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 1o5i_1_B DATA FIRST_RESID 4 DATA SEQUENCE GIRDKGVLVL AASRGIGRAV ADVLSQEGAE VTIcARNEEL LKRSGHRYVV DATA SEQUENCE cDLRKDLDLL FEKVKEVDIL VLNAGGPKAG FFDELTNEDF KEAIDSLFLN DATA SEQUENCE MIKIVRNYLP AMKEKGWGRI VAITSFSVIS PIENLYTSNS ARMALTGFLK DATA SEQUENCE TLSFEVAPYG ITVNCVAPGW TETERVKELL SEEKKKQVES QIPMRRMAKP DATA SEQUENCE EEIASVVAFL CSEKASYLTG QTIVVDGGLS KFPL 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.850 174.900 -0.084 0.000 0.946 4 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 5 I N -0.706 119.832 120.570 -0.053 0.000 3.817 5 I HA 0.502 4.672 4.170 -0.000 0.000 0.322 5 I C 0.503 176.591 176.117 -0.048 0.000 1.512 5 I CA -0.776 60.486 61.300 -0.064 0.000 1.066 5 I CB 0.440 38.444 38.000 0.008 0.000 1.336 5 I HN 0.281 nan 8.210 nan 0.000 0.539 6 R N 2.413 122.885 120.500 -0.048 0.000 2.502 6 R HA -0.030 4.310 4.340 -0.000 0.000 0.292 6 R C -0.040 176.229 176.300 -0.051 0.000 0.998 6 R CA 1.252 57.331 56.100 -0.036 0.000 1.056 6 R CB 0.071 30.352 30.300 -0.030 0.000 0.939 6 R HN 0.460 nan 8.270 nan 0.000 0.411 7 D N 1.260 121.641 120.400 -0.031 0.000 3.028 7 D HA -0.164 4.476 4.640 -0.000 0.000 0.207 7 D C -0.814 175.464 176.300 -0.037 0.000 1.100 7 D CA 1.201 55.183 54.000 -0.030 0.000 0.995 7 D CB -0.448 40.330 40.800 -0.037 0.000 1.108 7 D HN 0.606 nan 8.370 nan 0.000 0.421 8 K N 0.884 121.256 120.400 -0.046 0.000 2.270 8 K HA 0.452 4.772 4.320 -0.000 0.000 0.276 8 K C 0.988 177.596 176.600 0.014 0.000 1.023 8 K CA 0.009 56.278 56.287 -0.029 0.000 0.955 8 K CB 0.953 33.431 32.500 -0.037 0.000 0.975 8 K HN 0.103 nan 8.250 nan 0.000 0.471 9 G N 1.071 109.888 108.800 0.029 0.000 2.370 9 G HA2 0.394 4.354 3.960 -0.000 0.000 0.272 9 G HA3 0.394 4.354 3.960 -0.000 0.000 0.272 9 G C -0.621 174.290 174.900 0.018 0.000 1.208 9 G CA -0.420 44.694 45.100 0.024 0.000 0.856 9 G HN 0.265 nan 8.290 nan 0.000 0.500 10 V N 3.349 123.261 119.914 -0.002 0.000 2.638 10 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 10 V C -0.609 175.448 176.094 -0.062 0.000 1.052 10 V CA -0.838 61.449 62.300 -0.022 0.000 0.885 10 V CB 1.695 33.517 31.823 -0.000 0.000 0.999 10 V HN 0.733 nan 8.190 nan 0.000 0.424 11 L N 6.156 127.313 121.223 -0.109 0.000 2.341 11 L HA 0.850 5.190 4.340 -0.000 0.000 0.278 11 L C -0.858 175.957 176.870 -0.093 0.000 1.005 11 L CA -0.117 54.649 54.840 -0.123 0.000 0.818 11 L CB 1.961 43.883 42.059 -0.228 0.000 1.259 11 L HN 0.439 nan 8.230 nan 0.000 0.418 12 V N 6.027 125.896 119.914 -0.073 0.000 2.487 12 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 12 V C 0.108 176.177 176.094 -0.043 0.000 1.028 12 V CA -0.648 61.616 62.300 -0.059 0.000 0.860 12 V CB 1.490 33.267 31.823 -0.076 0.000 0.991 12 V HN 0.680 nan 8.190 nan 0.000 0.427 13 L N 3.144 124.352 121.223 -0.026 0.000 2.421 13 L HA 0.638 4.978 4.340 -0.000 0.000 0.263 13 L C 1.165 178.028 176.870 -0.012 0.000 1.122 13 L CA -0.408 54.426 54.840 -0.010 0.000 0.804 13 L CB 0.926 42.986 42.059 0.002 0.000 1.150 13 L HN 0.911 nan 8.230 nan 0.000 0.457 14 A N 1.787 124.603 122.820 -0.006 0.000 2.511 14 A HA -0.108 4.212 4.320 -0.000 0.000 0.297 14 A C 0.692 178.268 177.584 -0.013 0.000 1.476 14 A CA 0.945 52.978 52.037 -0.007 0.000 0.757 14 A CB -1.564 17.432 19.000 -0.006 0.000 1.072 14 A HN 0.991 nan 8.150 nan 0.000 0.413 15 A N -0.162 122.647 122.820 -0.018 0.000 2.606 15 A HA 0.570 4.890 4.320 -0.000 0.000 0.290 15 A C 1.532 179.098 177.584 -0.030 0.000 1.174 15 A CA 1.121 53.138 52.037 -0.033 0.000 0.958 15 A CB -0.338 18.625 19.000 -0.061 0.000 1.194 15 A HN 1.844 nan 8.150 nan 0.000 0.526 16 S N -0.407 115.284 115.700 -0.015 0.000 2.458 16 S HA 0.227 4.697 4.470 -0.000 0.000 0.223 16 S C 0.967 175.567 174.600 -0.001 0.000 1.019 16 S CA 0.080 58.274 58.200 -0.010 0.000 0.937 16 S CB 0.160 63.347 63.200 -0.022 0.000 0.788 16 S HN 0.543 nan 8.310 nan 0.000 0.511 17 R N -0.468 120.032 120.500 -0.001 0.000 2.905 17 R HA 0.631 4.971 4.340 -0.000 0.000 0.260 17 R C 0.772 177.076 176.300 0.008 0.000 1.086 17 R CA -0.383 55.721 56.100 0.006 0.000 0.978 17 R CB 0.933 31.236 30.300 0.005 0.000 1.215 17 R HN 0.305 nan 8.270 nan 0.000 0.480 18 G N 0.830 109.638 108.800 0.014 0.000 2.566 18 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.280 18 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.280 18 G C 0.770 175.679 174.900 0.016 0.000 1.225 18 G CA 0.326 45.436 45.100 0.017 0.000 0.966 18 G HN 0.552 nan 8.290 nan 0.000 0.560 19 I N 1.644 122.223 120.570 0.014 0.000 2.252 19 I HA -0.030 4.140 4.170 -0.000 0.000 0.245 19 I C 3.078 179.199 176.117 0.007 0.000 1.102 19 I CA 1.931 63.239 61.300 0.014 0.000 1.385 19 I CB -0.654 37.354 38.000 0.013 0.000 1.064 19 I HN 0.658 nan 8.210 nan 0.000 0.414 20 G N 0.437 109.236 108.800 -0.002 0.000 2.432 20 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 20 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 20 G C 1.724 176.607 174.900 -0.028 0.000 1.135 20 G CA 0.642 45.733 45.100 -0.016 0.000 0.767 20 G HN 0.173 nan 8.290 nan 0.000 0.550 21 R N 1.221 121.713 120.500 -0.014 0.000 2.073 21 R HA 0.111 4.451 4.340 -0.000 0.000 0.234 21 R C 2.765 179.072 176.300 0.012 0.000 1.134 21 R CA 1.829 57.925 56.100 -0.007 0.000 0.952 21 R CB -0.983 29.328 30.300 0.018 0.000 0.850 21 R HN 0.222 nan 8.270 nan 0.000 0.433 22 A N -0.331 122.502 122.820 0.021 0.000 1.933 22 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 22 A C 2.333 179.936 177.584 0.031 0.000 1.175 22 A CA 1.699 53.757 52.037 0.035 0.000 0.628 22 A CB -0.670 18.350 19.000 0.032 0.000 0.814 22 A HN 0.183 nan 8.150 nan 0.000 0.444 23 V N -0.149 119.773 119.914 0.013 0.000 2.343 23 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 23 V C 3.050 179.141 176.094 -0.005 0.000 1.051 23 V CA 1.913 64.219 62.300 0.010 0.000 1.036 23 V CB -1.232 30.591 31.823 -0.000 0.000 0.654 23 V HN 0.616 nan 8.190 nan 0.000 0.451 24 A N 0.038 122.823 122.820 -0.057 0.000 1.902 24 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 24 A C 1.954 179.548 177.584 0.017 0.000 1.181 24 A CA 2.140 54.085 52.037 -0.153 0.000 0.623 24 A CB -0.672 18.050 19.000 -0.462 0.000 0.818 24 A HN 0.537 nan 8.150 nan 0.000 0.443 25 D N -0.422 120.048 120.400 0.117 0.000 2.117 25 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 25 D C 2.033 178.408 176.300 0.125 0.000 0.987 25 D CA 1.344 55.466 54.000 0.204 0.000 0.829 25 D CB -0.385 40.503 40.800 0.146 0.000 0.961 25 D HN 0.218 nan 8.370 nan 0.000 0.460 26 V N 0.762 120.726 119.914 0.083 0.000 2.244 26 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 26 V C 2.596 178.732 176.094 0.070 0.000 1.042 26 V CA 1.239 63.580 62.300 0.068 0.000 1.006 26 V CB -0.631 31.228 31.823 0.059 0.000 0.641 26 V HN 0.193 nan 8.190 nan 0.000 0.446 27 L N -0.039 121.223 121.223 0.065 0.000 2.081 27 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 27 L C 2.618 179.532 176.870 0.073 0.000 1.080 27 L CA 1.663 56.539 54.840 0.061 0.000 0.754 27 L CB -0.778 41.309 42.059 0.046 0.000 0.893 27 L HN 0.286 nan 8.230 nan 0.000 0.433 28 S N -0.596 115.171 115.700 0.111 0.000 2.368 28 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 28 S C 1.967 176.609 174.600 0.070 0.000 1.030 28 S CA 1.332 59.605 58.200 0.121 0.000 0.999 28 S CB -0.189 63.140 63.200 0.215 0.000 0.844 28 S HN 0.487 nan 8.310 nan 0.000 0.459 29 Q N 0.469 120.307 119.800 0.064 0.000 2.224 29 Q HA -0.050 4.290 4.340 -0.000 0.000 0.203 29 Q C 1.260 177.281 176.000 0.036 0.000 0.970 29 Q CA 0.861 56.689 55.803 0.042 0.000 0.865 29 Q CB -0.042 28.721 28.738 0.042 0.000 0.922 29 Q HN 0.604 nan 8.270 nan 0.000 0.445 30 E N -0.784 119.440 120.200 0.041 0.000 2.437 30 E HA 0.116 4.466 4.350 -0.000 0.000 0.189 30 E C 0.604 177.219 176.600 0.024 0.000 1.054 30 E CA 0.376 56.796 56.400 0.033 0.000 0.874 30 E CB 0.691 30.415 29.700 0.040 0.000 1.011 30 E HN 0.451 nan 8.360 nan 0.000 0.474 31 G N 1.435 110.251 108.800 0.027 0.000 2.157 31 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.239 31 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.239 31 G C 0.398 175.308 174.900 0.017 0.000 0.982 31 G CA -0.001 45.110 45.100 0.017 0.000 0.650 31 G HN 0.484 nan 8.290 nan 0.000 0.527 32 A N -0.287 122.550 122.820 0.028 0.000 2.371 32 A HA 0.671 4.991 4.320 -0.000 0.000 0.257 32 