0.409 0.000 2.212 175 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.266 175 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.266 175 G C 1.151 176.017 174.900 -0.057 0.000 0.978 175 G CA 0.651 45.636 45.100 -0.190 0.000 0.632 175 G HN 0.672 nan 8.290 nan 0.000 0.537 176 K N 0.349 120.736 120.400 -0.021 0.000 2.366 176 K HA 0.338 4.658 4.320 -0.000 0.000 0.198 176 K C 1.872 178.479 176.600 0.010 0.000 1.044 176 K CA 0.643 56.938 56.287 0.013 0.000 0.973 176 K CB -0.143 32.379 32.500 0.037 0.000 0.767 176 K HN 1.355 nan 8.250 nan 0.000 0.475 177 G N 2.057 110.854 108.800 -0.006 0.000 2.221 177 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.265 177 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.265 177 G C -0.543 174.410 174.900 0.089 0.000 1.041 177 G CA 0.440 45.551 45.100 0.019 0.000 0.807 177 G HN 0.401 nan 8.290 nan 0.000 0.502 178 E N -1.195 119.081 120.200 0.127 0.000 2.433 178 E HA 0.730 5.080 4.350 -0.000 0.000 0.278 178 E C -0.068 176.724 176.600 0.319 0.000 0.976 178 E CA -0.966 55.545 56.400 0.184 0.000 0.793 178 E CB 2.019 31.759 29.700 0.067 0.000 1.311 178 E HN 0.544 nan 8.360 nan 0.000 0.460 179 W N 0.000 121.291 121.300 -0.015 0.000 2.388 179 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 179 W CA 0.000 57.340 57.345 -0.009 0.000 1.226 179 W CB 0.000 29.452 29.460 -0.013 0.000 1.126 179 W HN 0.000 nan 8.180 nan 0.000 0.535