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 2wa2_1_B DATA FIRST_RESID 8 DATA SEQUENCE TLGEIWKRKL NQLDAKEFMA YRRRFVVEVD RNEAREALAK GKTNTGHAVS DATA SEQUENCE RGTAKLAWID ERGGVELKGT VVDLGCGRGS WSYYAASQPN VREVKAYTLG DATA SEQUENCE TSGHEKPRLV ETFGWNLITF KSKVDVTKME PFQADTVLCD IGESNPTAAV DATA SEQUENCE EASRTLTVLN VISRWLEYNQ GCGFCVKVLN PYSCDVLEAL MKMQARFGGG DATA SEQUENCE LIRVPLSRNS THEMYFVSGI KNNIMGNVTA VSRQLLKRME EQGGERVVPD DATA SEQUENCE YKFSTGTRS 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.704 174.700 0.007 0.000 1.109 8 T CA 0.000 62.123 62.100 0.039 0.000 1.349 8 T CB 0.000 68.912 68.868 0.074 0.000 0.612 9 L N 0.809 122.034 121.223 0.003 0.000 2.079 9 L HA 0.058 4.406 4.340 0.014 0.000 0.210 9 L C 2.928 179.771 176.870 -0.045 0.000 1.081 9 L CA 2.122 56.966 54.840 0.006 0.000 0.752 9 L CB -1.073 41.002 42.059 0.027 0.000 0.896 9 L HN 1.016 nan 8.230 nan 0.000 0.433 10 G N -0.388 108.274 108.800 -0.229 0.000 2.418 10 G HA2 -0.242 3.726 3.960 0.014 0.000 0.217 10 G HA3 -0.242 3.726 3.960 0.014 0.000 0.217 10 G C 1.431 175.946 174.900 -0.642 0.000 1.158 10 G CA 0.540 45.147 45.100 -0.823 0.000 0.771 10 G HN 0.400 nan 8.290 nan 0.000 0.545 11 E N -0.109 119.923 120.200 -0.279 0.000 2.110 11 E HA -0.064 4.295 4.350 0.014 0.000 0.193 11 E C 2.499 179.109 176.600 0.017 0.000 0.988 11 E CA 0.520 56.928 56.400 0.012 0.000 0.804 11 E CB -0.126 29.633 29.700 0.098 0.000 0.745 11 E HN 0.506 nan 8.360 nan 0.000 0.458 12 I N -0.002 120.576 120.570 0.014 0.000 2.202 12 I HA -0.244 3.935 4.170 0.014 0.000 0.242 12 I C 2.336 178.471 176.117 0.029 0.000 1.091 12 I CA 1.081 62.392 61.300 0.019 0.000 1.368 12 I CB -0.323 37.693 38.000 0.026 0.000 1.058 12 I HN 0.298 nan 8.210 nan 0.000 0.410 13 W N 2.611 123.854 121.300 -0.094 0.000 2.318 13 W HA -0.353 4.309 4.660 0.003 0.000 0.313 13 W C 2.545 179.047 176.519 -0.029 0.000 1.221 13 W CA 2.235 59.543 57.345 -0.062 0.000 1.266 13 W CB -0.191 29.247 29.460 -0.036 0.000 1.150 13 W HN -0.108 nan 8.180 nan 0.000 0.496 14 K N 0.748 121.033 120.400 -0.192 0.000 2.026 14 K HA -0.207 4.121 4.320 0.014 0.000 0.208 14 K C 2.426 178.834 176.600 -0.319 0.000 1.048 14 K CA 1.801 57.817 56.287 -0.450 0.000 0.929 14 K CB -0.738 31.779 32.500 0.029 0.000 0.713 14 K HN 0.004 nan 8.250 nan 0.000 0.439 15 R N 1.265 121.670 120.500 -0.158 0.000 2.083 15 R HA -0.147 4.202 4.340 0.014 0.000 0.237 15 R C 1.826 178.027 176.300 -0.166 0.000 1.137 15 R CA 2.014 58.042 56.100 -0.120 0.000 0.951 15 R CB -0.259 30.003 30.300 -0.063 0.000 0.851 15 R HN 0.223 nan 8.270 nan 0.000 0.434 16 K N 0.377 120.656 120.400 -0.200 0.000 2.063 16 K HA -0.171 4.157 4.320 0.014 0.000 0.208 16 K C 2.172 178.600 176.600 -0.286 0.000 1.048 16 K CA 1.403 57.559 56.287 -0.219 0.000 0.928 16 K CB -0.333 32.043 32.500 -0.206 0.000 0.713 16 K HN 0.076 nan 8.250 nan 0.000 0.442 17 L N 2.001 122.958 121.223 -0.443 0.000 2.012 17 L HA -0.198 4.150 4.340 0.014 0.000 0.210 17 L C 1.461 178.243 176.870 -0.147 0.000 1.073 17 L CA 1.779 56.398 54.840 -0.368 0.000 0.748 17 L CB -0.471 41.203 42.059 -0.642 0.000 0.891 17 L HN 0.154 nan 8.230 nan 0.000 0.431 18 N N -0.428 118.166 118.700 -0.177 0.000 2.443 18 N HA -0.159 4.589 4.740 0.014 0.000 0.184 18 N C 1.606 177.061 175.510 -0.092 0.000 1.037 18 N CA 0.902 53.882 53.050 -0.116 0.000 0.896 18 N CB -0.138 38.284 38.487 -0.109 0.000 0.959 18 N HN 0.620 nan 8.380 nan 0.000 0.442 19 Q N -0.238 119.504 119.800 -0.098 0.000 2.424 19 Q HA 0.171 4.520 4.340 0.014 0.000 0.204 19 Q C 0.070 176.037 176.000 -0.055 0.000 0.933 19 Q CA 0.048 55.806 55.803 -0.076 0.000 0.929 19 Q CB 0.445 29.134 28.738 -0.082 0.000 1.037 19 Q HN 0.315 nan 8.270 nan 0.000 0.511 20 L N 2.642 123.844 121.223 -0.035 0.000 2.380 20 L HA 0.069 4.418 4.340 0.014 0.000 0.273 20 L C 0.348 177.236 176.870 0.030 0.000 1.138 20 L CA -0.707 54.142 54.840 0.015 0.000 0.832 20 L CB 0.272 42.390 42.059 0.099 0.000 1.124 20 L HN 0.175 nan 8.230 nan 0.000 0.454 21 D N 2.090 122.507 120.400 0.028 0.000 2.447 21 D HA 0.208 4.857 4.640 0.014 0.000 0.265 21 D C 0.956 177.291 176.300 0.059 0.000 1.250 21 D CA -0.043 53.967 54.000 0.016 0.000 1.046 21 D CB 0.745 41.547 40.800 0.004 0.000 1.095 21 D HN 0.481 nan 8.370 nan 0.000 0.555 22 A N 0.036 122.873 122.820 0.028 0.000 1.883 22 A HA -0.234 4.095 4.320 0.014 0.000 0.217 22 A C 2.031 179.684 177.584 0.115 0.000 1.186 22 A CA 1.881 53.949 52.037 0.051 0.000 0.624 22 A CB -0.790 18.218 19.000 0.013 0.000 0.822 22 A HN 0.606 nan 8.150 nan 0.000 0.444 23 K N -0.628 119.817 120.400 0.075 0.000 2.057 23 K HA -0.123 4.206 4.320 0.014 0.000 0.206 23 K C 2.050 178.703 176.600 0.088 0.000 1.050 23 K CA 1.517 57.847 56.287 0.071 0.000 0.935 23 K CB -0.167 32.357 32.500 0.039 0.000 0.715 23 K HN 0.621 nan 8.250 nan 0.000 0.439 24 E N 0.044 120.299 120.200 0.090 0.000 2.077 24 E HA -0.198 4.161 4.350 0.014 0.000 0.193 24 E C 1.786 178.475 176.600 0.148 0.000 0.989 24 E CA 1.103 57.555 56.400 0.087 0.000 0.800 24 E CB -0.135 29.599 29.700 0.056 0.000 0.746 24 E HN 0.219 nan 8.360 nan 0.000 0.452 25 F N 0.961 120.934 119.950 0.039 0.000 2.102 25 F HA -0.235 4.299 4.527 0.012 0.000 0.298 25 F C 2.172 178.021 175.800 0.081 0.000 1.105 25 F CA 1.210 59.258 58.000 0.079 0.000 1.239 25 F CB 0.029 39.051 39.000 0.037 0.000 0.991 25 F HN -0.033 nan 8.300 nan 0.000 0.474 26 M N 0.485 120.216 119.600 0.218 0.000 2.080 26 M HA -0.163 4.325 4.480 0.014 0.000 0.260 26 M C 2.523 178.803 176.300 -0.034 0.000 1.068 26 M CA 1.779 57.130 55.300 0.086 0.000 1.109 26 M CB -1.995 30.674 32.600 0.115 0.000 1.342 26 M HN 0.329 nan 8.290 nan 0.000 0.405 27 A N -1.208 121.609 122.820 -0.005 0.000 1.898 27 A HA -0.201 4.127 4.320 0.014 0.000 0.216 27 A C 2.140 179.675 177.584 -0.081 0.000 1.181 27 A CA 1.298 53.312 52.037 -0.039 0.000 0.620 27 A CB -1.139 17.855 19.000 -0.010 0.000 0.819 27 A HN 0.495 nan 8.150 nan 0.000 0.442 28 Y N 1.659 121.855 120.300 -0.173 0.000 2.128 28 Y HA -0.261 4.298 4.550 0.015 0.000 0.284 28 Y C 2.551 178.300 175.900 -0.251 0.000 1.154 28 Y CA 2.243 60.220 58.100 -0.206 0.000 1.149 28 Y CB -0.322 38.032 38.460 -0.177 0.000 0.976 28 Y HN 0.437 nan 8.280 nan 0.000 0.505 29 R N 1.444 121.626 120.500 -0.530 0.000 2.189 29 R HA -0.134 4.215 4.340 0.014 0.000 0.223 29 R C 1.838 177.876 176.300 -0.436 0.000 1.092 29 R CA 1.776 57.501 56.100 -0.625 0.000 0.989 29 R CB -0.640 29.275 