A C 0.309 177.917 177.584 0.039 0.000 1.089 32 A CA 0.002 52.055 52.037 0.027 0.000 0.794 32 A CB 0.446 19.467 19.000 0.035 0.000 1.029 32 A HN 0.279 nan 8.150 nan 0.000 0.488 33 E N 0.992 121.211 120.200 0.031 0.000 1.996 33 E HA 0.409 4.759 4.350 -0.000 0.000 0.280 33 E C -0.909 175.717 176.600 0.043 0.000 1.092 33 E CA 0.207 56.631 56.400 0.040 0.000 0.862 33 E CB 0.725 30.441 29.700 0.027 0.000 1.066 33 E HN 0.285 nan 8.360 nan 0.000 0.396 34 V N 4.020 123.977 119.914 0.071 0.000 2.398 34 V HA 0.393 4.513 4.120 -0.000 0.000 0.286 34 V C 0.073 176.199 176.094 0.054 0.000 1.026 34 V CA -0.585 61.745 62.300 0.050 0.000 0.868 34 V CB 1.935 33.792 31.823 0.057 0.000 0.982 34 V HN 0.576 nan 8.190 nan 0.000 0.443 35 T N 6.338 120.897 114.554 0.008 0.000 2.823 35 T HA 0.697 5.047 4.350 -0.000 0.000 0.279 35 T C -0.174 174.513 174.700 -0.022 0.000 0.998 35 T CA -0.253 61.858 62.100 0.019 0.000 0.994 35 T CB 1.392 70.269 68.868 0.015 0.000 0.960 35 T HN 0.625 nan 8.240 nan 0.000 0.448 36 I N -0.320 120.251 120.570 0.002 0.000 2.863 36 I HA 0.934 5.104 4.170 -0.000 0.000 0.311 36 I C -0.188 175.959 176.117 0.050 0.000 1.026 36 I CA -1.077 60.213 61.300 -0.018 0.000 1.077 36 I CB 1.726 39.684 38.000 -0.071 0.000 1.262 36 I HN 0.832 nan 8.210 nan 0.000 0.461 37 c N 3.144 121.763 118.600 0.032 0.000 3.086 37 c HA 1.033 5.603 4.570 -0.000 0.000 0.311 37 c C -0.352 173.757 174.090 0.032 0.000 1.260 37 c CA 0.391 56.753 56.329 0.055 0.000 1.426 37 c CB 0.796 43.330 42.510 0.041 0.000 1.826 37 c HN 1.565 nan 8.230 nan 0.000 0.474 38 A N 2.656 125.500 122.820 0.040 0.000 2.438 38 A HA 0.720 5.040 4.320 -0.000 0.000 0.301 38 A C 0.239 177.835 177.584 0.021 0.000 1.101 38 A CA -0.605 51.443 52.037 0.018 0.000 0.621 38 A CB 0.368 19.372 19.000 0.006 0.000 1.350 38 A HN 0.910 nan 8.150 nan 0.000 0.496 39 R N 0.018 120.523 120.500 0.008 0.000 2.075 39 R HA 0.012 4.351 4.340 -0.000 0.000 0.226 39 R C 0.283 176.588 176.300 0.008 0.000 1.114 39 R CA 0.860 56.964 56.100 0.007 0.000 0.972 39 R CB -0.043 30.256 30.300 -0.001 0.000 0.869 39 R HN 0.605 nan 8.270 nan 0.000 0.437 40 N N 1.889 120.587 118.700 -0.004 0.000 2.415 40 N HA -0.055 4.684 4.740 -0.000 0.000 0.246 40 N C 0.304 175.793 175.510 -0.034 0.000 1.078 40 N CA 0.295 53.336 53.050 -0.015 0.000 0.942 40 N CB 1.402 39.877 38.487 -0.021 0.000 1.140 40 N HN 0.189 nan 8.380 nan 0.000 0.501 41 E N 2.775 122.964 120.200 -0.019 0.000 2.150 41 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 41 E C 0.656 177.185 176.600 -0.119 0.000 0.985 41 E CA 1.042 57.420 56.400 -0.036 0.000 0.814 41 E CB 0.333 30.062 29.700 0.047 0.000 0.752 41 E HN 0.640 nan 8.360 nan 0.000 0.466 42 E N 0.274 120.430 120.200 -0.073 0.000 2.107 42 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 42 E C 2.257 178.796 176.600 -0.103 0.000 0.982 42 E CA 0.597 56.950 56.400 -0.078 0.000 0.809 42 E CB 0.020 29.696 29.700 -0.040 0.000 0.756 42 E HN 0.345 nan 8.360 nan 0.000 0.459 43 L N 0.755 121.923 121.223 -0.091 0.000 2.042 43 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 43 L C 2.467 179.250 176.870 -0.144 0.000 1.076 43 L CA 0.961 55.749 54.840 -0.087 0.000 0.749 43 L CB -0.339 41.686 42.059 -0.057 0.000 0.893 43 L HN 0.170 nan 8.230 nan 0.000 0.432 44 L N -0.598 120.481 121.223 -0.240 0.000 2.056 44 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 44 L C 2.617 179.110 176.870 -0.628 0.000 1.078 44 L CA 1.256 55.840 54.840 -0.426 0.000 0.749 44 L CB -0.442 41.266 42.059 -0.586 0.000 0.901 44 L HN 0.179 nan 8.230 nan 0.000 0.433 45 K N -0.019 120.010 120.400 -0.619 0.000 2.103 45 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 45 K C 2.139 178.642 176.600 -0.161 0.000 1.048 45 K CA 1.307 57.378 56.287 -0.359 0.000 0.930 45 K CB -0.109 32.283 32.500 -0.178 0.000 0.716 45 K HN 0.277 nan 8.250 nan 0.000 0.444 46 R N 0.408 120.829 120.500 -0.132 0.000 2.275 46 R HA -0.007 4.332 4.340 -0.000 0.000 0.199 46 R C 2.204 178.473 176.300 -0.051 0.000 0.989 46 R CA 0.970 57.028 56.100 -0.070 0.000 1.016 46 R CB 0.064 30.332 30.300 -0.054 0.000 0.918 46 R HN 0.214 nan 8.270 nan 0.000 0.473 47 S N -0.548 115.120 115.700 -0.053 0.000 2.515 47 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 47 S C 1.598 176.195 174.600 -0.006 0.000 0.987 47 S CA 0.695 58.906 58.200 0.018 0.000 0.936 47 S CB 0.160 63.410 63.200 0.084 0.000 0.766 47 S HN 0.470 nan 8.310 nan 0.000 0.528 48 G N 0.659 109.434 108.800 -0.043 0.000 2.184 48 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.264 48 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.264 48 G C 0.054 174.859 174.900 -0.159 0.000 0.975 48 G CA 0.509 45.544 45.100 -0.108 0.000 0.642 48 G HN 0.668 nan 8.290 nan 0.000 0.536 49 H N -0.169 118.931 119.070 0.050 0.000 2.595 49 H HA 0.447 5.003 4.556 -0.000 0.000 0.346 49 H C 0.775 176.196 175.328 0.155 0.000 1.181 49 H CA -0.790 55.306 56.048 0.079 0.000 1.242 49 H CB 0.879 30.681 29.762 0.066 0.000 1.652 49 H HN 0.133 nan 8.280 nan 0.000 0.548 50 R N 1.308 121.973 120.500 0.276 0.000 2.522 50 R HA 0.053 4.393 4.340 -0.000 0.000 0.284 50 R C -0.859 175.593 176.300 0.254 0.000 1.032 50 R CA 0.508 56.727 56.100 0.199 0.000 1.049 50 R CB 0.052 30.416 30.300 0.106 0.000 0.956 50 R HN 0.491 nan 8.270 nan 0.000 0.422 51 Y N -1.055 119.276 120.300 0.051 0.000 2.588 51 Y HA 0.655 5.205 4.550 -0.000 0.000 0.343 51 Y C -1.405 174.509 175.900 0.023 0.000 1.065 51 Y CA -1.300 56.820 58.100 0.034 0.000 1.038 51 Y CB 1.174 39.657 38.460 0.038 0.000 1.297 51 Y HN 0.124 nan 8.280 nan 0.000 0.467 52 V N 1.523 121.499 119.914 0.103 0.000 2.709 52 V HA 0.526 4.646 4.120 -0.000 0.000 0.308 52 V C -0.606 175.569 176.094 0.135 0.000 1.062 52 V CA -1.187 61.124 62.300 0.018 0.000 0.901 52 V CB 1.471 33.295 31.823 0.002 0.000 1.003 52 V HN 0.778 nan 8.190 nan 0.000 0.425 53 V N 3.323 123.310 119.914 0.122 0.000 2.470 53 V HA 0.436 4.556 4.120 -0.000 0.000 0.276 53 V C 0.353 176.468 176.094 0.036 0.000 1.040 53 V CA -0.041 62.322 62.300 0.104 0.000 1.008 53 V CB 0.547 32.427 31.823 0.095 0.000 0.990 53 V HN 1.215 nan 8.190 nan 0.000 0.477 54 c N 2.655 121.267 118.600 0.021 0.000 2.880 54 c HA 0.766 5.336 4.570 -0.000 0.000 0.320 54 c C -1.173 172.907 174.090 -0.017 0.000 1.176 54 c CA -0.799 55.521 56.329 -0.014 0.000 1.390 54 c CB 1.631 44.130 42.510 -0.018 0.000 1.846 54 c HN 0.764 nan 8.230 nan 0.000 0.478 55 D N 1.997 122.376 120.400 -0.034 0.000 2.481 55 D HA 0.526 5.166 4.640 -0.000 0.000 0.246 55 D C 0.335 176.614 176.300 -0.036 0.000 1.109 55 D CA -0.435 53.548 54.000 -0.028 0.000 0.845 55 D CB 1.666 42.451 40.800 -0.026 0.000 1.160 55 D HN 0.614 nan 8.370 nan 0.000 0.534 56 L N 3.116 124.324 121.223 -0.025 0.000 2.599 56 L HA 0.120 4.460 4.340 -0.000 0.000 0.230 56 L C 1.675 178.533 176.870 -0.021 0.000 1.141 56 L CA 0.546 55.372 54.840 -0.024 0.000 0.877 56 L CB -0.064 41.987 42.059 -0.012 0.000 1.009 56 L HN 0.199 nan 8.230 nan 0.000 0.447 57 R N -0.125 120.363 120.500 -0.021 0.000 2.334 57 R HA 0.125 4.465 4.340 -0.000 0.000 0.220 57 R C 0.375 176.661 176.300 -0.024 0.000 0.917 57 R CA 0.201 56.290 56.100 -0.018 0.000 1.073 57 R CB -0.258 30.033 30.300 -0.015 0.000 1.056 57 R HN 0.335 nan 8.270 nan 0.000 0.506 58 K N -0.383 119.996 120.400 -0.035 0.000 1.740 58 K HA 0.225 4.545 4.320 -0.000 0.000 0.273 58 K C -1.086 175.477 176.600 -0.062 0.000 0.796 58 K CA -0.954 55.309 56.287 -0.041 0.000 0.535 58 K CB 0.108 32.587 32.500 -0.035 0.000 2.513 58 K HN -0.103 nan 8.250 nan 0.000 0.873 59 D N 1.235 121.592 120.400 -0.071 0.000 2.372 59 D HA 0.099 4.739 4.640 -0.000 0.000 0.243 59 D C 0.534 176.730 176.300 -0.174 0.000 1.121 59 D CA -0.148 53.790 54.000 -0.103 0.000 0.898 59 D CB 1.380 42.129 40.800 -0.085 0.000 1.202 59 D HN 0.436 nan 8.370 nan 0.000 0.428 60 L N 0.473 121.523 121.223 -0.287 0.000 2.959 60 L HA 0.037 4.377 4.340 -0.000 0.000 0.259 60 L C 0.872 177.224 176.870 -0.863 0.000 1.185 60 L CA -0.242 54.270 54.840 -0.547 0.000 0.998 60 L CB 0.132 41.796 42.059 -0.657 0.000 1.337 60 L HN 0.298 nan 8.230 nan 0.000 0.555 61 D N 0.342 120.461 120.400 -0.468 0.000 2.149 61 D HA -0.207 4.432 4.640 -0.000 0.000 0.201 61 D C 2.053 178.244 176.300 -0.181 0.000 0.972 61 D CA 0.536 54.364 54.000 -0.287 0.000 0.835 61 D CB -0.078 40.665 40.800 -0.095 0.000 0.966 61 D HN 0.104 