30.300 -0.642 0.000 0.876 29 R HN 0.548 nan 8.270 nan 0.000 0.457 30 R N 0.612 120.913 120.500 -0.331 0.000 2.362 30 R HA 0.175 4.524 4.340 0.014 0.000 0.227 30 R C 0.362 176.508 176.300 -0.257 0.000 0.905 30 R CA -0.468 55.495 56.100 -0.228 0.000 1.067 30 R CB -0.076 30.139 30.300 -0.142 0.000 1.078 30 R HN -0.029 nan 8.270 nan 0.000 0.516 31 R N 1.535 121.804 120.500 -0.383 0.000 2.446 31 R HA -0.070 4.279 4.340 0.014 0.000 0.325 31 R C -0.640 175.356 176.300 -0.507 0.000 0.997 31 R CA 0.302 56.072 56.100 -0.550 0.000 1.010 31 R CB -0.113 29.782 30.300 -0.674 0.000 0.946 31 R HN 0.283 nan 8.270 nan 0.000 0.422 32 F N 0.601 120.505 119.950 -0.077 0.000 2.973 32 F HA -0.253 4.282 4.527 0.012 0.000 0.299 32 F C -0.065 175.683 175.800 -0.087 0.000 0.737 32 F CA 0.134 58.094 58.000 -0.066 0.000 1.151 32 F CB -2.246 36.721 39.000 -0.055 0.000 1.440 32 F HN 0.229 nan 8.300 nan 0.000 0.367 33 V N 0.880 120.797 119.914 0.005 0.000 2.649 33 V HA 0.325 4.453 4.120 0.014 0.000 0.292 33 V C 0.767 176.842 176.094 -0.030 0.000 1.055 33 V CA -0.975 61.295 62.300 -0.049 0.000 1.023 33 V CB 1.771 33.525 31.823 -0.114 0.000 0.992 33 V HN -0.034 nan 8.190 nan 0.000 0.480 34 V N 4.828 124.710 119.914 -0.052 0.000 2.381 34 V HA 0.167 4.295 4.120 0.014 0.000 0.257 34 V C 0.352 176.426 176.094 -0.033 0.000 1.057 34 V CA -0.121 62.158 62.300 -0.035 0.000 1.013 34 V CB 0.115 31.906 31.823 -0.053 0.000 1.069 34 V HN 0.778 nan 8.190 nan 0.000 0.484 35 E N 3.829 124.022 120.200 -0.012 0.000 2.092 35 E HA 0.278 4.637 4.350 0.014 0.000 0.271 35 E C -0.196 176.413 176.600 0.015 0.000 0.919 35 E CA -0.416 55.980 56.400 -0.006 0.000 0.760 35 E CB 1.980 31.674 29.700 -0.010 0.000 1.106 35 E HN 0.581 nan 8.360 nan 0.000 0.408 36 V N 0.621 120.552 119.914 0.028 0.000 2.740 36 V HA 0.096 4.225 4.120 0.014 0.000 0.303 36 V C 0.461 176.581 176.094 0.044 0.000 1.054 36 V CA -0.589 61.741 62.300 0.049 0.000 1.106 36 V CB 0.963 32.831 31.823 0.075 0.000 0.957 36 V HN 0.413 nan 8.190 nan 0.000 0.486 37 D N 4.034 124.462 120.400 0.046 0.000 2.352 37 D HA 0.204 4.852 4.640 0.014 0.000 0.245 37 D C 0.908 177.235 176.300 0.044 0.000 1.224 37 D CA -0.240 53.783 54.000 0.038 0.000 0.879 37 D CB 0.780 41.601 40.800 0.034 0.000 1.057 37 D HN 0.569 nan 8.370 nan 0.000 0.491 38 R N 3.140 123.659 120.500 0.032 0.000 2.317 38 R HA 0.091 4.439 4.340 0.014 0.000 0.208 38 R C 1.118 177.408 176.300 -0.017 0.000 0.914 38 R CA -0.024 56.089 56.100 0.021 0.000 1.060 38 R CB -0.249 30.067 30.300 0.026 0.000 1.015 38 R HN 0.554 nan 8.270 nan 0.000 0.498 39 N N 1.293 119.987 118.700 -0.011 0.000 2.036 39 N HA -0.234 4.515 4.740 0.014 0.000 0.195 39 N C 1.684 177.154 175.510 -0.067 0.000 1.037 39 N CA 1.533 54.567 53.050 -0.027 0.000 0.855 39 N CB -0.037 38.444 38.487 -0.010 0.000 1.033 39 N HN 0.325 nan 8.380 nan 0.000 0.423 40 E N 0.687 120.841 120.200 -0.077 0.000 2.031 40 E HA -0.192 4.167 4.350 0.014 0.000 0.193 40 E C 2.065 178.396 176.600 -0.449 0.000 0.994 40 E CA 1.033 57.345 56.400 -0.147 0.000 0.800 40 E CB -0.087 29.609 29.700 -0.007 0.000 0.752 40 E HN 0.389 nan 8.360 nan 0.000 0.447 41 A N 1.751 124.207 122.820 -0.606 0.000 1.892 41 A HA -0.268 4.060 4.320 0.014 0.000 0.218 41 A C 2.235 179.645 177.584 -0.289 0.000 1.188 41 A CA 1.927 53.558 52.037 -0.677 0.000 0.631 41 A CB -0.742 18.130 19.000 -0.214 0.000 0.822 41 A HN 0.267 nan 8.150 nan 0.000 0.447 42 R N -0.685 119.721 120.500 -0.157 0.000 2.091 42 R HA -0.204 4.144 4.340 0.014 0.000 0.238 42 R C 2.132 178.382 176.300 -0.083 0.000 1.136 42 R CA 1.917 57.967 56.100 -0.084 0.000 0.959 42 R CB -0.231 30.041 30.300 -0.047 0.000 0.856 42 R HN 0.580 nan 8.270 nan 0.000 0.437 43 E N 0.070 120.210 120.200 -0.099 0.000 2.031 43 E HA -0.121 4.238 4.350 0.014 0.000 0.193 43 E C 1.766 178.326 176.600 -0.068 0.000 0.994 43 E CA 1.688 58.046 56.400 -0.070 0.000 0.800 43 E CB -0.211 29.454 29.700 -0.058 0.000 0.752 43 E HN 0.442 nan 8.360 nan 0.000 0.447 44 A N 0.218 122.976 122.820 -0.104 0.000 1.940 44 A HA -0.175 4.154 4.320 0.014 0.000 0.219 44 A C 2.241 179.805 177.584 -0.034 0.000 1.176 44 A CA 1.463 53.471 52.037 -0.048 0.000 0.631 44 A CB -0.728 18.271 19.000 -0.001 0.000 0.814 44 A HN 0.293 nan 8.150 nan 0.000 0.446 45 L N -0.925 120.266 121.223 -0.054 0.000 2.027 45 L HA -0.137 4.212 4.340 0.014 0.000 0.206 45 L C 3.081 179.931 176.870 -0.033 0.000 1.074 45 L CA 0.982 55.799 54.840 -0.038 0.000 0.745 45 L CB -0.599 41.439 42.059 -0.036 0.000 0.898 45 L HN 0.399 nan 8.230 nan 0.000 0.433 46 A N 0.133 122.933 122.820 -0.034 0.000 1.986 46 A HA -0.230 4.098 4.320 0.014 0.000 0.220 46 A C 2.145 179.715 177.584 -0.023 0.000 1.171 46 A CA 1.735 53.757 52.037 -0.026 0.000 0.640 46 A CB -0.389 18.596 19.000 -0.025 0.000 0.811 46 A HN 0.376 nan 8.150 nan 0.000 0.451 47 K N -1.420 118.966 120.400 -0.023 0.000 2.417 47 K HA 0.255 4.584 4.320 0.014 0.000 0.196 47 K C 0.952 177.540 176.600 -0.020 0.000 1.023 47 K CA 0.398 56.674 56.287 -0.018 0.000 1.122 47 K CB -0.054 32.438 32.500 -0.013 0.000 0.850 47 K HN 0.622 nan 8.250 nan 0.000 0.521 48 G N 2.542 111.327 108.800 -0.025 0.000 2.179 48 G HA2 -0.322 3.647 3.960 0.014 0.000 0.257 48 G HA3 -0.322 3.647 3.960 0.014 0.000 0.257 48 G C -0.348 174.530 174.900 -0.036 0.000 1.010 48 G CA 0.224 45.305 45.100 -0.032 0.000 0.736 48 G HN 0.281 nan 8.290 nan 0.000 0.513 49 K N -0.143 120.241 120.400 -0.026 0.000 2.326 49 K HA 0.435 4.763 4.320 0.014 0.000 0.275 49 K C 1.541 178.113 176.600 -0.047 0.000 1.018 49 K CA 0.556 56.828 56.287 -0.024 0.000 0.962 49 K CB 0.691 33.196 32.500 0.007 0.000 0.953 49 K HN 0.353 nan 8.250 nan 0.000 0.475 50 T N -2.770 111.739 114.554 -0.074 0.000 2.975 50 T HA -0.022 4.336 4.350 0.014 0.000 0.257 50 T C 0.658 175.273 174.700 -0.141 0.000 1.003 50 T CA -0.301 61.718 62.100 -0.136 0.000 0.932 50 T CB -0.018 68.738 68.868 -0.186 0.000 1.087 50 T HN 0.615 nan 8.240 nan 0.000 0.512 51 N N 1.345 119.997 118.700 -0.080 0.000 2.338 51 N HA 0.057 4.805 4.740 0.014 0.000 0.251 51 N C 0.924 176.415 175.510 -0.032 0.000 1.199 51 N CA 0.276 53.290 53.050 -0.060 0.000 0.879 51 N CB 0.059 38.521 38.487 -0.041 0.000 1.159 51 N HN 0.461 nan 8.380 nan 0.000 0.514 52 T N -4.780 109.759 114.554 -0.025 0.000 3.086 52 T HA 0.320 4.679 4.350 0.014 0.000 0.250 52 T C 1.349 175.935 174.700 -0.189 0.000 1.074 52 T CA 0.432 62.505 62.100 -0.045 0.000 0.988 52 T CB -0.230 68.704 68.868 0.111 0.000 0.988 52 T HN 0.307 nan 8.240 nan 0.000 0.530 53 G N 1.066 109.813 108.800 -0.089 0.000 2.148 53 G HA2 -0.240 3.729 3.960 0.014 0.000 0.254 53 G HA3 -0.240 3.729 3.960 0.014 0.000 0.254 53 G C -0.169 174.764 174.900 0.055 0.000 0.981 53 G CA 0.172 45.268 45.100 -0.007 0.000 0.670 53 G HN 0.769 nan 8.290 nan 0.000 0.528 54 H N 0.519 119.670 119.070 0.136 0.000 2.525 54 H HA 0.625 5.189 4.556 0.014 0.000 0.339 54 H C 0.883 176.341 175.328 0.215 0.000 1.109 54 H CA 0.072 56.226 56.048 0.177 0.000 1.352 54 H CB 1.374 31.186 29.762 0.083 0.000 1.461 54 H HN 0.543 nan 8.280 nan 0.000 0.533 55 A N 1.877 125.005 122.820 0.513 0.000 2.445 55 A HA 0.140 4.468 4.320 0.014 0.000 0.242 55 A C 1.432 179.157 177.584 0.235 0.000 1.075 55 A CA -0.106 52.208 52.037 0.462 0.000 0.777 55 A CB 0.040 19.352 19.000 0.519 0.000 1.013 55 A HN 0.778 nan 8.150 nan 0.000 0.493 56 V N 0.195 120.208 119.914 0.166 0.000 3.306 56 V HA 0.272 4.400 4.120 0.014 0.000 0.264 56 V C 0.701 176.872 176.094 0.128 0.000 1.149 56 V CA 1.326 63.690 62.300 0.106 0.000 1.143 56 V CB -1.743 30.134 31.823 0.090 0.000 0.767 56 V HN 1.478 nan 8.190 nan 0.000 0.476 57 S N -1.156 114.650 115.700 0.177 0.000 2.636 57 S HA 0.458 4.936 4.470 0.014 0.000 0.268 57 S C 0.279 174.982 174.600 0.172 0.000 1.159 57 S CA -0.613 57.674 58.200 0.146 0.000 0.815 57 S CB 1.330 64.607 63.200 0.129 0.000 1.130 57 S HN 0.115 nan 8.310 nan 0.000 0.471 58 R N 0.055 120.637 120.500 0.135 0.000 2.249 58 R HA 0.002 4.351 4.340 0.014 0.000 0.230 58 R C 2.181 178.580 176.300 0.165 0.000 1.121 58 R CA 1.371 57.550 56.100 0.132 0.000 0.997 58 R CB -0.925 29.432 30.300 0.095 0.000 0.867 58 R HN 0.814 nan 8.270 nan 0.000 0.465 59 G N -0.104 108.823 108.800 0.213 0.000 2.432 59 G HA2 -0.253 3.715 3.960 0.014 0.000 0.219 59 G HA3 -0.253 3.715 3.960 0.014 0.000 0.219 59 G C 1.310 176.439 174.900 0.382 0.000 1.135 59 G CA 1.075 46.385 45.100 0.350 0.000 0.767 59 G HN 0.229 nan 8.290 nan 0.000 0.550 60 T N 1.596 116.321 114.554 0.285 0.000 2.708 60 T HA -0.030 4.328 4.350 0.014 0.000 0.266 60 T C 2.819 177.403 174.700 -0.193 0.000 1.037 60 T CA 1.590 63.751 62.100 0.103 0.000 1.146 60 T CB -0.384 68.635 68.868 0.252 0.000 0.865 60 T HN 0.373 nan 8.240 nan 0.000 0.435 61 A N 1.445 124.252 122.820 -0.022 0.000 1.972 61 A HA -0.113 4.215 4.320 0.014 0.000 0.219 61 A C 2.245 179.785 177.584 -0.073 0.000 1.169 61 A CA 1.445 53.467 52.037 -0.025 0.000 0.635 61 A CB -0.380 18.676 19.000 0.093 0.000 0.810 61 A HN 0.451 nan 8.150 nan 0.000 0.446 62 K N -1.006 119.361 120.400 -0.055 0.000 2.001 62 K HA -0.093 4.236 4.320 0.014 0.000 0.208 62 K C 1.921 178.359 176.600 -0.270 0.000 1.048 62 K CA 1.337 57.568 56.287 -0.093 0.000 0.932 62 K CB -0.393 32.116 32.500 0.015 0.000 0.715 62 K HN 0.378 nan 8.250 nan 0.000 0.437 63 L N 1.352 122.261 121.223 -0.523 0.000 2.046 63 L HA -0.132 4.216 4.340 0.014 0.000 0.208 63 L C 2.221 178.561 176.870 -0.883 0.000 1.077 63 L CA 1.765 56.047 54.840 -0.931 0.000 0.747 63 L CB -0.769 40.436 42.059 -1.423 0.000 0.896 63 L HN 0.145 nan 8.230 nan 0.000 0.432 64 A N -1.340 120.836 122.820 -1.073 0.000 1.908 64 A HA -0.312 4.017 4.320 0.014 0.000 0.218 64 A C 2.194 179.610 177.584 -0.281 0.000 1.181 64 A CA 1.914 53.425 52.037 -0.876 0.000 0.627 64 A CB -1.515 17.116 19.000 -0.615 0.000 0.818 64 A HN 0.739 nan 8.150 nan 0.000 0.445 65 W N 0.467 121.571 121.300 -0.328 0.000 2.358 65 W HA -0.139 4.530 4.660 0.015 0.000 0.303 65 W C 1.812 178.215 176.519 -0.195 0.000 1.208 65 W CA 1.878 59.108 57.345 -0.192 0.000 1.274 65 W CB -0.146 29.226 29.460 -0.147 0.000 1.138 65 W HN 0.302 nan 8.180 nan 0.000 0.515 66 I N 0.381 120.989 120.570 0.062 0.000 2.226 66 I HA -0.288 3.890 4.170 0.014 0.000 0.245 66 I C 2.158 178.145 176.117 -0.217 0.000 1.100 66 I CA 1.969 63.233 61.300 -0.060 0.000 1.374 66 I CB -0.697 37.224 38.000 -0.132 0.000 1.057 66 I HN -0.014 nan 8.210 nan 0.000 0.413 67 D N 1.048 121.313 120.400 -0.224 0.000 2.117 67 D HA -0.190 4.458 4.640 0.014 0.000 0.198 67 D C 2.012 178.222 176.300 -0.149 0.000 0.982 67 D CA 1.366 55.280 54.000 -0.144 0.000 0.828 67 D CB 0.015 40.807 40.800 -0.014 0.000 0.967 67 D HN 0.295 nan 8.370 nan 0.000 0.464 68 E N -0.574 119.512 120.200 -0.191 0.000 2.338 68 E HA -0.060 4.298 4.350 0.014 0.000 0.197 68 E C 1.572 178.006 176.600 -0.276 0.000 1.007 68 E CA 0.416 56.699 56.400 -0.196 0.000 0.849 68 E CB 0.112 29.693 29.700 -0.197 0.000 0.774 68 E HN 0.174 nan 8.360 nan 0.000 0.506 69 R N -0.701 119.572 120.500 -0.378 0.000 2.427 69 R HA 0.113 4.461 4.340 0.014 0.000 0.262 69 R C 0.693 176.846 176.300 -0.244 0.000 0.943 69 R CA 0.421 56.288 56.100 -0.387 0.000 1.081 69 R CB 0.835 30.744 30.300 -0.650 0.000 1.166 69 R HN 0.183 nan 8.270 nan 0.000 0.534 70 G N -0.196 108.488 108.800 -0.193 0.000 2.160 70 G HA2 -0.279 3.689 3.960 0.014 0.000 0.251 70 G HA3 -0.279 3.689 3.960 0.014 0.000 0.251 70 G C 0.763 175.576 174.900 -0.145 0.000 1.008 70 G CA 0.168 45.181 45.100 -0.145 0.000 0.724 70 G HN 0.507 nan 8.290 nan 0.000 0.514 71 G N -1.491 107.215 108.800 -0.157 0.000 2.511 71 G HA2 0.379 4.348 3.960 0.014 0.000 0.217 71 G HA3 0.379 4.348 3.960 0.014 0.000 0.217 71 G C 0.584 175.372 174.900 -0.187 0.000 1.133 71 G CA 1.377 46.393 45.100 -0.141 0.000 0.792 71 G HN 1.541 nan 8.290 nan 0.000 0.539 72 V N -0.285 119.521 119.914 -0.180 0.000 2.752 72 V HA 0.402 4.530 4.120 0.014 0.000 0.302 72 V C -1.505 174.504 176.094 -0.141 0.000 1.133 72 V CA -1.046 61.136 62.300 -0.196 0.000 0.919 72 V CB 2.062 33.768 31.823 -0.194 0.000 1.026 72 V HN 0.264 nan 8.190 nan 0.000 0.429 73 E N 6.228 126.347 120.200 -0.135 0.000 2.104 73 E HA 0.353 4.711 4.350 0.014 0.000 0.278 73 E C -0.928 175.630 176.600 -0.069 0.000 1.127 73 E CA -0.382 55.964 56.400 -0.090 0.000 0.897 73 E CB 0.593 30.244 29.700 -0.082 0.000 1.043 73 E HN 0.687 nan 8.360 nan 0.000 0.410 74 L N 6.818 128.008 121.223 -0.055 0.000 2.283 74 L HA 0.359 4.707 4.340 0.014 0.000 0.287 74 L C 0.044 176.891 176.870 -0.038 0.000 1.073 74 L CA -0.057 54.758 54.840 -0.043 0.000 0.822 74 L CB 0.093 42.128 42.059 -0.040 0.000 1.186 74 L HN 0.547 nan 8.230 nan 0.000 0.436 75 K N 1.632 122.017 120.400 -0.025 0.000 2.615 75 K HA 0.787 5.116 4.320 0.014 0.000 0.291 75 K C 0.111 176.708 176.600 -0.004 0.000 1.017 75 K CA -0.449 55.826 56.287 -0.019 0.000 0.882 75 K CB 1.426 