nan 8.370 nan 0.000 0.476 62 L N 0.298 121.424 121.223 -0.163 0.000 2.012 62 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 62 L C 2.085 178.911 176.870 -0.073 0.000 1.073 62 L CA 1.374 56.160 54.840 -0.090 0.000 0.748 62 L CB -0.954 41.058 42.059 -0.079 0.000 0.891 62 L HN 0.187 nan 8.230 nan 0.000 0.431 63 L N -1.192 119.939 121.223 -0.153 0.000 2.012 63 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 63 L C 2.237 179.202 176.870 0.159 0.000 1.073 63 L CA 1.939 56.747 54.840 -0.053 0.000 0.748 63 L CB -0.863 41.111 42.059 -0.143 0.000 0.891 63 L HN 0.212 nan 8.230 nan 0.000 0.431 64 F N -0.113 119.862 119.950 0.041 0.000 2.259 64 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 64 F C 2.642 178.442 175.800 -0.001 0.000 1.088 64 F CA 0.835 58.829 58.000 -0.010 0.000 1.358 64 F CB -1.028 37.912 39.000 -0.100 0.000 1.040 64 F HN 0.208 nan 8.300 nan 0.000 0.505 65 E N 0.646 120.951 120.200 0.174 0.000 2.072 65 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 65 E C 2.467 179.113 176.600 0.077 0.000 0.982 65 E CA 1.602 58.058 56.400 0.093 0.000 0.803 65 E CB -0.059 29.670 29.700 0.048 0.000 0.755 65 E HN 0.419 nan 8.360 nan 0.000 0.453 66 K N 0.526 120.968 120.400 0.069 0.000 2.305 66 K HA 0.078 4.398 4.320 -0.000 0.000 0.199 66 K C 0.991 177.634 176.600 0.073 0.000 1.047 66 K CA 0.667 56.979 56.287 0.042 0.000 0.976 66 K CB 0.178 32.679 32.500 0.002 0.000 0.765 66 K HN -0.029 nan 8.250 nan 0.000 0.474 67 V N 2.105 122.107 119.914 0.147 0.000 2.357 67 V HA 0.243 4.363 4.120 -0.000 0.000 0.281 67 V C 0.277 176.560 176.094 0.315 0.000 1.015 67 V CA -0.898 61.517 62.300 0.192 0.000 0.827 67 V CB 1.388 33.331 31.823 0.201 0.000 1.018 67 V HN 0.270 nan 8.190 nan 0.000 0.432 68 K N 2.548 123.078 120.400 0.217 0.000 2.099 68 K HA 0.262 4.582 4.320 -0.000 0.000 0.203 68 K C 0.800 177.540 176.600 0.233 0.000 1.047 68 K CA 1.292 57.682 56.287 0.172 0.000 0.963 68 K CB 0.562 33.114 32.500 0.087 0.000 0.759 68 K HN 0.802 nan 8.250 nan 0.000 0.451 69 E N 0.269 120.610 120.200 0.236 0.000 2.393 69 E HA 0.594 4.944 4.350 -0.000 0.000 0.273 69 E C -1.328 175.370 176.600 0.162 0.000 0.918 69 E CA -0.848 55.692 56.400 0.233 0.000 0.773 69 E CB 2.486 32.252 29.700 0.111 0.000 1.275 69 E HN -0.073 nan 8.360 nan 0.000 0.451 70 V N 2.080 122.073 119.914 0.130 0.000 2.737 70 V HA 0.240 4.360 4.120 -0.000 0.000 0.298 70 V C -0.403 175.724 176.094 0.055 0.000 1.163 70 V CA -0.755 61.542 62.300 -0.005 0.000 0.925 70 V CB 1.924 33.557 31.823 -0.317 0.000 1.037 70 V HN 0.938 nan 8.190 nan 0.000 0.433 71 D N 3.437 123.892 120.400 0.093 0.000 2.249 71 D HA 0.179 4.819 4.640 -0.000 0.000 0.205 71 D C 0.379 176.792 176.300 0.188 0.000 0.962 71 D CA 1.262 55.389 54.000 0.211 0.000 0.860 71 D CB 1.196 42.174 40.800 0.296 0.000 0.955 71 D HN 0.403 nan 8.370 nan 0.000 0.505 72 I N 1.104 121.731 120.570 0.094 0.000 2.534 72 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 72 I C -1.366 174.730 176.117 -0.034 0.000 1.077 72 I CA -0.937 60.391 61.300 0.047 0.000 1.051 72 I CB 2.846 40.908 38.000 0.104 0.000 1.234 72 I HN -0.215 nan 8.210 nan 0.000 0.425 73 L N 8.293 129.484 121.223 -0.054 0.000 2.406 73 L HA 0.575 4.915 4.340 -0.000 0.000 0.270 73 L C -1.283 175.560 176.870 -0.045 0.000 0.982 73 L CA -0.374 54.419 54.840 -0.079 0.000 0.843 73 L CB 1.701 43.711 42.059 -0.082 0.000 1.225 73 L HN 0.302 nan 8.230 nan 0.000 0.412 74 V N 6.509 126.399 119.914 -0.041 0.000 2.328 74 V HA 0.401 4.521 4.120 -0.000 0.000 0.278 74 V C 0.175 176.262 176.094 -0.013 0.000 1.021 74 V CA -0.499 61.788 62.300 -0.021 0.000 0.838 74 V CB 1.274 33.086 31.823 -0.018 0.000 0.999 74 V HN 0.607 nan 8.190 nan 0.000 0.447 75 L N 4.896 126.120 121.223 0.003 0.000 2.305 75 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 75 L C 0.021 176.898 176.870 0.011 0.000 1.085 75 L CA 0.129 54.977 54.840 0.015 0.000 0.813 75 L CB 1.052 43.130 42.059 0.032 0.000 1.157 75 L HN 0.740 nan 8.230 nan 0.000 0.436 76 N N 2.007 120.712 118.700 0.008 0.000 2.598 76 N HA 0.784 5.524 4.740 -0.000 0.000 0.263 76 N C -1.770 173.741 175.510 0.002 0.000 1.254 76 N CA -0.332 52.719 53.050 0.003 0.000 0.863 76 N CB 2.014 40.499 38.487 -0.003 0.000 1.586 76 N HN 0.705 nan 8.380 nan 0.000 0.491 77 A N 0.389 123.208 122.820 -0.002 0.000 2.593 77 A HA 0.826 5.146 4.320 -0.000 0.000 0.290 77 A C -0.114 177.464 177.584 -0.011 0.000 1.126 77 A CA -0.369 51.665 52.037 -0.005 0.000 0.695 77 A CB 0.648 19.647 19.000 -0.001 0.000 1.290 77 A HN 0.746 nan 8.150 nan 0.000 0.414 78 G N -0.555 108.237 108.800 -0.013 0.000 2.569 78 G HA2 0.500 4.460 3.960 -0.000 0.000 0.249 78 G HA3 0.500 4.460 3.960 -0.000 0.000 0.249 78 G C 0.456 175.340 174.900 -0.026 0.000 1.216 78 G CA 0.272 45.361 45.100 -0.017 0.000 0.845 78 G HN 1.356 nan 8.290 nan 0.000 0.568 79 G N 1.481 110.262 108.800 -0.032 0.000 2.370 79 G HA2 0.548 4.508 3.960 -0.000 0.000 0.272 79 G HA3 0.548 4.508 3.960 -0.000 0.000 0.272 79 G C -1.401 173.470 174.900 -0.048 0.000 1.208 79 G CA -0.631 44.441 45.100 -0.048 0.000 0.856 79 G HN 0.632 nan 8.290 nan 0.000 0.500 80 P HA 0.282 nan 4.420 nan 0.000 0.289 80 P C -0.238 177.015 177.300 -0.078 0.000 1.299 80 P CA -0.652 62.408 63.100 -0.066 0.000 0.766 80 P CB 1.076 32.730 31.700 -0.076 0.000 1.226 81 K N -0.391 119.954 120.400 -0.091 0.000 2.412 81 K HA 0.397 4.717 4.320 -0.000 0.000 0.281 81 K C 0.131 176.668 176.600 -0.105 0.000 1.027 81 K CA -0.261 55.972 56.287 -0.090 0.000 0.989 81 K CB 0.224 32.668 32.500 -0.093 0.000 0.935 81 K HN 0.516 nan 8.250 nan 0.000 0.475 82 A N 2.281 125.049 122.820 -0.087 0.000 2.316 82 A HA 0.728 5.048 4.320 -0.000 0.000 0.284 82 A C 0.109 177.629 177.584 -0.107 0.000 1.115 82 A CA 0.186 52.163 52.037 -0.101 0.000 0.812 82 A CB 0.952 19.901 19.000 -0.085 0.000 1.064 82 A HN 0.798 nan 8.150 nan 0.000 0.489 83 G N -0.193 108.518 108.800 -0.148 0.000 2.361 83 G HA2 0.465 4.425 3.960 -0.000 0.000 0.299 83 G HA3 0.465 4.425 3.960 -0.000 0.000 0.299 83 G C -1.116 173.710 174.900 -0.122 0.000 1.544 83 G CA -0.887 44.138 45.100 -0.125 0.000 0.860 83 G HN 0.450 nan 8.290 nan 0.000 0.610 84 F N 0.050 120.083 119.950 0.139 0.000 2.368 84 F HA 0.542 5.069 4.527 -0.000 0.000 0.315 84 F C 1.590 177.426 175.800 0.059 0.000 1.145 84 F CA -0.632 57.490 58.000 0.204 0.000 1.095 84 F CB 0.622 39.734 39.000 0.186 0.000 1.286 84 F HN 0.425 nan 8.300 nan 0.000 0.530 85 F N 1.306 121.264 119.950 0.013 0.000 2.161 85 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 85 F C 1.922 177.678 175.800 -0.074 0.000 1.089 85 F CA 1.754 59.596 58.000 -0.264 0.000 1.282 85 F CB -0.464 38.395 39.000 -0.235 0.000 1.010 85 F HN 0.403 nan 8.300 nan 0.000 0.485 86 D N -0.215 120.184 120.400 -0.001 0.000 2.269 86 D HA -0.126 4.513 4.640 -0.000 0.000 0.208 86 D C 1.679 177.926 176.300 -0.090 0.000 0.963 86 D CA 1.224 55.158 54.000 -0.108 0.000 0.864 86 D CB -0.373 40.419 40.800 -0.014 0.000 0.936 86 D HN 0.621 nan 8.370 nan 0.000 0.505 87 E N 0.237 120.426 120.200 -0.020 0.000 2.394 87 E HA 0.093 4.443 4.350 -0.000 0.000 0.191 87 E C -0.117 176.449 176.600 -0.057 0.000 1.044 87 E CA -0.070 56.318 56.400 -0.020 0.000 0.939 87 E CB 0.070 29.790 29.700 0.034 0.000 1.089 87 E HN 0.185 nan 8.360 nan 0.000 0.456 88 L N 1.647 122.807 121.223 -0.104 0.000 2.386 88 L HA 0.387 4.727 4.340 -0.000 0.000 0.271 88 L C 0.168 176.984 176.870 -0.089 0.000 0.993 88 L CA -0.868 53.904 54.840 -0.112 0.000 0.819 88 L CB 2.194 44.173 42.059 -0.133 0.000 1.294 88 L HN 0.111 nan 8.230 nan 0.000 0.414 89 T N -2.433 112.094 114.554 -0.045 0.000 2.937 89 T HA 0.280 4.630 4.350 -0.000 0.000 0.283 89 T C 0.857 175.631 174.700 0.122 0.000 1.012 89 T CA -0.833 61.265 62.100 -0.003 0.000 0.997 89 T CB 1.272 70.129 68.868 -0.018 0.000 1.136 89 T HN 0.466 nan 8.240 nan 0.000 0.551 90 N N 0.524 119.286 118.700 0.102 0.000 2.223 90 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 90 N C 1.614 177.213 175.510 0.148 0.000 1.016 90 N CA 0.814 53.957 53.050 0.155 0.000 0.863 90 N CB -0.247 38.277 38.487 0.061 0.000 0.983 90 N HN 0.609 nan 8.380 nan 0.000 0.429 91 E N 1.319 121.564 120.200 0.074 0.000 2.110 91 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 91 E C 1.136 177.754 176.600 0.031 0.000 0.988 91 E CA 0.785 57.212 56.400 0.045 0.000 0.804 91 E CB -0.126 29.582 29.700 