33.916 32.500 -0.016 0.000 1.522 75 K HN 0.490 nan 8.250 nan 0.000 0.412 76 G N 0.648 109.445 108.800 -0.004 0.000 2.550 76 G HA2 -0.274 3.694 3.960 0.014 0.000 0.277 76 G HA3 -0.274 3.694 3.960 0.014 0.000 0.277 76 G C -0.640 174.271 174.900 0.017 0.000 1.190 76 G CA 0.208 45.314 45.100 0.011 0.000 0.971 76 G HN 0.777 nan 8.290 nan 0.000 0.559 77 T N 1.198 115.782 114.554 0.050 0.000 2.729 77 T HA 0.520 4.878 4.350 0.014 0.000 0.296 77 T C 0.167 174.917 174.700 0.083 0.000 0.928 77 T CA -0.034 62.112 62.100 0.077 0.000 1.045 77 T CB 1.387 70.338 68.868 0.139 0.000 0.902 77 T HN 0.810 nan 8.240 nan 0.000 0.500 78 V N 5.079 125.026 119.914 0.055 0.000 2.435 78 V HA 0.502 4.631 4.120 0.014 0.000 0.290 78 V C 0.233 176.358 176.094 0.051 0.000 1.030 78 V CA -0.904 61.419 62.300 0.038 0.000 0.881 78 V CB 1.585 33.415 31.823 0.011 0.000 0.983 78 V HN 0.777 nan 8.190 nan 0.000 0.445 79 V N 0.893 120.810 119.914 0.006 0.000 2.472 79 V HA 0.723 4.852 4.120 0.014 0.000 0.290 79 V C -0.633 175.432 176.094 -0.048 0.000 1.037 79 V CA -0.447 61.836 62.300 -0.029 0.000 0.908 79 V CB 1.775 33.418 31.823 -0.300 0.000 0.985 79 V HN 0.821 nan 8.190 nan 0.000 0.454 80 D N 4.419 124.840 120.400 0.036 0.000 2.446 80 D HA 0.417 5.066 4.640 0.014 0.000 0.251 80 D C -0.568 175.778 176.300 0.077 0.000 1.137 80 D CA -0.246 53.802 54.000 0.080 0.000 0.890 80 D CB 0.990 41.864 40.800 0.123 0.000 1.071 80 D HN 0.703 nan 8.370 nan 0.000 0.528 81 L N 2.969 124.176 121.223 -0.027 0.000 2.265 81 L HA 0.520 4.869 4.340 0.014 0.000 0.288 81 L C 1.329 178.184 176.870 -0.025 0.000 1.058 81 L CA -0.587 54.223 54.840 -0.049 0.000 0.809 81 L CB 1.461 43.380 42.059 -0.233 0.000 1.179 81 L HN 0.718 nan 8.230 nan 0.000 0.429 82 G N 2.123 110.938 108.800 0.024 0.000 2.326 82 G HA2 -0.268 3.701 3.960 0.014 0.000 0.286 82 G HA3 -0.268 3.701 3.960 0.014 0.000 0.286 82 G C 0.804 175.691 174.900 -0.022 0.000 1.096 82 G CA 0.130 45.228 45.100 -0.004 0.000 1.003 82 G HN 0.984 nan 8.290 nan 0.000 0.503 83 C N -0.947 118.380 119.300 0.045 0.000 2.448 83 C HA 0.484 4.952 4.460 0.014 0.000 0.280 83 C C 2.682 177.694 174.990 0.037 0.000 1.398 83 C CA 0.869 59.924 59.018 0.062 0.000 1.774 83 C CB -1.189 26.662 27.740 0.184 0.000 1.888 83 C HN 2.517 nan 8.230 nan 0.000 0.519 84 G N 1.347 110.162 108.800 0.026 0.000 2.583 84 G HA2 -0.347 3.621 3.960 0.014 0.000 0.292 84 G HA3 -0.347 3.621 3.960 0.014 0.000 0.292 84 G C 0.944 175.842 174.900 -0.004 0.000 1.203 84 G CA 0.702 45.810 45.100 0.013 0.000 0.987 84 G HN 0.563 nan 8.290 nan 0.000 0.554 85 R N 1.590 122.098 120.500 0.013 0.000 2.193 85 R HA 0.214 4.562 4.340 0.014 0.000 0.229 85 R C 2.152 178.496 176.300 0.072 0.000 1.110 85 R CA 1.603 57.712 56.100 0.015 0.000 0.988 85 R CB -0.327 30.009 30.300 0.059 0.000 0.871 85 R HN 2.040 nan 8.270 nan 0.000 0.458 86 G N 0.031 108.929 108.800 0.163 0.000 2.154 86 G HA2 -0.269 3.700 3.960 0.014 0.000 0.186 86 G HA3 -0.269 3.700 3.960 0.014 0.000 0.186 86 G C 0.850 176.005 174.900 0.426 0.000 1.000 86 G CA 0.448 45.736 45.100 0.313 0.000 0.664 86 G HN 0.382 nan 8.290 nan 0.000 0.513 87 S N -1.021 114.931 115.700 0.419 0.000 2.399 87 S HA -0.096 4.382 4.470 0.014 0.000 0.231 87 S C 1.857 176.828 174.600 0.617 0.000 1.022 87 S CA 1.910 60.429 58.200 0.532 0.000 0.983 87 S CB -0.344 63.107 63.200 0.420 0.000 0.803 87 S HN 0.513 nan 8.310 nan 0.000 0.480 88 W N 2.090 123.519 121.300 0.215 0.000 2.418 88 W HA 0.250 4.918 4.660 0.013 0.000 0.292 88 W C 2.990 179.616 176.519 0.178 0.000 1.213 88 W CA 0.288 57.741 57.345 0.180 0.000 1.283 88 W CB -1.210 28.317 29.460 0.112 0.000 1.119 88 W HN 0.311 nan 8.180 nan 0.000 0.542 89 S N -0.730 115.167 115.700 0.329 0.000 2.368 89 S HA -0.210 4.268 4.470 0.014 0.000 0.225 89 S C 1.615 176.231 174.600 0.027 0.000 1.030 89 S CA 1.413 59.650 58.200 0.062 0.000 0.999 89 S CB -0.764 62.336 63.200 -0.167 0.000 0.844 89 S HN 0.206 nan 8.310 nan 0.000 0.459 90 Y N 0.086 120.522 120.300 0.226 0.000 2.224 90 Y HA -0.146 4.412 4.550 0.014 0.000 0.289 90 Y C 2.266 178.349 175.900 0.306 0.000 1.146 90 Y CA 1.023 59.203 58.100 0.134 0.000 1.182 90 Y CB -0.824 37.609 38.460 -0.046 0.000 0.983 90 Y HN 0.327 nan 8.280 nan 0.000 0.524 91 Y N 0.237 120.826 120.300 0.482 0.000 2.114 91 Y HA -0.259 4.300 4.550 0.015 0.000 0.284 91 Y C 2.470 178.479 175.900 0.180 0.000 1.143 91 Y CA 1.432 59.732 58.100 0.333 0.000 1.135 91 Y CB -0.779 37.681 38.460 0.001 0.000 0.980 91 Y HN 0.035 nan 8.280 nan 0.000 0.499 92 A N 0.508 123.384 122.820 0.093 0.000 1.902 92 A HA -0.125 4.203 4.320 0.014 0.000 0.217 92 A C 2.394 179.931 177.584 -0.079 0.000 1.181 92 A CA 1.945 53.956 52.037 -0.044 0.000 0.623 92 A CB -1.539 17.480 19.000 0.031 0.000 0.818 92 A HN 0.626 nan 8.150 nan 0.000 0.443 93 A N 0.177 122.982 122.820 -0.025 0.000 2.019 93 A HA -0.046 4.283 4.320 0.014 0.000 0.219 93 A C 2.333 179.875 177.584 -0.070 0.000 1.164 93 A CA 2.063 54.060 52.037 -0.067 0.000 0.644 93 A CB -0.742 18.220 19.000 -0.064 0.000 0.805 93 A HN 1.027 nan 8.150 nan 0.000 0.449 94 S N -1.199 114.525 115.700 0.041 0.000 2.558 94 S HA 0.082 4.560 4.470 0.014 0.000 0.217 94 S C 0.613 175.264 174.600 0.085 0.000 0.975 94 S CA -0.206 58.091 58.200 0.161 0.000 0.912 94 S CB -0.049 63.451 63.200 0.500 0.000 0.776 94 S HN 0.444 nan 8.310 nan 0.000 0.526 95 Q N 1.819 121.568 119.800 -0.086 0.000 2.261 95 Q HA 0.362 4.710 4.340 0.014 0.000 0.252 95 Q C -1.861 174.116 176.000 -0.039 0.000 0.915 95 Q CA -2.360 53.376 55.803 -0.110 0.000 0.915 95 Q CB 0.984 29.590 28.738 -0.221 0.000 1.204 95 Q HN 0.103 nan 8.270 nan 0.000 0.421 96 P HA -0.167 nan 4.420 nan 0.000 0.216 96 P C 0.431 177.724 177.300 -0.013 0.000 1.154 96 P CA 1.428 64.537 63.100 0.016 0.000 0.865 96 P CB 0.421 32.130 31.700 0.016 0.000 0.789 97 N N -1.465 117.219 118.700 -0.027 0.000 2.336 97 N HA 0.036 4.785 4.740 0.014 0.000 0.189 97 N C -0.014 175.475 175.510 -0.035 0.000 1.113 97 N CA 0.196 53.230 53.050 -0.027 0.000 0.858 97 N CB 0.214 38.686 38.487 -0.024 0.000 0.970 97 N HN 0.054 nan 8.380 nan 0.000 0.471 98 V N 1.508 121.392 119.914 -0.049 0.000 2.583 98 V HA 0.161 4.290 4.120 0.014 0.000 0.287 98 V C 1.366 177.420 176.094 -0.066 0.000 1.051 98 V CA -0.030 62.237 62.300 -0.055 0.000 1.010 98 V CB 1.730 33.511 31.823 -0.071 0.000 0.988 98 V HN 0.094 nan 8.190 nan 0.000 0.478 99 R N 2.266 122.733 120.500 -0.056 0.000 2.221 99 R HA 0.236 4.584 4.340 0.014 0.000 0.195 99 R C 0.199 176.450 176.300 -0.082 0.000 0.956 99 R CA 0.279 56.341 56.100 -0.064 0.000 1.064 99 R CB 0.619 30.895 30.300 -0.039 0.000 1.049 99 R HN 0.919 nan 8.270 nan 0.000 0.534 100 E N -0.297 119.862 120.200 -0.068 0.000 2.407 100 E HA 0.380 4.739 4.350 0.014 0.000 0.279 100 E C -1.472 175.084 176.600 -0.073 0.000 1.012 100 E CA -0.919 55.429 56.400 -0.086 0.000 0.800 100 E CB 2.139 31.799 29.700 -0.067 0.000 1.276 100 E HN -0.222 nan 8.360 nan 0.000 0.452 101 V N 1.811 121.653 119.914 -0.120 0.000 2.483 101 V HA 0.412 4.541 4.120 0.014 0.000 0.297 101 V C -0.868 175.128 176.094 -0.163 0.000 1.027 101 V CA -0.972 61.253 62.300 -0.125 0.000 0.855 101 V CB 1.640 33.352 31.823 -0.185 0.000 0.995 101 V HN 0.536 nan 8.190 nan 0.000 0.424 102 K N 3.904 124.269 120.400 -0.059 0.000 2.316 102 K HA 0.793 5.122 4.320 0.014 0.000 0.267 102 K C -0.273 176.218 176.600 -0.182 0.000 1.025 102 K CA -0.145 56.084 56.287 -0.097 0.000 0.896 102 K CB 1.970 34.620 32.500 0.251 0.000 1.124 102 K HN 0.780 nan 8.250 nan 0.000 0.451 103 A N 3.645 126.185 122.820 -0.466 0.000 2.330 103 A HA 0.796 5.125 4.320 0.014 0.000 0.327 103 A C -1.402 175.938 177.584 -0.407 0.000 1.155 103 A CA -0.598 51.279 52.037 -0.266 0.000 0.803 103 A CB 0.690 19.555 19.000 -0.224 0.000 1.208 103 A HN 0.595 nan 8.150 nan 0.000 0.477 104 Y N -0.098 120.259 120.300 0.096 0.000 2.504 104 Y HA 0.732 5.290 4.550 0.014 0.000 0.344 104 Y C 0.367 176.305 175.900 0.063 0.000 1.023 104 Y CA -0.326 57.829 58.100 0.091 0.000 1.020 104 Y CB 2.888 41.395 38.460 0.078 0.000 1.282 104 Y HN 0.754 nan 8.280 nan 0.000 0.454 105 T N 2.002 116.670 114.554 0.190 0.000 2.830 105 T HA 0.354 4.713 4.350 0.014 0.000 0.322 105 T C 0.345 175.070 174.700 0.043 0.000 1.501 105 T CA -0.540 61.617 62.100 0.094 0.000 1.036 105 T CB 0.994 69.902 68.868 0.067 0.000 1.379 105 T HN 0.664 nan 8.240 nan 0.000 0.493 106 L N 2.255 123.457 121.223 -0.035 0.000 1.961 106 L HA 0.152 4.500 4.340 0.014 0.000 0.210 106 L C 2.219 179.047 176.870 -0.070 0.000 1.072 106 L CA 1.534 56.301 54.840 -0.121 0.000 0.749 106 L CB -0.706 41.119 42.059 -0.389 0.000 0.889 106 L HN 1.095 nan 8.230 nan 0.000 0.432 107 G N 0.172 108.953 108.800 -0.031 0.000 2.225 107 G HA2 -0.287 3.682 3.960 0.014 0.000 0.267 107 G HA3 -0.287 3.682 3.960 0.014 0.000 0.267 107 G C 0.321 175.239 174.900 0.029 0.000 1.024 107 G CA 0.522 45.634 45.100 0.019 0.000 0.784 107 G HN 0.495 nan 8.290 nan 0.000 0.507 108 T N -2.486 112.086 114.554 0.031 0.000 2.936 108 T HA 0.697 5.055 4.350 0.014 0.000 0.282 108 T C 0.723 175.505 174.700 0.137 0.000 1.003 108 T CA 0.110 62.241 62.100 0.052 0.000 1.005 108 T CB 1.588 70.458 68.868 0.004 0.000 1.097 108 T HN 0.587 nan 8.240 nan 0.000 0.532 109 S N 0.713 116.471 115.700 0.097 0.000 2.810 109 S HA 0.330 4.808 4.470 0.014 0.000 0.329 109 S C 1.638 176.304 174.600 0.111 0.000 1.231 109 S CA 1.114 59.364 58.200 0.084 0.000 1.042 109 S CB -0.768 62.464 63.200 0.053 0.000 0.756 109 S HN 1.645 nan 8.310 nan 0.000 0.504 110 G N 3.005 111.826 108.800 0.034 0.000 2.268 110 G HA2 -0.198 3.770 3.960 0.014 0.000 0.240 110 G HA3 -0.198 3.770 3.960 0.014 0.000 0.240 110 G C -0.017 174.795 174.900 -0.147 0.000 1.010 110 G CA -0.080 44.977 45.100 -0.071 0.000 0.618 110 G HN 0.759 nan 8.290 nan 0.000 0.516 111 H N 1.164 120.232 119.070 -0.004 0.000 2.479 111 H HA 0.418 4.982 4.556 0.014 0.000 0.335 111 H C -0.168 175.154 175.328 -0.010 0.000 1.142 111 H CA -0.675 55.370 56.048 -0.005 0.000 1.234 111 H CB 1.180 30.941 29.762 -0.001 0.000 1.503 111 H HN 0.218 nan 8.280 nan 0.000 0.510 112 E N 2.226 122.485 120.200 0.098 0.000 2.384 112 E HA 0.054 4.413 4.350 0.014 0.000 0.266 112 E C -0.231 176.385 176.600 0.027 0.000 1.012 112 E CA 0.173 56.597 56.400 0.041 0.000 0.901 112 E CB 0.956 30.671 29.700 0.025 0.000 0.967 112 E HN 0.421 nan 8.360 nan 0.000 0.435 113 K N 3.194 123.589 120.400 -0.008 0.000 2.098 113 K HA 0.366 4.694 4.320 0.014 0.000 0.258 113 K C -2.406 174.122 176.600 -0.120 0.000 0.973 113 K CA -1.893 54.365 56.287 -0.049 0.000 0.898 113 K CB 0.597 33.071 32.500 -0.043 0.000 1.057 113 K HN 0.145 nan 8.250 nan 0.000 0.447 114 P HA -0.039 nan 4.420 nan 0.000 0.262 114 P C -0.970 176.132 177.300 -0.330 0.000 1.182 114 P CA 0.042 62.847 63.100 -0.492 0.000 0.761 114 P CB 0.492 31.549 31.700 -1.072 0.000 0.795 115 R N 3.907 124.289 120.500 -0.196 0.000 2.265 115 R HA 0.359 4.707 4.340 0.014 0.000 0.319 115 R C -0.891 175.405 176.300 -0.007 0.000 1.006 115 R CA -0.261 55.795 56.100 -0.074 0.000 0.880 115 R CB -0.168 30.126 30.300 -0.009 0.000 1.077 115 R HN 0.417 nan 8.270 nan 0.000 0.454 116 L N 6.395 127.602 121.223 -0.028 0.000 2.259 116 L HA 0.446 4.795 4.340 0.014 0.000 0.288 116 L C -0.227 176.611 176.870 -0.054 0.000 1.051 116 L CA -0.859 54.011 54.840 0.048 0.000 0.824 116 L CB 0.793 42.857 42.059 0.008 0.000 1.206 116 L HN 0.499 nan 8.230 nan 0.000 0.429 117 V N 0.066 119.925 119.914 -0.091 0.000 3.158 117 V HA 0.513 4.641 4.120 0.014 0.000 0.311 117 V C -0.166 175.674 176.094 -0.422 0.000 1.181 117 V CA -0.818 61.295 62.300 -0.311 0.000 1.054 117 V CB 2.381 33.969 31.823 -0.392 0.000 1.085 117 V HN 0.663 nan 8.190 nan 0.000 0.446 118 E N 1.356 121.263 120.200 -0.488 0.000 2.939 118 E HA 0.233 4.592 4.350 0.014 0.000 0.215 118 E C -0.008 176.509 176.600 -0.139 0.000 1.025 118 E CA -0.159 55.828 56.400 -0.689 0.000 1.259 118 E CB 0.678 29.891 29.700 -0.812 0.000 1.228 118 E HN 0.965 nan 8.360 nan 0.000 0.443 119 T N -1.444 113.029 114.554 -0.135 0.000 2.856 119 T HA 0.083 4.442 4.350 0.014 0.000 0.306 119 T C 0.280 175.164 174.700 0.307 0.000 1.062 119 T CA -0.693 61.386 62.100 -0.036 0.000 1.083 119 T CB 0.651 69.141 68.868 -0.630 0.000 0.984 119 T HN 0.067 nan 8.240 nan 0.000 0.542 120 F N 2.113 122.198 119.950 0.224 0.000 2.580 120 F HA 0.321 4.856 4.527 0.014 0.000 0.398 120 F C 1.543 177.469 175.800 0.211 0.000 1.023 120 F CA 0.937 59.084 58.000 0.246 0.000 1.188 120 F CB -0.860 38.282 39.000 0.237 0.000 1.005 120 F HN 1.125 nan 8.300 nan 0.000 0.546 121 G N 6.253 114.819 108.800 -0.391 0.000 2.157 121 G HA2 -0.344 3.624 3.960 0.014 0.000 0.248 121 G HA3 -0.344 3.624 3.960 0.014 0.000 0.248 121 G C 1.067 175.830 174.900 -0.228 0.000 0.979 121 G CA 0.294 45.120 45.100 -0.458 0.000 0.650 121 G HN 1.030 nan 8.290 nan 0.000 0.529 122 W N 2.140 