0.014 0.000 0.745 91 E HN 0.342 nan 8.360 nan 0.000 0.458 92 D N -0.287 120.109 120.400 -0.005 0.000 2.117 92 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 92 D C 1.885 178.103 176.300 -0.137 0.000 0.987 92 D CA 0.794 54.730 54.000 -0.107 0.000 0.829 92 D CB -0.407 40.264 40.800 -0.214 0.000 0.961 92 D HN 0.183 nan 8.370 nan 0.000 0.460 93 F N 1.258 121.215 119.950 0.011 0.000 2.186 93 F HA -0.066 4.462 4.527 0.000 0.000 0.299 93 F C 2.438 178.252 175.800 0.023 0.000 1.090 93 F CA 0.880 58.896 58.000 0.026 0.000 1.307 93 F CB -0.152 38.872 39.000 0.040 0.000 1.019 93 F HN -0.141 nan 8.300 nan 0.000 0.489 94 K N 0.495 121.008 120.400 0.188 0.000 2.062 94 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 94 K C 1.896 178.541 176.600 0.074 0.000 1.051 94 K CA 1.541 57.899 56.287 0.117 0.000 0.941 94 K CB -0.104 32.447 32.500 0.086 0.000 0.719 94 K HN 0.194 nan 8.250 nan 0.000 0.440 95 E N -0.051 120.174 120.200 0.042 0.000 2.106 95 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 95 E C 1.812 178.422 176.600 0.018 0.000 0.984 95 E CA 1.080 57.491 56.400 0.018 0.000 0.806 95 E CB -0.027 29.671 29.700 -0.004 0.000 0.750 95 E HN 0.430 nan 8.360 nan 0.000 0.458 96 A N 1.022 123.849 122.820 0.012 0.000 1.898 96 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 96 A C 2.125 179.745 177.584 0.060 0.000 1.181 96 A CA 0.924 52.968 52.037 0.011 0.000 0.620 96 A CB -0.384 18.602 19.000 -0.024 0.000 0.819 96 A HN 0.149 nan 8.150 nan 0.000 0.442 97 I N 0.385 121.012 120.570 0.095 0.000 2.226 97 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 97 I C 1.812 178.026 176.117 0.162 0.000 1.100 97 I CA 1.720 63.108 61.300 0.146 0.000 1.374 97 I CB -1.279 36.810 38.000 0.149 0.000 1.057 97 I HN 0.294 nan 8.210 nan 0.000 0.413 98 D N 0.778 121.236 120.400 0.096 0.000 2.104 98 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 98 D C 2.349 178.668 176.300 0.033 0.000 0.994 98 D CA 1.861 55.893 54.000 0.053 0.000 0.830 98 D CB -0.055 40.762 40.800 0.028 0.000 0.959 98 D HN 0.343 nan 8.370 nan 0.000 0.452 99 S N -0.059 115.661 115.700 0.034 0.000 2.388 99 S HA 0.047 4.517 4.470 -0.000 0.000 0.223 99 S C 2.140 176.758 174.600 0.031 0.000 1.034 99 S CA 0.265 58.475 58.200 0.017 0.000 0.963 99 S CB -0.335 62.869 63.200 0.007 0.000 0.827 99 S HN 0.181 nan 8.310 nan 0.000 0.481 100 L N -0.894 120.365 121.223 0.059 0.000 2.509 100 L HA 0.297 4.637 4.340 -0.000 0.000 0.222 100 L C 1.895 178.858 176.870 0.155 0.000 1.123 100 L CA 0.691 55.577 54.840 0.077 0.000 0.856 100 L CB -0.206 41.887 42.059 0.056 0.000 0.985 100 L HN 0.294 nan 8.230 nan 0.000 0.456 101 F N -0.157 119.770 119.950 -0.039 0.000 2.102 101 F HA 0.190 4.717 4.527 -0.000 0.000 0.245 101 F C 1.837 177.566 175.800 -0.118 0.000 1.049 101 F CA 0.187 58.145 58.000 -0.070 0.000 1.227 101 F CB -0.230 38.740 39.000 -0.050 0.000 1.527 101 F HN -0.290 nan 8.300 nan 0.000 0.624 102 L N 1.027 122.083 121.223 -0.278 0.000 2.046 102 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 102 L C 2.011 178.710 176.870 -0.285 0.000 1.077 102 L CA 1.430 56.011 54.840 -0.431 0.000 0.747 102 L CB -0.836 41.114 42.059 -0.181 0.000 0.896 102 L HN 0.305 nan 8.230 nan 0.000 0.432 103 N N -0.415 118.200 118.700 -0.143 0.000 2.309 103 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 103 N C 1.834 177.300 175.510 -0.072 0.000 1.018 103 N CA 1.090 54.091 53.050 -0.082 0.000 0.876 103 N CB 0.026 38.489 38.487 -0.039 0.000 0.972 103 N HN 0.288 nan 8.380 nan 0.000 0.434 104 M N 0.373 119.907 119.600 -0.111 0.000 2.200 104 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 104 M C 2.138 178.348 176.300 -0.151 0.000 1.066 104 M CA 0.724 55.976 55.300 -0.080 0.000 1.127 104 M CB -0.826 31.742 32.600 -0.052 0.000 1.379 104 M HN 0.058 nan 8.290 nan 0.000 0.420 105 I N 0.358 120.695 120.570 -0.388 0.000 2.226 105 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 105 I C 2.395 178.371 176.117 -0.236 0.000 1.100 105 I CA 1.279 62.266 61.300 -0.521 0.000 1.374 105 I CB -0.334 37.122 38.000 -0.907 0.000 1.057 105 I HN 0.312 nan 8.210 nan 0.000 0.413 106 K N 0.577 120.879 120.400 -0.164 0.000 2.097 106 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 106 K C 2.066 178.703 176.600 0.061 0.000 1.049 106 K CA 1.364 57.630 56.287 -0.034 0.000 0.933 106 K CB -0.150 32.366 32.500 0.026 0.000 0.717 106 K HN 0.347 nan 8.250 nan 0.000 0.442 107 I N 0.385 121.032 120.570 0.128 0.000 2.286 107 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 107 I C 2.260 178.472 176.117 0.158 0.000 1.104 107 I CA 0.734 62.184 61.300 0.250 0.000 1.397 107 I CB -0.138 38.026 38.000 0.273 0.000 1.072 107 I HN -0.092 nan 8.210 nan 0.000 0.417 108 V N 0.910 120.879 119.914 0.091 0.000 2.261 108 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 108 V C 2.662 178.762 176.094 0.011 0.000 1.047 108 V CA 2.132 64.486 62.300 0.090 0.000 1.015 108 V CB -0.642 31.259 31.823 0.130 0.000 0.642 108 V HN 0.396 nan 8.190 nan 0.000 0.446 109 R N 0.826 121.306 120.500 -0.034 0.000 2.140 109 R HA -0.285 4.055 4.340 -0.000 0.000 0.250 109 R C 1.988 178.165 176.300 -0.205 0.000 1.150 109 R CA 2.704 58.747 56.100 -0.094 0.000 0.966 109 R CB -0.736 29.503 30.300 -0.103 0.000 0.869 109 R HN 0.676 nan 8.270 nan 0.000 0.445 110 N N -1.694 116.799 118.700 -0.346 0.000 2.171 110 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 110 N C 0.881 176.021 175.510 -0.617 0.000 1.021 110 N CA 1.370 54.006 53.050 -0.691 0.000 0.854 110 N CB -0.026 37.615 38.487 -1.411 0.000 0.994 110 N HN 0.339 nan 8.380 nan 0.000 0.426 111 Y N -0.595 119.589 120.300 -0.193 0.000 2.462 111 Y HA 0.249 4.799 4.550 -0.000 0.000 0.261 111 Y C 1.422 177.267 175.900 -0.091 0.000 1.146 111 Y CA -0.297 57.733 58.100 -0.117 0.000 1.283 111 Y CB 0.045 38.467 38.460 -0.064 0.000 1.090 111 Y HN 0.089 nan 8.280 nan 0.000 0.526 112 L N 1.598 122.826 121.223 0.008 0.000 2.017 112 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 112 L C -0.834 175.985 176.870 -0.085 0.000 1.073 112 L CA 1.833 56.648 54.840 -0.042 0.000 0.745 112 L CB -1.436 40.584 42.059 -0.066 0.000 0.894 112 L HN -0.049 nan 8.230 nan 0.000 0.432 113 P HA -0.211 nan 4.420 nan 0.000 0.216 113 P C 1.464 178.727 177.300 -0.061 0.000 1.154 113 P CA 2.226 65.262 63.100 -0.106 0.000 0.865 113 P CB -0.248 31.387 31.700 -0.109 0.000 0.789 114 A N -1.527 121.277 122.820 -0.026 0.000 2.014 114 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 114 A C 2.133 179.743 177.584 0.043 0.000 1.163 114 A CA 1.386 53.434 52.037 0.018 0.000 0.652 114 A CB -1.258 17.769 19.000 0.046 0.000 0.808 114 A HN 0.124 nan 8.150 nan 0.000 0.449 115 M N -0.736 118.883 119.600 0.033 0.000 2.132 115 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 115 M C 2.061 178.384 176.300 0.038 0.000 1.065 115 M CA 1.638 56.967 55.300 0.048 0.000 1.122 115 M CB -0.342 32.261 32.600 0.006 0.000 1.365 115 M HN 0.266 nan 8.290 nan 0.000 0.411 116 K N 0.295 120.667 120.400 -0.047 0.000 2.032 116 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 116 K C 2.027 178.680 176.600 0.088 0.000 1.048 116 K CA 1.407 57.662 56.287 -0.054 0.000 0.927 116 K CB -0.286 32.017 32.500 -0.329 0.000 0.712 116 K HN 0.309 nan 8.250 nan 0.000 0.441 117 E N 1.383 121.611 120.200 0.047 0.000 2.118 117 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 117 E C 1.337 177.990 176.600 0.088 0.000 0.992 117 E CA 1.474 57.913 56.400 0.066 0.000 0.804 117 E CB 0.173 29.895 29.700 0.037 0.000 0.741 117 E HN 0.122 nan 8.360 nan 0.000 0.458 118 K N -1.038 119.423 120.400 0.101 0.000 2.418 118 K HA 0.076 4.396 4.320 -0.000 0.000 0.195 118 K C 1.108 177.805 176.600 0.162 0.000 1.035 118 K CA 0.646 57.005 56.287 0.120 0.000 1.003 118 K CB 0.229 32.810 32.500 0.135 0.000 0.793 118 K HN 0.304 nan 8.250 nan 0.000 0.494 119 G N 0.244 109.153 108.800 0.182 0.000 2.153 119 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 119 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 119 G C -0.565 174.498 174.900 0.271 0.000 0.994 119 G CA 0.472 45.693 45.100 0.203 0.000 0.698 119 G HN 0.340 nan 8.290 nan 0.000 0.521 120 W N -0.735 120.595 121.300 0.051 0.000 3.256 120 W HA 0.580 5.240 4.660 -0.000 0.000 0.324 120 W C 0.108 176.640 176.519 0.022 0.000 1.196 120 W CA 0.318 57.682 57.345 0.032 0.000 1.206 120 W CB 