123.427 121.300 -0.022 0.000 2.313 122 W HA -0.237 4.432 4.660 0.014 0.000 0.293 122 W C 1.580 178.087 176.519 -0.020 0.000 1.216 122 W CA 1.503 58.899 57.345 0.085 0.000 1.223 122 W CB -1.245 28.343 29.460 0.214 0.000 1.138 122 W HN 0.542 nan 8.180 nan 0.000 0.535 123 N N 2.032 120.101 118.700 -1.050 0.000 2.520 123 N HA -0.163 4.586 4.740 0.014 0.000 0.185 123 N C 1.561 176.781 175.510 -0.483 0.000 1.068 123 N CA 1.220 53.654 53.050 -1.028 0.000 0.911 123 N CB -1.117 36.590 38.487 -1.300 0.000 0.961 123 N HN 0.342 nan 8.380 nan 0.000 0.446 124 L N 0.339 121.332 121.223 -0.384 0.000 2.599 124 L HA 0.255 4.603 4.340 0.014 0.000 0.230 124 L C 0.555 177.271 176.870 -0.256 0.000 1.141 124 L CA 0.191 54.866 54.840 -0.276 0.000 0.877 124 L CB -0.192 41.720 42.059 -0.245 0.000 1.009 124 L HN 0.034 nan 8.230 nan 0.000 0.447 125 I N -0.307 120.087 120.570 -0.293 0.000 2.359 125 I HA 0.170 4.348 4.170 0.014 0.000 0.294 125 I C -0.067 175.802 176.117 -0.414 0.000 0.987 125 I CA -0.062 60.974 61.300 -0.440 0.000 1.225 125 I CB 1.659 39.216 38.000 -0.738 0.000 1.366 125 I HN -0.151 nan 8.210 nan 0.000 0.466 126 T N 6.242 120.550 114.554 -0.409 0.000 2.756 126 T HA 0.461 4.819 4.350 0.014 0.000 0.290 126 T C -0.430 174.027 174.700 -0.405 0.000 0.985 126 T CA -0.307 61.614 62.100 -0.300 0.000 0.955 126 T CB 0.218 68.965 68.868 -0.201 0.000 0.930 126 T HN 0.080 nan 8.240 nan 0.000 0.451 127 F N 2.748 122.610 119.950 -0.148 0.000 2.394 127 F HA 0.516 5.052 4.527 0.014 0.000 0.340 127 F C 0.724 176.427 175.800 -0.163 0.000 1.105 127 F CA -0.826 57.073 58.000 -0.169 0.000 1.124 127 F CB 1.194 40.139 39.000 -0.091 0.000 1.145 127 F HN 0.271 nan 8.300 nan 0.000 0.505 128 K N 2.198 122.595 120.400 -0.005 0.000 2.507 128 K HA 0.529 4.857 4.320 0.014 0.000 0.252 128 K C -0.877 175.776 176.600 0.088 0.000 0.943 128 K CA -0.320 55.978 56.287 0.019 0.000 0.808 128 K CB 1.256 33.747 32.500 -0.015 0.000 1.142 128 K HN 0.691 nan 8.250 nan 0.000 0.426 129 S N 2.183 117.929 115.700 0.077 0.000 2.730 129 S HA 0.323 4.802 4.470 0.014 0.000 0.284 129 S C -0.695 173.943 174.600 0.064 0.000 1.153 129 S CA -0.709 57.528 58.200 0.062 0.000 0.995 129 S CB 0.983 64.199 63.200 0.026 0.000 1.058 129 S HN 0.679 nan 8.310 nan 0.000 0.552 130 K N -0.649 119.773 120.400 0.037 0.000 3.071 130 K HA -0.130 4.198 4.320 0.014 0.000 0.265 130 K C -1.126 175.502 176.600 0.046 0.000 1.060 130 K CA 0.232 56.534 56.287 0.025 0.000 0.767 130 K CB -2.373 30.142 32.500 0.025 0.000 1.241 130 K HN 0.349 nan 8.250 nan 0.000 0.486 131 V N 1.363 121.320 119.914 0.072 0.000 2.384 131 V HA 0.159 4.287 4.120 0.014 0.000 0.287 131 V C 0.207 176.330 176.094 0.048 0.000 1.020 131 V CA -0.868 61.490 62.300 0.096 0.000 0.850 131 V CB 1.888 33.845 31.823 0.223 0.000 0.987 131 V HN 0.111 nan 8.190 nan 0.000 0.436 132 D N 3.892 124.304 120.400 0.021 0.000 2.365 132 D HA 0.123 4.772 4.640 0.014 0.000 0.237 132 D C 1.061 177.367 176.300 0.010 0.000 1.190 132 D CA -0.199 53.801 54.000 0.001 0.000 0.867 132 D CB 1.881 42.676 40.800 -0.009 0.000 1.050 132 D HN 0.412 nan 8.370 nan 0.000 0.491 133 V N 2.355 122.276 119.914 0.012 0.000 2.913 133 V HA -0.142 3.987 4.120 0.014 0.000 0.260 133 V C 1.885 177.999 176.094 0.033 0.000 1.098 133 V CA 2.000 64.308 62.300 0.013 0.000 1.121 133 V CB -1.293 30.529 31.823 -0.002 0.000 0.714 133 V HN 0.644 nan 8.190 nan 0.000 0.487 134 T N -1.885 112.680 114.554 0.019 0.000 3.007 134 T HA -0.070 4.288 4.350 0.014 0.000 0.270 134 T C 1.595 176.302 174.700 0.012 0.000 1.107 134 T CA 1.498 63.611 62.100 0.021 0.000 1.118 134 T CB -0.436 68.438 68.868 0.011 0.000 0.889 134 T HN 0.627 nan 8.240 nan 0.000 0.506 135 K N -0.111 120.293 120.400 0.006 0.000 2.358 135 K HA 0.382 4.711 4.320 0.014 0.000 0.197 135 K C 0.517 177.111 176.600 -0.011 0.000 1.025 135 K CA -0.257 56.028 56.287 -0.003 0.000 1.104 135 K CB 0.330 32.830 32.500 -0.001 0.000 0.855 135 K HN 0.403 nan 8.250 nan 0.000 0.531 136 M N 1.968 121.564 119.600 -0.006 0.000 2.216 136 M HA 0.098 4.586 4.480 0.014 0.000 0.356 136 M C -0.552 175.700 176.300 -0.080 0.000 1.205 136 M CA -0.099 55.186 55.300 -0.025 0.000 1.122 136 M CB 0.895 33.478 32.600 -0.027 0.000 1.571 136 M HN -0.098 nan 8.290 nan 0.000 0.464 137 E N 5.322 125.432 120.200 -0.151 0.000 2.283 137 E HA 0.449 4.807 4.350 0.014 0.000 0.271 137 E C -2.341 173.843 176.600 -0.694 0.000 1.031 137 E CA -1.668 54.536 56.400 -0.327 0.000 0.868 137 E CB 0.460 30.025 29.700 -0.225 0.000 1.094 137 E HN 0.487 nan 8.360 nan 0.000 0.401 138 P HA 0.125 nan 4.420 nan 0.000 0.270 138 P C -0.567 175.765 177.300 -1.613 0.000 1.223 138 P CA 0.079 61.768 63.100 -2.352 0.000 0.785 138 P CB 0.275 30.711 31.700 -2.106 0.000 0.923 139 F N -2.672 116.470 119.950 -1.345 0.000 2.824 139 F HA 0.490 5.026 4.527 0.015 0.000 0.330 139 F C -0.245 175.399 175.800 -0.259 0.000 1.175 139 F CA -1.691 55.873 58.000 -0.727 0.000 0.974 139 F CB 0.495 39.351 39.000 -0.240 0.000 1.430 139 F HN 0.218 nan 8.300 nan 0.000 0.507 140 Q N 1.287 121.384 119.800 0.495 0.000 2.289 140 Q HA 0.544 4.892 4.340 0.014 0.000 0.273 140 Q C -1.202 175.062 176.000 0.440 0.000 1.029 140 Q CA 0.012 56.088 55.803 0.456 0.000 0.896 140 Q CB 0.637 29.591 28.738 0.361 0.000 1.182 140 Q HN 0.966 nan 8.270 nan 0.000 0.385 141 A N 4.189 127.197 122.820 0.314 0.000 2.488 141 A HA 0.272 4.601 4.320 0.014 0.000 0.298 141 A C -0.567 177.124 177.584 0.179 0.000 1.044 141 A CA -0.725 51.462 52.037 0.250 0.000 0.693 141 A CB 1.419 20.547 19.000 0.212 0.000 1.272 141 A HN 0.895 nan 8.150 nan 0.000 0.402 142 D N 0.735 121.214 120.400 0.131 0.000 2.271 142 D HA 0.060 4.709 4.640 0.014 0.000 0.206 142 D C -0.043 176.300 176.300 0.072 0.000 0.967 142 D CA 1.504 55.559 54.000 0.092 0.000 0.867 142 D CB 0.486 41.325 40.800 0.065 0.000 0.960 142 D HN 0.510 nan 8.370 nan 0.000 0.509 143 T N 0.697 115.289 114.554 0.064 0.000 2.928 143 T HA 0.389 4.748 4.350 0.014 0.000 0.296 143 T C -0.422 174.294 174.700 0.027 0.000 1.000 143 T CA -0.560 61.565 62.100 0.041 0.000 0.989 143 T CB 3.032 71.909 68.868 0.014 0.000 1.005 143 T HN -0.327 nan 8.240 nan 0.000 0.442 144 V N 4.889 124.826 119.914 0.039 0.000 2.334 144 V HA 0.485 4.613 4.120 0.014 0.000 0.281 144 V C -0.377 175.731 176.094 0.023 0.000 1.016 144 V CA -0.714 61.553 62.300 -0.054 0.000 0.832 144 V CB 0.974 32.745 31.823 -0.088 0.000 0.999 144 V HN 0.711 nan 8.190 nan 0.000 0.439 145 L N 4.435 125.668 121.223 0.017 0.000 2.334 145 L HA 0.735 5.084 4.340 0.014 0.000 0.276 145 L C -0.473 176.487 176.870 0.150 0.000 1.014 145 L CA -0.370 54.597 54.840 0.211 0.000 0.815 145 L CB 1.916 44.187 42.059 0.353 0.000 1.268 145 L HN 0.685 nan 8.230 nan 0.000 0.428 146 C N 1.826 121.283 119.300 0.263 0.000 2.716 146 C HA 0.366 4.835 4.460 0.014 0.000 0.366 146 C C -0.502 174.499 174.990 0.018 0.000 1.073 146 C CA -0.499 58.557 59.018 0.063 0.000 1.260 146 C CB 1.205 28.942 27.740 -0.004 0.000 1.755 146 C HN 0.909 nan 8.230 nan 0.000 0.475 147 D N 4.320 124.562 120.400 -0.264 0.000 2.891 147 D HA 0.386 5.034 4.640 0.014 0.000 0.312 147 D C 0.041 176.211 176.300 -0.217 0.000 1.354 147 D CA -0.000 53.753 54.000 -0.411 0.000 0.838 147 D CB -0.013 40.053 40.800 -1.223 0.000 1.117 147 D HN 0.640 nan 8.370 nan 0.000 0.473 148 I N 0.409 120.911 120.570 -0.113 0.000 2.428 148 I HA 0.551 4.730 4.170 0.014 0.000 0.289 148 I C 0.725 176.814 176.117 -0.046 0.000 1.019 148 I CA -0.104 61.158 61.300 -0.064 0.000 1.351 148 I CB 1.602 39.579 38.000 -0.038 0.000 1.412 148 I HN 0.222 nan 8.210 nan 0.000 0.513 149 G N 5.012 113.797 108.800 -0.025 0.000 2.141 149 G HA2 -0.021 3.947 3.960 0.014 0.000 0.177 149 G HA3 -0.021 3.947 3.960 0.014 0.000 0.177 149 G C -1.148 173.755 174.900 0.005 0.000 1.510 149 G CA -0.854 44.238 45.100 -0.013 0.000 1.082 149 G HN 0.646 nan 8.290 nan 0.000 0.622 150 E N 1.825 122.036 120.200 0.017 0.000 2.200 150 E HA 0.561 4.920 4.350 0.014 0.000 0.283 150 E C 0.760 177.384 176.600 0.040 0.000 1.015 150 E CA -0.520 55.895 56.400 0.024 0.000 0.819 150 E CB 0.727 30.434 29.700 0.012 0.000 1.081 150 E HN 0.369 nan 8.360 nan 0.000 0.397 151 S N 3.748 119.486 115.700 0.064 0.000 2.558 151 S HA 0.016 4.494 4.470 0.014 0.000 0.291 151 S C -0.056 174.585 174.600 0.068 0.000 1.306 151 S CA -0.007 58.251 58.200 0.096 0.000 1.056 151 S CB 0.260 63.546 63.200 0.142 0.000 0.836 151 S HN 0.527 nan 8.310 nan 0.000 0.504 152 N N 1.782 120.526 118.700 0.073 0.000 2.264 152 N HA 0.301 5.049 4.740 0.014 0.000 0.288 152 N C -2.597 172.941 175.510 0.045 0.000 1.094 152 N CA -1.893 51.182 53.050 0.041 0.000 0.817 152 N CB 2.093 40.597 38.487 0.028 0.000 1.604 152 N HN 0.078 nan 8.380 nan 0.000 0.473 153 P HA -0.007 nan 4.420 nan 0.000 0.222 153 P C -0.131 177.177 177.300 0.012 0.000 1.147 153 P CA 1.235 64.335 63.100 -0.001 0.000 0.790 153 P CB 0.141 31.821 31.700 -0.034 0.000 0.780 154 T N 0.147 114.712 114.554 0.019 0.000 2.747 154 T HA 0.376 4.735 4.350 0.014 0.000 0.301 154 T C 1.384 176.111 174.700 0.044 0.000 0.952 154 T CA 0.017 62.131 62.100 0.024 0.000 0.983 154 T CB 1.053 69.927 68.868 0.011 0.000 0.930 154 T HN -0.049 nan 8.240 nan 0.000 0.494 155 A N 3.568 126.431 122.820 0.072 0.000 1.978 155 A HA -0.015 4.313 4.320 0.014 0.000 0.220 155 A C 2.489 180.089 177.584 0.028 0.000 1.170 155 A CA 1.774 53.868 52.037 0.097 0.000 0.636 155 A CB -0.746 18.368 19.000 0.191 0.000 0.810 155 A HN 0.869 nan 8.150 nan 0.000 0.448 156 A N -0.657 122.177 122.820 0.023 0.000 1.933 156 A HA 0.031 4.359 4.320 0.014 0.000 0.218 156 A C 2.210 179.789 177.584 -0.008 0.000 1.175 156 A CA 1.685 53.722 52.037 0.001 0.000 0.628 156 A CB -0.784 18.220 19.000 0.006 0.000 0.814 156 A HN 0.373 nan 8.150 nan 0.000 0.444 157 V N 0.161 120.076 119.914 0.002 0.000 2.295 157 V HA -0.271 3.857 4.120 0.014 0.000 0.246 157 V C 2.402 178.492 176.094 -0.006 0.000 1.049 157 V CA 2.303 64.603 62.300 0.000 0.000 1.024 157 V CB -0.859 30.969 31.823 0.007 0.000 0.648 157 V HN 0.650 nan 8.190 nan 0.000 0.447 158 E N 0.339 120.537 120.200 -0.003 0.000 2.110 158 E HA -0.195 4.164 4.350 0.014 0.000 0.193 158 E C 2.330 178.895 176.600 -0.059 0.000 0.988 158 E CA 1.259 57.650 56.400 -0.016 0.000 0.804 158 E CB -0.362 29.342 29.700 0.008 0.000 0.745 158 E HN 0.600 nan 8.360 nan 0.000 0.458 159 A N 1.632 124.403 122.820 -0.082 0.000 1.883 159 A HA -0.255 4.074 4.320 0.014 0.000 0.217 159 A C 2.398 179.940 177.584 -0.069 0.000 1.186 159 A CA 2.258 54.231 52.037 -0.106 0.000 0.624 159 A CB -0.775 18.161 19.000 -0.107 0.000 0.822 159 A HN 0.355 nan 8.150 nan 0.000 0.444 160 S N -0.063 115.611 115.700 -0.043 0.000 2.368 160 S HA -0.196 4.283 4.470 0.014 0.000 0.224 160 S C 1.996 176.580 174.600 -0.026 0.000 1.029 160 S CA 1.210 59.391 58.200 -0.030 0.000 0.988 160 S CB -0.500 62.690 63.200 -0.018 0.000 0.838 160 S HN 0.600 nan 8.310 nan 0.000 0.462 161 R N 1.004 121.490 120.500 -0.023 0.000 2.091 161 R HA -0.051 4.297 4.340 0.014 0.000 0.238 161 R C 2.591 178.875 176.300 -0.028 0.000 1.136 161 R CA 1.956 58.046 56.100 -0.017 0.000 0.959 161 R CB -1.112 29.182 30.300 -0.009 0.000 0.856 161 R HN 0.485 nan 8.270 nan 0.000 0.437 162 T N 1.395 115.922 114.554 -0.046 0.000 2.777 162 T HA -0.076 4.283 4.350 0.014 0.000 0.266 162 T C 1.877 176.545 174.700 -0.053 0.000 1.040 162 T CA 0.993 63.057 62.100 -0.059 0.000 1.141 162 T CB -0.141 68.671 68.868 -0.093 0.000 0.868 162 T HN 0.114 nan 8.240 nan 0.000 0.444 163 L N 0.705 121.896 121.223 -0.053 0.000 2.046 163 L HA -0.134 4.214 4.340 0.014 0.000 0.208 163 L C 2.937 179.792 176.870 -0.025 0.000 1.077 163 L CA 1.205 56.019 54.840 -0.044 0.000 0.747 163 L CB -1.005 41.029 42.059 -0.042 0.000 0.896 163 L HN 0.293 nan 8.230 nan 0.000 0.432 164 T N -0.596 113.947 114.554 -0.019 0.000 2.652 164 T HA -0.189 4.169 4.350 0.014 0.000 0.267 164 T C 1.987 176.687 174.700 0.000 0.000 1.039 164 T CA 1.557 63.653 62.100 -0.007 0.000 1.153 164 T CB -0.294 68.571 68.868 -0.004 0.000 0.863 164 T HN 0.057 nan 8.240 nan 0.000 0.428 165 V N 1.624 121.534 119.914 -0.005 0.000 2.287 165 V HA -0.168 3.960 4.120 0.014 0.000 0.248 165 V C 2.526 178.625 176.094 0.010 0.000 1.053 165 V CA 1.640 63.940 62.300 -0.000 0.000 1.027 165 V CB -0.735 31.082 31.823 -0.010 0.000 0.646 165 V HN 0.448 nan 8.190 nan 0.000 0.447 166 L N 0.024 121.244 121.223 -0.005 0.000 2.083 166 L HA -0.170 4.179 4.340 0.014 0.000 0.209 166 L C 2.477 179.359 176.870 0.019 0.000 1.083 166 L CA 1.432 56.269 54.840 -0.005 0.000 0.752 166 L CB -0.778 41.253 42.059 -0.048 0.000 0.899 166 L HN 0.395 nan 8.230 nan 0.000 0.433 167 N N -0.126 118.584 118.700 0.017 0.000 2.084 167 N HA -0.141 4.608 4.740 0.014 0.000 0.190 167 N C 1.915 177.455 175.510 0.050 0.000 1.030 167 N CA 1.219 54.287 53.050 0.029 0.000 0.849 167 N CB -0.549 37.947 38.487 0.015 0.000 