1.626 31.097 29.460 0.018 0.000 1.385 120 W HN 0.807 nan 8.180 nan 0.000 0.522 121 G N 3.329 111.726 108.800 -0.672 0.000 2.523 121 G HA2 0.675 4.635 3.960 -0.000 0.000 0.291 121 G HA3 0.675 4.635 3.960 -0.000 0.000 0.291 121 G C -2.101 172.284 174.900 -0.858 0.000 1.450 121 G CA -1.149 43.606 45.100 -0.575 0.000 0.790 121 G HN 0.305 nan 8.290 nan 0.000 0.496 122 R N -0.070 120.137 120.500 -0.489 0.000 2.533 122 R HA 0.462 4.802 4.340 -0.000 0.000 0.288 122 R C -1.375 174.824 176.300 -0.168 0.000 1.039 122 R CA -0.620 55.272 56.100 -0.347 0.000 0.909 122 R CB 2.079 32.206 30.300 -0.288 0.000 1.195 122 R HN 0.481 nan 8.270 nan 0.000 0.438 123 I N 2.607 123.094 120.570 -0.138 0.000 2.406 123 I HA 0.419 4.589 4.170 -0.000 0.000 0.290 123 I C -0.383 175.699 176.117 -0.059 0.000 0.999 123 I CA -0.991 60.265 61.300 -0.074 0.000 1.124 123 I CB 2.182 40.150 38.000 -0.053 0.000 1.289 123 I HN 0.124 nan 8.210 nan 0.000 0.441 124 V N 5.333 125.228 119.914 -0.032 0.000 2.525 124 V HA 0.677 4.796 4.120 -0.000 0.000 0.299 124 V C -0.028 176.067 176.094 0.002 0.000 1.034 124 V CA -0.662 61.629 62.300 -0.016 0.000 0.863 124 V CB 1.632 33.450 31.823 -0.009 0.000 0.999 124 V HN 0.791 nan 8.190 nan 0.000 0.423 125 A N 5.848 128.674 122.820 0.011 0.000 2.292 125 A HA 0.849 5.169 4.320 -0.000 0.000 0.319 125 A C -0.466 177.128 177.584 0.017 0.000 1.206 125 A CA -0.497 51.553 52.037 0.022 0.000 0.835 125 A CB 0.474 19.498 19.000 0.040 0.000 1.164 125 A HN 0.815 nan 8.150 nan 0.000 0.505 126 I N 3.479 124.057 120.570 0.014 0.000 2.312 126 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 126 I C 1.262 177.382 176.117 0.004 0.000 1.031 126 I CA -0.032 61.275 61.300 0.010 0.000 1.293 126 I CB 1.279 39.283 38.000 0.007 0.000 1.403 126 I HN 0.961 nan 8.210 nan 0.000 0.484 127 T N 1.469 116.024 114.554 0.001 0.000 1.701 127 T HA 0.459 4.809 4.350 -0.000 0.000 0.180 127 T C 0.202 174.881 174.700 -0.035 0.000 0.686 127 T CA -0.461 61.630 62.100 -0.015 0.000 1.314 127 T CB 1.293 70.153 68.868 -0.013 0.000 3.356 127 T HN 0.461 nan 8.240 nan 0.000 0.410 128 S N -0.593 115.077 115.700 -0.051 0.000 2.552 128 S HA 0.409 4.879 4.470 -0.000 0.000 0.272 128 S C -0.041 174.521 174.600 -0.064 0.000 1.150 128 S CA -0.414 57.741 58.200 -0.075 0.000 0.849 128 S CB 0.961 64.051 63.200 -0.183 0.000 1.113 128 S HN 0.748 nan 8.310 nan 0.000 0.458 129 F N 2.751 122.639 119.950 -0.102 0.000 2.451 129 F HA 0.196 4.723 4.527 -0.000 0.000 0.299 129 F C 2.073 177.827 175.800 -0.077 0.000 1.101 129 F CA 1.405 59.363 58.000 -0.070 0.000 1.436 129 F CB -0.617 38.348 39.000 -0.058 0.000 1.074 129 F HN 0.482 nan 8.300 nan 0.000 0.553 130 S N 0.406 115.466 115.700 -1.066 0.000 2.465 130 S HA -0.115 4.355 4.470 -0.000 0.000 0.241 130 S C 1.939 176.306 174.600 -0.388 0.000 1.000 130 S CA 1.123 58.819 58.200 -0.841 0.000 0.964 130 S CB -0.752 62.029 63.200 -0.698 0.000 0.763 130 S HN 0.322 nan 8.310 nan 0.000 0.512 131 V N 1.486 121.246 119.914 -0.257 0.000 2.427 131 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 131 V C 1.865 177.871 176.094 -0.147 0.000 1.051 131 V CA 1.810 64.011 62.300 -0.164 0.000 1.048 131 V CB -0.542 31.217 31.823 -0.108 0.000 0.666 131 V HN 0.591 nan 8.190 nan 0.000 0.456 132 I N -2.131 118.370 120.570 -0.115 0.000 3.645 132 I HA 0.169 4.339 4.170 -0.000 0.000 0.300 132 I C 1.215 177.287 176.117 -0.076 0.000 1.260 132 I CA 0.782 62.013 61.300 -0.114 0.000 1.365 132 I CB 0.058 38.022 38.000 -0.060 0.000 1.077 132 I HN 0.080 nan 8.210 nan 0.000 0.439 133 S N 2.811 118.471 115.700 -0.067 0.000 2.112 133 S HA 0.410 4.880 4.470 -0.000 0.000 0.151 133 S C -2.619 171.885 174.600 -0.160 0.000 1.723 133 S CA -1.318 56.874 58.200 -0.013 0.000 1.263 133 S CB 0.155 63.484 63.200 0.215 0.000 1.194 133 S HN -0.050 nan 8.310 nan 0.000 0.419 134 P HA 0.080 nan 4.420 nan 0.000 0.260 134 P C -0.258 176.941 177.300 -0.168 0.000 1.185 134 P CA 0.160 63.135 63.100 -0.210 0.000 0.763 134 P CB 0.184 31.781 31.700 -0.173 0.000 0.776 135 I N 3.122 123.564 120.570 -0.214 0.000 2.519 135 I HA 0.034 4.204 4.170 -0.000 0.000 0.287 135 I C 1.738 177.781 176.117 -0.123 0.000 1.047 135 I CA -0.063 61.166 61.300 -0.118 0.000 1.381 135 I CB 0.536 38.456 38.000 -0.134 0.000 1.417 135 I HN 0.372 nan 8.210 nan 0.000 0.540 136 E N 3.209 123.386 120.200 -0.039 0.000 2.274 136 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 136 E C 0.604 177.128 176.600 -0.126 0.000 0.996 136 E CA 0.767 57.166 56.400 -0.001 0.000 0.840 136 E CB -0.033 29.802 29.700 0.224 0.000 0.772 136 E HN 0.648 nan 8.360 nan 0.000 0.491 137 N N 0.149 118.653 118.700 -0.326 0.000 2.275 137 N HA 0.028 4.768 4.740 -0.000 0.000 0.236 137 N C 0.116 175.495 175.510 -0.217 0.000 1.154 137 N CA 0.033 52.757 53.050 -0.542 0.000 0.866 137 N CB 0.076 37.980 38.487 -0.972 0.000 1.093 137 N HN 0.058 nan 8.380 nan 0.000 0.515 138 L N 0.909 122.025 121.223 -0.178 0.000 3.096 138 L HA 0.338 4.678 4.340 -0.000 0.000 0.247 138 L C 0.389 177.220 176.870 -0.065 0.000 1.321 138 L CA -0.547 54.217 54.840 -0.126 0.000 1.044 138 L CB -0.292 41.665 42.059 -0.169 0.000 1.434 138 L HN -0.040 nan 8.230 nan 0.000 0.533 139 Y N 0.404 120.655 120.300 -0.081 0.000 2.151 139 Y HA -0.345 4.205 4.550 -0.000 0.000 0.284 139 Y C 2.908 178.821 175.900 0.022 0.000 1.166 139 Y CA 2.361 60.480 58.100 0.032 0.000 1.163 139 Y CB -0.399 38.170 38.460 0.182 0.000 0.974 139 Y HN 0.488 nan 8.280 nan 0.000 0.511 140 T N -3.625 110.923 114.554 -0.010 0.000 2.851 140 T HA -0.129 4.221 4.350 -0.000 0.000 0.262 140 T C 2.081 176.759 174.700 -0.036 0.000 1.043 140 T CA 1.104 63.126 62.100 -0.130 0.000 1.140 140 T CB -0.847 67.816 68.868 -0.341 0.000 0.872 140 T HN 0.376 nan 8.240 nan 0.000 0.446 141 S N 2.291 117.952 115.700 -0.065 0.000 2.395 141 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 141 S C 2.024 176.581 174.600 -0.071 0.000 1.027 141 S CA 0.596 58.755 58.200 -0.069 0.000 0.965 141 S CB -0.713 62.429 63.200 -0.096 0.000 0.812 141 S HN 0.392 nan 8.310 nan 0.000 0.482 142 N N 2.964 121.614 118.700 -0.084 0.000 2.007 142 N HA -0.118 4.622 4.740 -0.000 0.000 0.197 142 N C 2.193 177.663 175.510 -0.066 0.000 1.050 142 N CA 2.202 55.190 53.050 -0.104 0.000 0.856 142 N CB -0.996 37.414 38.487 -0.127 0.000 1.050 142 N HN 0.715 nan 8.380 nan 0.000 0.423 143 S N 0.532 116.226 115.700 -0.011 0.000 2.382 143 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 143 S C 2.123 176.695 174.600 -0.047 0.000 1.027 143 S CA 1.146 59.343 58.200 -0.005 0.000 0.991 143 S CB -0.517 62.734 63.200 0.085 0.000 0.823 143 S HN 0.420 nan 8.310 nan 0.000 0.469 144 A N 2.301 125.107 122.820 -0.023 0.000 1.930 144 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 144 A C 2.366 179.917 177.584 -0.055 0.000 1.175 144 A CA 1.139 53.146 52.037 -0.051 0.000 0.627 144 A CB -0.500 18.507 19.000 0.012 0.000 0.815 144 A HN 0.522 nan 8.150 nan 0.000 0.443 145 R N -0.935 119.539 120.500 -0.044 0.000 2.115 145 R HA 0.015 4.355 4.340 -0.000 0.000 0.226 145 R C 2.132 178.404 176.300 -0.046 0.000 1.100 145 R CA 1.313 57.393 56.100 -0.033 0.000 0.980 145 R CB -0.282 29.986 30.300 -0.053 0.000 0.875 145 R HN 0.457 nan 8.270 nan 0.000 0.445 146 M N 0.083 119.637 119.600 -0.077 0.000 2.117 146 M HA -0.073 4.407 4.480 -0.000 0.000 0.262 146 M C 2.470 178.713 176.300 -0.096 0.000 1.065 146 M CA 1.504 56.755 55.300 -0.082 0.000 1.114 146 M CB -0.713 31.831 32.600 -0.093 0.000 1.361 146 M HN 0.198 nan 8.290 nan 0.000 0.408 147 A N 0.690 123.398 122.820 -0.186 0.000 1.865 147 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 147 A C 2.220 179.702 177.584 -0.170 0.000 1.191 147 A CA 1.614 53.423 52.037 -0.379 0.000 0.623 147 A CB -0.997 17.509 19.000 -0.824 0.000 0.826 147 A HN 0.432 nan 8.150 nan 0.000 0.444 148 L N -0.144 121.106 121.223 0.045 0.000 2.046 148 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 148 L C 2.420 179.437 176.870 0.245 0.000 1.077 148 L CA 2.823 57.868 54.840 0.342 0.000 0.747 148 L CB -0.966 41.257 42.059 0.273 0.000 0.896 148 L HN 0.391 nan 8.230 nan 0.000 0.432 149 T N -0.600 114.014 114.554 0.100 0.000 2.746 149 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 149 T C 1.735 176.459 174.700 0.040 0.000 1.039 149 T CA 1.202 63.332 62.100 0.049 0.000 1.142 149 T CB -0.993 67.875 68.868 -0.001 0.000 0.866 149 T HN 0.587 nan 8.240 nan 0.000 0.444 150 G N 0.805 109.637 108.800 0.053 0.000 2.421 150 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 150 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 150 G C 1.353 176.314 174.900 0.101 0.000 1.171 150 G CA 0.558 45.689 45.100 0.051 0.000 0.775 150 G HN 0.489 nan 8.290 nan 0.000 0.543 151 F N 1.263 121.270 119.950 0.095 0.000 2.095 151 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 151 F C 2.357 178.178 175.800 0.036 0.000 1.104 151 F CA 1.352 59.432 58.000 0.133 0.000 1.232 151 F CB -0.176 39.002 39.000 0.298 0.000 0.987 151 F HN 0.055 nan 8.300 nan 0.000 0.475 152 L N -0.063 121.097 121.223 -0.104 0.000 2.156 152 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 152 L C 2.416 179.093 176.870 -0.323 0.000 1.095 152 L CA 1.270 55.961 54.840 -0.247 0.000 0.770 152 L CB -0.682 41.362 42.059 -0.025 0.000 0.914 152 L HN 0.085 nan 8.230 nan 0.000 0.439 153 K N 0.267 120.510 120.400 -0.263 0.000 2.026 153 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 153 K C 2.001 178.241 176.600 -0.600 0.000 1.048 153 K CA 1.987 58.037 56.287 -0.395 0.000 0.929 153 K CB -0.450 31.896 32.500 -0.257 0.000 0.713 153 K HN 0.084 nan 8.250 nan 0.000 0.439 154 T N 1.258 115.601 114.554 -0.352 0.000 2.788 154 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 154 T C 1.569 176.116 174.700 -0.255 0.000 1.044 154 T CA 1.287 63.283 62.100 -0.173 0.000 1.139 154 T CB -0.259 68.586 68.868 -0.038 0.000 0.867 154 T HN 0.129 nan 8.240 nan 0.000 0.454 155 L N 1.977 122.924 121.223 -0.460 0.000 2.046 155 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 155 L C 2.601 179.296 176.870 -0.292 0.000 1.077 155 L CA 1.931 56.524 54.840 -0.412 0.000 0.747 155 L CB -0.849 40.855 42.059 -0.591 0.000 0.896 155 L HN 0.333 nan 8.230 nan 0.000 0.432 156 S N -1.162 114.296 115.700 -0.403 0.000 2.400 156 S HA -0.205 4.265 4.470 -0.000 0.000 0.232 156 S C 1.909 176.367 174.600 -0.236 0.000 1.025 156 S CA 1.208 59.204 58.200 -0.341 0.000 0.993 156 S CB -1.117 61.827 63.200 -0.426 0.000 0.808 156 S HN 0.364 nan 8.310 nan 0.000 0.478 157 F N 2.149 122.045 119.950 -0.091 0.000 2.069 157 F HA 0.043 4.570 4.527 0.000 0.000 0.298 157 F C 2.785 178.562 175.800 -0.039 0.000 1.113 157 F CA 1.118 59.079 58.000 -0.065 0.000 1.214 157 F CB -1.038 37.928 39.000 -0.058 0.000 0.978 157 F HN 0.292 nan 8.300 nan 0.000 0.474 158 E N 0.317 120.605 120.200 0.146 0.000 2.106 158 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 158 E C 2.030 178.729 176.600 0.165 0.000 0.984 158 E CA 1.477 57.951 56.400 0.124 0.000 0.806 158 E CB 0.030 29.772 29.700 0.069 0.000 0.750 158 E HN 0.291 nan 8.360 nan 0.000 0.458 159 V N -2.623 117.348 119.914 0.094 0.000 3.650 159 V HA 0.323 4.443 4.120 -0.000 0.000 0.271 159 V C 1.969 178.161 176.094 0.163 0.000 1.281 159 V CA 0.750 63.145 62.300 0.157 0.000 1.120 159 V CB 0.173 31.979 31.823 -0.029 0.000 0.856 159 V HN 0.252 nan 8.190 nan 0.000 0.443 160 A N 2.326 125.182 122.820 0.061 0.000 1.892 160 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 160 A C 0.869 178.456 177.584 0.005 0.000 1.188 160 A CA 2.352 54.389 52.037 -0.001 0.000 0.631 160 A CB -2.060 16.927 19.000 -0.023 0.000 0.822 160 A HN 0.678 nan 8.150 nan 0.000 0.447 161 P HA -0.105 nan 4.420 nan 0.000 0.230 161 P C 0.299 177.498 177.300 -0.168 0.000 1.158 161 P CA 0.905 63.937 63.100 -0.113 0.000 0.769 161 P CB -0.250 31.334 31.700 -0.193 0.000 0.807 162 Y N -0.393 119.894 120.300 -0.023 0.000 2.466 162 Y HA 0.360 4.910 4.550 -0.000 0.000 0.272 162 Y C 1.888 177.775 175.900 -0.022 0.000 1.169 162 Y CA 0.614 58.706 58.100 -0.014 0.000 1.285 162 Y CB -0.405 38.043 38.460 -0.020 0.000 1.078 162 Y HN 0.053 nan 8.280 nan 0.000 0.523 163 G N 0.978 109.817 108.800 0.066 0.000 2.137 163 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.237 163 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.237 163 G C -0.118 174.666 174.900 -0.193 0.000 1.002 163 G CA -0.007 45.083 45.100 -0.015 0.000 0.702 163 G HN 0.320 nan 8.290 nan 0.000 0.515 164 I N 1.959 122.442 120.570 -0.146 0.000 2.339 164 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 164 I C 0.924 176.904 176.117 -0.228 0.000 0.994 164 I CA -0.298 60.852 61.300 -0.250 0.000 1.191 164 I CB 1.745 39.659 38.000 -0.143 0.000 1.343 164 I HN 0.256 nan 8.210 nan 0.000 0.458 165 T N 3.272 117.649 114.554 -0.295 0.000 2.934 165 T HA 0.741 5.091 4.350 -0.000 0.000 0.283 165 T C -0.458 174.127 174.700 -0.191 0.000 1.005 165 T CA -0.682 61.285 62.100 -0.221 0.000 1.041 165 T CB 1.891 70.631 68.868 -0.213 0.000 1.042 165 T HN 0.239 nan 8.240 nan 0.000 0.505 166 V N 3.330 123.146 119.914 -0.163 0.000 2.524 166 V HA 0.561 4.681 4.120 -0.000 0.000 0.297 166 V C -0.866 175.156 176.094 -0.121 0.000 1.035 166 V CA -0.877 61.339 62.300 -0.140 0.000 0.867 166 V CB 1.363 33.087 31.823 -0.166 0.000 1.004 166 V HN 1.000 nan 8.190 nan 0.000 0.426 167 N N 2.099 120.750 118.700 -0.081 0.000 2.610 167 N HA 0.605 5.345 4.740 -0.000 0.000 0.264 167 N C -1.477 174.019 175.510 -0.023 0.000 1.348 167 N CA -0.382 52.637 53.050 -0.052 0.000 0.819 167 N CB 2.366 40.834 38.487 -0.032 0.000 1.521 167 N HN 0.533 nan 8.380 nan 0.000 0.497 168 C N 0.712 120.006 119.300 -0.009 0.000 2.493 168 C HA 0.653 5.113 4.460 -0.000 0.000 0.326 168 C C 0.181 175.183 174.990 0.020 0.000 1.200 168 C CA -0.575 58.447 59.018 0.007 0.000 1.739 168 C CB 1.448 29.191 27.740 0.006 0.000 2.300 168 C HN 0.382 nan 8.230 nan 0.000 0.500 169 V N 2.500 122.429 119.914 0.025 0.000 2.409 169 V HA 0.668 4.788 4.120 -0.000 0.000 0.291 169 V C 0.231 176.345 176.094 0.033 0.000 1.020 169 V CA -0.167 62.154 62.300 0.035 0.000 0.848 169 V CB 1.506 33.352 31.823 0.039 0.000 0.990 169 V HN 1.030 nan 8.190 nan 0.000 0.430 170 A N 7.912 130.758 122.820 0.044 0.000 2.654 170 A HA 0.757 5.077 4.320 -0.000 0.000 0.345 170 A C -2.626 175.008 177.584 0.083 0.000 1.368 170 A CA -1.545 50.524 52.037 0.053 0.000 0.895 170 A CB 0.368 19.404 19.000 0.061 0.000 1.143 170 A HN 0.562 nan 8.150 nan 0.000 0.490 171 P HA 0.340 nan 4.420 nan 0.000 0.284 171 P C 0.689 178.052 177.300 0.106 0.000 1.253 171 P CA 0.243 63.379 63.100 0.060 0.000 0.800 171 P CB 1.577 33.297 31.700 0.033 0.000 0.961 172 G N 1.372 110.187 108.800 0.024 0.000 2.546 172 G HA2 0.140 4.100 3.960 -0.000 0.000 0.239 172 G HA3 0.140 4.100 3.960 -0.000 0.000 0.239 172 G C -1.026 173.821 174.900 -0.088 0.000 1.476 172 G CA -0.825 44.185 45.100 -0.149 0.000 1.064 172 G HN 0.409 nan 8.290 nan 0.000 0.561 173 W N 0.602 121.848 121.300 -0.089 0.000 2.397 173 W HA 0.409 5.069 4.660 -0.000 0.000 0.327 173 W C 0.218 176.735 176.519 -0.004 0.000 1.421 173 W CA 0.086 57.432 57.345 0.001 0.000 1.288 173 W CB 0.240 29.686 29.460 -0.023 0.000 1.312 173 W HN 0.148 nan 8.180 nan 0.000 0.559 174 T N 3.231 117.914 114.554 0.214 0.000 2.841 174 T HA 0.152 4.502 4.350 -0.000 0.000 0.283 174 T C -0.122 174.663 174.700 0.140 0.000 1.000 174 T CA -0.972 61.208 62.100 0.135 0.000 0.977 174 T CB 1.404 70.316 68.868 0.073 0.000 0.979 174 T HN 0.292 nan 8.240 nan 0.000 0.446 175 E N 2.849 123.111 120.200 0.103 0.000 2.614 175 E HA 0.077 4.427 4.350 -0.000 0.000 0.321 175 E C 0.675 177.314 176.600 0.065 0.000 1.354 175 E CA -0.291 56.158 56.400 0.082 0.000 1.469 175 E CB -0.212 29.522 29.700 0.055 0.000 1.197 175 E HN 0.640 nan 8.360 nan 0.000 0.497 176 T N -2.407 112.189 114.554 0.071 0.000 2.913 176 T HA 0.098 4.448 4.350 -0.000 0.000 0.287 176 T C 1.189 175.918 174.700 0.050 0.000 1.008 176 T CA -0.849 61.282 62.100 0.052 0.000 1.067 176 T CB 1.773 70.667 68.868 0.044 0.000 0.996 176 T HN 0.063 nan 8.240 nan 0.000 0.513 177 E N 0.706 120.928 120.200 0.036 0.000 2.147 177 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 177 E C 2.173 178.793 176.600 0.034 0.000 1.005 177 E CA 1.305 57.723 56.400 0.031 0.000 0.810 177 E CB -0.215 29.497 29.700 0.022 0.000 0.736 177 E HN 0.626 nan 8.360 nan 0.000 0.460 178 R N 0.019 120.540 120.500 0.035 0.000 2.091 178 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 178 R C 2.062 178.397 176.300 0.058 0.000 1.136 178 R CA 1.634 57.756 56.100 0.037 0.000 0.959 178 R CB -0.512 29.806 30.300 0.029 0.000 0.856 178 R HN 0.246 nan 8.270 nan 0.000 0.437 179 V N 1.311 121.273 119.914 0.081 0.000 2.488 179 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 179 V C 1.833 177.988 176.094 0.101 0.000 1.046 179 V CA 1.469 63.846 62.300 0.129 0.000 1.053 179 V CB -0.366 31.576 31.823 0.199 0.000 0.679 179 V HN 0.287 nan 8.190 nan 0.000 0.458 180 K N 0.143 120.586 120.400 0.071 0.000 2.643 180 K HA -0.071 4.248 4.320 -0.000 0.000 0.193 180 K C 1.201 177.822 176.600 0.036 0.000 1.027 180 K CA 0.708 57.023 56.287 0.046 0.000 1.033 180 K CB -0.049 32.472 32.500 0.035 0.000 0.827 180 K HN 0.621 nan 8.250 nan 0.000 0.500 181 E N -0.823 119.402 120.200 0.042 0.000 2.489 181 E HA 0.004 4.354 4.350 -0.000 0.000 0.208 181 E C 1.189 177.811 176.600 0.038 0.000 0.814 181 E CA -0.090 56.329 56.400 0.033 0.000 1.348 181 E CB 0.041 29.757 29.700 0.028 0.000 1.334 181 E HN 0.008 nan 8.360 nan 0.000 0.672 182 L N 1.220 122.476 121.223 0.054 0.000 2.353 182 L HA 0.052 4.392 4.340 -0.000 0.000 0.220 182 L C 0.216 177.123 176.870 0.062 0.000 1.133 182 L CA 1.242 56.120 54.840 0.063 0.000 0.798 182 L CB 0.190 42.305 42.059 0.093 0.000 0.922 182 L HN -0.031 nan 8.230 nan 0.000 0.445 183 L N -1.205 120.048 121.223 0.050 0.000 2.386 183 L HA 0.362 4.701 4.340 -0.000 0.000 0.271 183 L C 0.488 177.362 176.870 0.007 0.000 0.993 183 L CA -0.676 54.180 54.840 0.026 0.000 0.819 183 L CB 1.989 44.055 42.059 0.011 0.000 1.294 183 L HN 0.003 nan 8.230 nan 0.000 0.414 184 S N 0.742 116.441 115.700 -0.003 0.000 2.634 184 S HA 0.121 4.591 4.470 -0.000 0.000 0.254 184 S C 0.778 175.365 174.600 -0.021 0.000 1.299 184 S CA -0.328 57.867 58.200 -0.008 0.000 0.974 184 S CB 0.980 64.176 63.200 -0.006 0.000 1.001 184 S HN 0.616 nan 8.310 nan 0.000 0.584 185 E N 0.998 121.187 120.200 -0.020 0.000 2.072 185 E HA 0.045 4.395 4.350 -0.000 0.000 0.190 185 E C 2.748 179.325 176.600 -0.038 0.000 0.982 185 E CA 1.605 57.989 56.400 -0.028 0.000 0.803 185 E CB -1.263 28.425 29.700 -0.020 0.000 0.755 185 E HN 0.848 nan 8.360 nan 0.000 0.453 186 E N 1.213 121.394 120.200 -0.031 0.000 2.058 186 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 186 E C 2.205 178.774 176.600 -0.052 0.000 0.997 186 E CA 2.595 58.975 56.400 -0.034 0.000 0.801 186 E CB -1.156 28.531 29.700 -0.021 0.000 0.746 186 E HN 0.367 nan 8.360 nan 0.000 0.450 187 K N 1.009 121.377 120.400 -0.054 0.000 2.097 187 K HA -0.013 4.306 4.320 -0.000 0.000 0.205 187 K C 2.204 178.716 176.600 -0.147 0.000 1.050 187 K CA 1.754 57.992 56.287 -0.082 0.000 0.938 187 K CB -0.518 31.947 32.500 -0.059 0.000 0.718 187 K HN 0.469 nan 8.250 nan 0.000 0.442 188 K N 0.312 120.633 120.400 -0.131 0.000 2.026 188 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 188 K C 2.788 179.289 176.600 -0.165 0.000 1.048 188 K CA 2.026 58.212 56.287 -0.168 0.000 0.929 188 K CB -0.274 32.166 32.500 -0.101 0.000 0.713 188 K HN 0.362 nan 8.250 nan 0.000 0.439 189 K N 1.351 121.685 120.400 -0.110 0.000 2.057 189 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 189 K C 1.937 178.474 176.600 -0.104 0.000 1.050 189 K CA 1.599 57.831 56.287 -0.093 0.000 0.935 189 K CB -0.917 31.546 32.500 -0.061 0.000 0.715 189 K HN 0.325 nan 8.250 nan 0.000 0.439 190 Q N 0.531 120.269 119.800 -0.104 0.000 2.061 190 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 190 Q C 2.172 178.089 176.000 -0.138 0.000 0.984 190 Q CA 2.179 57.924 55.803 -0.096 0.000 0.846 190 Q CB -0.475 28.217 28.738 -0.076 0.000 0.902 190 Q HN 0.415 nan 8.270 nan 0.000 0.421 191 V N 0.906 120.680 119.914 -0.232 0.000 2.261 191 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 191 V C 2.299 178.221 176.094 -0.288 0.000 1.047 191 V CA 2.194 64.275 62.300 -0.365 0.000 1.015 191 V CB -0.653 30.715 31.823 -0.759 0.000 0.642 191 V HN 0.398 nan 8.190 nan 0.000 0.446 192 E N 0.439 120.493 120.200 -0.243 0.000 2.209 192 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 192 E C 2.155 178.694 176.600 -0.101 0.000 0.993 192 E CA 1.335 57.641 56.400 -0.156 0.000 0.819 192 E CB -0.115 29.514 29.700 -0.120 0.000 0.745 192 E HN 0.735 nan 8.360 nan 0.000 0.477 193 S N -0.570 115.074 115.700 -0.093 0.000 2.603 193 S HA -0.008 4.462 4.470 -0.000 0.000 0.220 193 S C 1.404 175.975 174.600 -0.048 0.000 0.967 193 S CA 0.162 58.326 58.200 -0.060 0.000 0.920 193 S CB 0.248 63.418 63.200 -0.051 0.000 0.773 193 S HN 0.218 nan 8.310 nan 0.000 0.529 194 Q N 0.233 119.998 119.800 -0.058 0.000 2.247 194 Q HA 0.380 4.720 4.340 -0.000 0.000 0.211 194 Q C -0.216 175.768 176.000 -0.028 0.000 0.861 194 Q CA 0.019 55.803 55.803 -0.031 0.000 0.949 194 Q CB 0.539 29.266 28.738 -0.018 0.000 1.115 194 Q HN 0.607 nan 8.270 nan 0.000 0.507 195 I N 2.745 123.288 120.570 -0.046 0.000 2.352 195 I HA 0.080 4.250 4.170 -0.000 0.000 0.290 195 I C -1.636 174.463 176.117 -0.030 0.000 1.036 195 I CA -1.985 59.291 61.300 -0.039 0.000 1.336 195 I CB 0.967 38.941 38.000 -0.044 0.000 1.407 195 I HN -0.186 nan 8.210 nan 0.000 0.497 196 P HA -0.212 nan 4.420 nan 0.000 0.218 196 P C 1.550 178.838 177.300 -0.019 0.000 1.154 196 P CA 1.734 64.823 63.100 -0.018 0.000 0.872 196 P CB 0.102 31.793 31.700 -0.014 0.000 0.790 197 M N -2.204 117.384 119.600 -0.020 0.000 2.686 197 M HA -0.007 4.472 4.480 -0.000 0.000 0.246 197 M C 0.156 176.444 176.300 -0.019 0.000 1.096 197 M CA 0.752 56.041 55.300 -0.018 0.000 1.076 197 M CB -0.273 32.318 32.600 -0.015 0.000 1.504 197 M HN -0.147 nan 8.290 nan 0.000 0.524 198 R N 1.221 121.706 120.500 -0.025 0.000 3.770 198 R HA -0.166 4.174 4.340 -0.000 0.000 0.305 198 R C -0.525 175.756 176.300 -0.032 0.000 1.184 198 R CA 1.032 57.114 56.100 -0.030 0.000 0.823 198 R CB -2.290 27.996 30.300 -0.025 0.000 1.285 198 R HN 0.702 nan 8.270 nan 0.000 0.499 199 R N -2.176 118.307 120.500 -0.028 0.000 2.728 199 R HA 0.517 4.857 4.340 -0.000 0.000 0.274 199 R C -0.539 175.759 176.300 -0.003 0.000 1.032 199 R CA -1.094 54.994 56.100 -0.021 0.000 0.866 199 R CB 0.841 31.135 30.300 -0.011 0.000 1.263 199 R HN -0.063 nan 8.270 nan 0.000 0.475 200 M N 1.349 120.958 119.600 0.015 0.000 2.291 200 M HA 0.472 4.952 4.480 -0.000 0.000 0.324 200 M C 0.338 176.670 176.300 0.052 0.000 1.148 200 M CA -0.778 54.561 55.300 0.065 0.000 1.104 200 M CB 1.533 34.191 32.600 0.096 0.000 1.483 200 M HN 0.816 nan 8.290 nan 0.000 0.467 201 A N 2.211 125.069 122.820 0.064 0.000 2.425 201 A HA 0.286 4.606 4.320 -0.000 0.000 0.249 201 A C 0.087 177.697 177.584 0.044 0.000 1.084 201 A CA -0.503 51.560 52.037 0.043 0.000 0.781 201 A CB 0.218 19.241 19.000 0.039 0.000 1.019 201 A HN 0.659 nan 8.150 nan 0.000 0.490 202 K N 2.494 122.913 120.400 0.032 0.000 2.436 202 K HA 0.105 4.425 4.320 -0.000 0.000 0.275 202 K C -1.806 174.814 176.600 0.033 0.000 0.999 202 K CA -1.639 54.667 56.287 0.031 0.000 0.980 202 K CB 0.289 32.803 32.500 0.024 0.000 0.919 202 K HN 0.334 nan 8.250 nan 0.000 0.484 203 P HA -0.223 nan 4.420 nan 0.000 0.216 203 P C 0.949 178.268 177.300 0.031 0.000 1.150 203 P CA 1.412 64.532 63.100 0.033 0.000 0.843 203 P CB 0.219 31.938 31.700 0.032 0.000 0.787 204 E N 0.269 120.487 120.200 0.030 0.000 2.265 204 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 204 E C 1.524 178.142 176.600 0.030 0.000 0.996 204 E CA 1.133 57.551 56.400 0.031 0.000 0.832 204 E CB -0.937 28.782 29.700 0.030 0.000 0.756 204 E HN 0.416 nan 8.360 nan 0.000 0.491 205 E N 0.075 120.291 120.200 0.026 0.000 2.274 205 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 205 E C 1.763 178.377 176.600 0.024 0.000 0.996 205 E CA 0.452 56.864 56.400 0.022 0.000 0.840 205 E CB 0.135 29.846 29.700 0.017 0.000 0.772 205 E HN 0.253 nan 8.360 nan 0.000 0.491 206 I N 0.310 120.897 120.570 0.029 0.000 2.628 206 I HA -0.011 4.159 4.170 -0.000 0.000 0.255 206 I C 2.436 178.576 176.117 0.038 0.000 1.119 206 I CA 0.598 61.917 61.300 0.032 0.000 1.448 206 I CB -1.490 36.528 38.000 0.030 0.000 1.133 206 I HN -0.046 nan 8.210 nan 0.000 0.438 207 A N 1.776 124.618 122.820 0.037 0.000 1.903 207 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 207 A C 2.525 180.142 177.584 0.056 0.000 1.191 207 A CA 2.944 55.006 52.037 0.042 0.000 0.638 207 A CB -1.018 18.006 19.000 0.040 0.000 0.823 207 A HN 0.567 nan 8.150 nan 0.000 0.451 208 S N -0.593 115.140 115.700 0.054 0.000 2.428 208 S HA -0.065 4.405 4.470 -0.000 0.000 0.230 208 S C 1.690 176.348 174.600 0.096 0.000 1.014 208 S CA 1.212 59.452 58.200 0.068 0.000 0.957 208 S CB -0.760 62.469 63.200 0.047 0.000 0.784 208 S HN 0.291 nan 8.310 nan 0.000 0.499 209 V N 1.980 121.942 119.914 0.079 0.000 2.307 209 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 209 V C 2.629 178.818 176.094 0.158 0.000 1.045 209 V CA 1.481 63.845 62.300 0.106 0.000 1.024 209 V CB -0.981 30.881 31.823 0.065 0.000 0.651 209 V HN 0.429 nan 8.190 nan 0.000 0.449 210 V N 0.792 120.769 119.914 0.105 0.000 2.255 210 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 210 V C 2.816 178.971 176.094 0.101 0.000 1.051 210 V CA 2.225 64.578 62.300 0.087 0.000 1.018 210 V CB -1.453 30.402 31.823 0.054 0.000 0.641 210 V HN 0.548 nan 8.190 nan 0.000 0.445 211 A N -0.269 122.615 122.820 0.107 0.000 1.917 211 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 211 A C 2.136 179.809 177.584 0.148 0.000 1.182 211 A CA 2.378 54.480 52.037 0.110 0.000 0.633 211 A CB -0.819 18.243 19.000 0.105 0.000 0.819 211 A HN 0.580 nan 8.150 nan 0.000 0.448 212 F N 0.501 120.476 119.950 0.041 0.000 2.102 212 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 212 F C 1.883 177.714 175.800 0.052 0.000 1.105 212 F CA 1.844 59.872 58.000 0.047 0.000 1.239 212 F CB -0.322 38.701 39.000 0.039 0.000 0.991 212 F HN 0.147 nan 8.300 nan 0.000 0.474 213 L N -0.487 120.764 121.223 0.046 0.000 2.079 213 L HA -0.301 4.039 4.340 -0.000 0.000 0.210 213 L C 2.529 179.322 176.870 -0.128 0.000 1.081 213 L CA 1.282 56.067 54.840 -0.093 0.000 0.752 213 L CB -1.040 41.042 42.059 0.038 0.000 0.896 213 L HN 0.295 nan 8.230 nan 0.000 0.433 214 C N -0.541 118.737 119.300 -0.038 0.000 2.432 214 C HA -0.053 4.407 4.460 -0.000 0.000 0.282 214 C C 2.010 177.058 174.990 0.097 0.000 1.388 214 C CA 0.206 59.239 59.018 0.025 0.000 1.777 214 C CB -1.282 26.495 27.740 0.061 0.000 1.882 214 C HN 0.606 nan 8.230 nan 0.000 0.520 215 S N 0.635 116.330 115.700 -0.008 0.000 2.624 215 S HA 0.153 4.623 4.470 -0.000 0.000 0.263 215 S C 0.568 175.214 174.600 0.077 0.000 1.287 215 S CA -0.193 58.021 58.200 0.024 0.000 0.990 215 S CB 0.748 63.917 63.200 -0.051 0.000 0.950 215 S HN 0.442 nan 8.310 nan 0.000 0.561 216 E N 0.055 120.321 120.200 0.110 0.000 2.274 216 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 216 E C 1.262 177.900 176.600 0.063 0.000 0.996 216 E CA 0.579 57.075 56.400 0.161 0.000 0.840 216 E CB 0.043 29.786 29.700 0.072 0.000 0.772 216 E HN 0.403 nan 8.360 nan 0.000 0.491 217 K N -0.376 120.005 120.400 -0.032 0.000 2.365 217 K HA 0.045 4.365 4.320 -0.000 0.000 0.199 217 K C 0.974 177.482 176.600 -0.154 0.000 1.045 217 K CA 0.749 57.005 56.287 -0.051 0.000 0.962 217 K CB 0.111 32.622 32.500 0.018 0.000 0.759 217 K HN 0.061 nan 8.250 nan 0.000 0.469 218 A N 0.983 123.613 122.820 -0.317 0.000 2.532 218 A HA 0.084 4.404 4.320 -0.000 0.000 0.273 218 A C 1.526 179.058 177.584 -0.087 0.000 1.342 218 A CA 0.194 52.041 52.037 -0.316 0.000 0.929 218 A CB -0.468 18.206 19.000 -0.543 0.000 1.051 218 A HN 0.225 nan 8.150 nan 0.000 0.521 219 S N -1.346 114.358 115.700 0.007 0.000 2.419 219 S HA -0.169 4.300 4.470 -0.000 0.000 0.233 219 S C 1.290 175.947 174.600 0.094 0.000 1.016 219 S CA 1.155 59.388 58.200 0.055 0.000 0.974 219 S CB -0.535 62.738 63.200 0.121 0.000 0.786 219 S HN 0.614 nan 8.310 nan 0.000 0.492 220 Y N 1.066 121.361 120.300 -0.008 0.000 2.524 220 Y HA 0.561 5.111 4.550 -0.000 0.000 0.266 220 Y C 0.168 176.071 175.900 0.005 0.000 1.180 220 Y CA -0.906 57.196 58.100 0.004 0.000 1.244 220 Y CB 0.260 38.733 38.460 0.022 0.000 1.125 220 Y HN 0.225 nan 8.280 nan 0.000 0.524 221 L N 1.284 122.511 121.223 0.006 0.000 2.295 221 L HA 0.466 4.806 4.340 -0.000 0.000 0.281 221 L C -0.528 176.296 176.870 -0.077 0.000 1.018 221 L CA -0.069 54.765 54.840 -0.009 0.000 0.841 221 L CB 0.964 43.065 42.059 0.070 0.000 1.218 221 L HN 0.035 nan 8.230 nan 0.000 0.424 222 T N 1.724 116.208 114.554 -0.117 0.000 2.843 222 T HA 0.568 4.918 4.350 -0.000 0.000 0.302 222 T C 0.433 175.049 174.700 -0.139 0.000 1.232 222 T CA 0.358 62.376 62.100 -0.137 0.000 1.009 222 T CB 1.649 70.413 68.868 -0.173 0.000 1.254 222 T HN 0.818 nan 8.240 nan 0.000 0.504 223 G N 2.142 110.839 108.800 -0.171 0.000 2.176 223 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.252 223 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.252 223 G C -0.251 174.577 174.900 -0.120 0.000 1.024 223 G CA 0.264 45.239 45.100 -0.208 0.000 0.755 223 G HN 0.689 nan 8.290 nan 0.000 0.507 224 Q N -0.415 119.341 119.800 -0.073 0.000 2.377 224 Q HA 0.656 4.996 4.340 -0.000 0.000 0.271 224 Q C -0.443 175.551 176.000 -0.010 0.000 1.077 224 Q CA -0.393 55.396 55.803 -0.024 0.000 0.820 224 Q CB 1.918 30.659 28.738 0.006 0.000 1.347 224 Q HN 0.141 nan 8.270 nan 0.000 0.444 225 T N 2.287 116.847 114.554 0.009 0.000 2.821 225 T HA 0.438 4.788 4.350 -0.000 0.000 0.307 225 T C -0.092 174.633 174.700 0.042 0.000 1.034 225 T CA -0.367 61.745 62.100 0.020 0.000 0.953 225 T CB 0.071 68.947 68.868 0.015 0.000 0.968 225 T HN 0.210 nan 8.240 nan 0.000 0.462 226 I N 4.488 125.086 120.570 0.046 0.000 2.337 226 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 226 I C 0.174 176.325 176.117 0.057 0.000 1.046 226 I CA -0.278 61.055 61.300 0.055 0.000 1.324 226 I CB 0.891 38.928 38.000 0.061 0.000 1.409 226 I HN 0.294 nan 8.210 nan 0.000 0.494 227 V N 7.817 127.770 119.914 0.065 0.000 2.406 227 V HA 0.250 4.370 4.120 -0.000 0.000 0.272 227 V C 0.117 176.242 176.094 0.052 0.000 1.043 227 V CA -0.483 61.862 62.300 0.075 0.000 0.915 227 V CB 1.364 33.249 31.823 0.104 0.000 0.988 227 V HN 0.378 nan 8.190 nan 0.000 0.466 228 V N 5.483 125.423 119.914 0.044 0.000 2.250 228 V HA 0.378 4.498 4.120 -0.000 0.000 0.268 228 V C 0.061 176.154 176.094 -0.002 0.000 1.043 228 V CA -0.304 62.008 62.300 0.020 0.000 0.814 228 V CB 0.950 32.786 31.823 0.023 0.000 1.072 228 V HN 1.073 nan 8.190 nan 0.000 0.451 229 D N 1.961 122.344 120.400 -0.029 0.000 2.651 229 D HA 0.185 4.825 4.640 -0.000 0.000 0.280 229 D C 1.206 177.445 176.300 -0.100 0.000 1.496 229 D CA 0.324 54.261 54.000 -0.105 0.000 0.792 229 D CB 0.508 41.188 40.800 -0.201 0.000 1.144 229 D HN 0.617 nan 8.370 nan 0.000 0.470 230 G N 0.190 108.961 108.800 -0.048 0.000 2.175 230 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.265 230 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.265 230 G C 1.225 176.103 174.900 -0.036 0.000 0.979 230 G CA 0.719 45.797 45.100 -0.036 0.000 0.663 230 G HN 1.524 nan 8.290 nan 0.000 0.533 231 G N -1.845 106.932 108.800 -0.038 0.000 2.144 231 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.218 231 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.218 231 G C 1.021 175.906 174.900 -0.024 0.000 0.988 231 G CA 0.946 46.032 45.100 -0.023 0.000 0.659 231 G HN 1.484 nan 8.290 nan 0.000 0.522 232 L N 2.142 123.326 121.223 -0.066 0.000 2.023 232 L HA 0.321 4.661 4.340 -0.000 0.000 0.205 232 L C 2.110 178.991 176.870 0.019 0.000 1.073 232 L CA 2.324 57.127 54.840 -0.063 0.000 0.745 232 L CB -0.640 41.298 42.059 -0.201 0.000 0.900 232 L HN 0.734 nan 8.230 nan 0.000 0.435 233 S N -0.610 115.121 115.700 0.052 0.000 2.549 233 S HA 0.045 4.515 4.470 -0.000 0.000 0.283 233 S C 0.784 175.466 174.600 0.136 0.000 1.320 233 S CA -0.405 57.895 58.200 0.168 0.000 1.058 233 S CB 0.610 63.959 63.200 0.247 0.000 0.882 233 S HN 0.320 nan 8.310 nan 0.000 0.498 234 K N 0.635 121.128 120.400 0.154 0.000 2.361 234 K HA 0.131 4.451 4.320 -0.000 0.000 0.196 234 K C 0.032 176.718 176.600 0.143 0.000 1.039 234 K CA -0.095 56.264 56.287 0.121 0.000 1.001 234 K CB -0.011 32.554 32.500 0.107 0.000 0.795 234 K HN 0.668 nan 8.250 nan 0.000 0.495 235 F N 3.719 123.695 119.950 0.043 0.000 2.590 235 F HA 0.021 4.547 4.527 -0.000 0.000 0.389 235 F C -1.501 174.315 175.800 0.027 0.000 1.049 235 F CA -2.259 55.760 58.000 0.033 0.000 1.199 235 F CB 0.888 39.908 39.000 0.034 0.000 1.058 235 F HN -0.028 nan 8.300 nan 0.000 0.556 236 P HA 0.068 nan 4.420 nan 0.000 0.245 236 P C -0.130 176.846 177.300 -0.540 0.000 1.206 236 P CA 0.797 63.616 63.100 -0.467 0.000 0.781 236 P CB 0.329 31.836 31.700 -0.321 0.000 0.994 237 L N 0.000 120.636 121.223 -0.979 0.000 2.949 237 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 237 L CA 0.000 54.593 54.840 -0.412 0.000 0.813 237 L CB 0.000 41.883 42.059 -0.293 0.000 0.961 237 L HN 0.000 nan 8.230 nan 0.000 0.502