1.012 167 N HN 0.078 nan 8.380 nan 0.000 0.423 168 V N 1.984 121.933 119.914 0.059 0.000 2.255 168 V HA -0.196 3.932 4.120 0.014 0.000 0.247 168 V C 2.313 178.526 176.094 0.198 0.000 1.051 168 V CA 1.160 63.527 62.300 0.111 0.000 1.018 168 V CB -0.396 31.492 31.823 0.108 0.000 0.641 168 V HN 0.235 nan 8.190 nan 0.000 0.445 169 I N 0.164 120.811 120.570 0.129 0.000 2.286 169 I HA -0.198 3.980 4.170 0.014 0.000 0.248 169 I C 2.612 178.760 176.117 0.050 0.000 1.115 169 I CA 1.576 62.936 61.300 0.100 0.000 1.392 169 I CB -1.305 36.709 38.000 0.023 0.000 1.065 169 I HN 0.308 nan 8.210 nan 0.000 0.418 170 S N 0.662 116.396 115.700 0.057 0.000 2.387 170 S HA -0.226 4.253 4.470 0.014 0.000 0.230 170 S C 2.054 176.682 174.600 0.047 0.000 1.035 170 S CA 1.456 59.711 58.200 0.091 0.000 1.014 170 S CB -0.227 63.081 63.200 0.180 0.000 0.836 170 S HN 0.450 nan 8.310 nan 0.000 0.466 171 R N -0.539 119.987 120.500 0.045 0.000 2.075 171 R HA -0.062 4.287 4.340 0.014 0.000 0.232 171 R C 2.104 178.345 176.300 -0.098 0.000 1.126 171 R CA 1.474 57.555 56.100 -0.031 0.000 0.963 171 R CB -0.321 29.911 30.300 -0.113 0.000 0.858 171 R HN 0.439 nan 8.270 nan 0.000 0.435 172 W N 1.028 122.235 121.300 -0.154 0.000 2.358 172 W HA -0.079 4.589 4.660 0.014 0.000 0.303 172 W C 1.886 178.286 176.519 -0.198 0.000 1.208 172 W CA 0.873 58.101 57.345 -0.195 0.000 1.274 172 W CB -0.238 29.085 29.460 -0.227 0.000 1.138 172 W HN 0.011 nan 8.180 nan 0.000 0.515 173 L N -0.476 120.640 121.223 -0.178 0.000 2.109 173 L HA -0.147 4.201 4.340 0.014 0.000 0.207 173 L C 2.356 178.962 176.870 -0.439 0.000 1.086 173 L CA 1.283 55.761 54.840 -0.603 0.000 0.760 173 L CB -0.819 40.272 42.059 -1.613 0.000 0.910 173 L HN -0.071 nan 8.230 nan 0.000 0.437 174 E N 0.090 120.187 120.200 -0.171 0.000 2.051 174 E HA -0.268 4.090 4.350 0.014 0.000 0.192 174 E C 2.090 178.765 176.600 0.126 0.000 0.991 174 E CA 1.488 57.996 56.400 0.180 0.000 0.799 174 E CB -0.365 29.475 29.700 0.232 0.000 0.748 174 E HN 0.397 nan 8.360 nan 0.000 0.449 175 Y N 0.668 120.937 120.300 -0.052 0.000 2.224 175 Y HA -0.044 4.515 4.550 0.014 0.000 0.289 175 Y C 0.353 176.243 175.900 -0.018 0.000 1.146 175 Y CA 1.369 59.429 58.100 -0.065 0.000 1.182 175 Y CB 0.320 38.673 38.460 -0.179 0.000 0.983 175 Y HN -0.015 nan 8.280 nan 0.000 0.524 176 N N 2.187 121.025 118.700 0.230 0.000 3.091 176 N HA 0.081 4.830 4.740 0.014 0.000 0.255 176 N C -1.195 174.387 175.510 0.120 0.000 1.204 176 N CA -0.054 53.109 53.050 0.188 0.000 0.990 176 N CB 0.500 39.127 38.487 0.233 0.000 1.260 176 N HN 0.479 nan 8.380 nan 0.000 0.502 177 Q N -0.465 119.394 119.800 0.097 0.000 2.286 177 Q HA 0.111 4.459 4.340 0.014 0.000 0.290 177 Q C 1.069 177.139 176.000 0.117 0.000 1.049 177 Q CA 0.682 56.555 55.803 0.116 0.000 0.923 177 Q CB 0.439 29.230 28.738 0.088 0.000 1.183 177 Q HN 0.736 nan 8.270 nan 0.000 0.383 178 G N 1.491 110.380 108.800 0.148 0.000 2.184 178 G HA2 -0.360 3.609 3.960 0.014 0.000 0.264 178 G HA3 -0.360 3.609 3.960 0.014 0.000 0.264 178 G C 0.427 175.395 174.900 0.114 0.000 0.975 178 G CA 0.062 45.238 45.100 0.127 0.000 0.642 178 G HN 0.925 nan 8.290 nan 0.000 0.536 179 C N 0.666 120.048 119.300 0.137 0.000 2.727 179 C HA 0.704 5.173 4.460 0.014 0.000 0.401 179 C C 1.574 176.635 174.990 0.118 0.000 1.294 179 C CA -0.358 58.735 59.018 0.125 0.000 2.134 179 C CB 0.325 28.152 27.740 0.145 0.000 2.724 179 C HN 1.431 nan 8.230 nan 0.000 0.677 180 G N 1.367 110.185 108.800 0.031 0.000 2.503 180 G HA2 0.601 4.569 3.960 0.014 0.000 0.257 180 G HA3 0.601 4.569 3.960 0.014 0.000 0.257 180 G C -0.888 174.007 174.900 -0.007 0.000 1.214 180 G CA -0.273 44.768 45.100 -0.099 0.000 0.839 180 G HN 1.310 nan 8.290 nan 0.000 0.559 181 F N -1.316 118.574 119.950 -0.100 0.000 2.668 181 F HA 0.671 5.206 4.527 0.013 0.000 0.309 181 F C -0.998 174.744 175.800 -0.096 0.000 1.117 181 F CA -2.220 55.717 58.000 -0.104 0.000 0.951 181 F CB 1.185 40.101 39.000 -0.140 0.000 1.323 181 F HN 0.613 nan 8.300 nan 0.000 0.451 182 C N 3.133 122.589 119.300 0.259 0.000 2.833 182 C HA 0.813 5.282 4.460 0.014 0.000 0.383 182 C C -1.873 173.398 174.990 0.469 0.000 1.058 182 C CA -0.358 58.817 59.018 0.260 0.000 1.259 182 C CB 0.316 28.078 27.740 0.037 0.000 1.726 182 C HN 0.890 nan 8.230 nan 0.000 0.484 183 V N 6.383 126.614 119.914 0.530 0.000 2.525 183 V HA 0.442 4.570 4.120 0.014 0.000 0.299 183 V C 0.036 176.357 176.094 0.379 0.000 1.034 183 V CA -0.646 61.918 62.300 0.440 0.000 0.863 183 V CB 1.817 33.850 31.823 0.350 0.000 0.999 183 V HN 0.842 nan 8.190 nan 0.000 0.423 184 K N 3.239 123.777 120.400 0.229 0.000 2.448 184 K HA 0.365 4.693 4.320 0.014 0.000 0.278 184 K C -0.888 175.623 176.600 -0.148 0.000 1.009 184 K CA -0.067 56.087 56.287 -0.221 0.000 0.995 184 K CB 0.901 33.299 32.500 -0.170 0.000 0.917 184 K HN 0.499 nan 8.250 nan 0.000 0.481 185 V N 7.464 127.234 119.914 -0.241 0.000 2.284 185 V HA 0.032 4.161 4.120 0.014 0.000 0.274 185 V C 0.873 176.879 176.094 -0.145 0.000 1.023 185 V CA -0.562 61.660 62.300 -0.130 0.000 0.808 185 V CB 0.818 32.597 31.823 -0.075 0.000 1.035 185 V HN 0.832 nan 8.190 nan 0.000 0.445 186 L N 3.874 125.029 121.223 -0.114 0.000 2.017 186 L HA 0.127 4.476 4.340 0.014 0.000 0.208 186 L C 1.150 177.988 176.870 -0.054 0.000 1.073 186 L CA 1.944 56.742 54.840 -0.070 0.000 0.745 186 L CB -0.086 41.950 42.059 -0.038 0.000 0.894 186 L HN 0.664 nan 8.230 nan 0.000 0.432 187 N N -0.176 118.442 118.700 -0.137 0.000 2.626 187 N HA 0.273 5.021 4.740 0.014 0.000 0.242 187 N C -2.275 173.012 175.510 -0.371 0.000 1.005 187 N CA -2.241 50.617 53.050 -0.319 0.000 0.905 187 N CB 1.251 39.509 38.487 -0.381 0.000 1.128 187 N HN 0.138 nan 8.380 nan 0.000 0.512 188 P HA 0.055 nan 4.420 nan 0.000 0.261 188 P C 0.416 177.601 177.300 -0.191 0.000 1.268 188 P CA 0.308 63.295 63.100 -0.188 0.000 0.833 188 P CB -0.092 31.579 31.700 -0.049 0.000 1.231 189 Y N -1.386 118.770 120.300 -0.241 0.000 2.510 189 Y HA 0.329 4.888 4.550 0.014 0.000 0.273 189 Y C 1.162 177.000 175.900 -0.104 0.000 1.119 189 Y CA -0.695 57.283 58.100 -0.204 0.000 1.286 189 Y CB -1.167 37.100 38.460 -0.323 0.000 1.061 189 Y HN -0.197 nan 8.280 nan 0.000 0.542 190 S N 1.029 116.501 115.700 -0.380 0.000 2.546 190 S HA -0.096 4.383 4.470 0.014 0.000 0.290 190 S C 1.663 176.214 174.600 -0.082 0.000 1.290 190 S CA 0.007 58.094 58.200 -0.187 0.000 1.069 190 S CB 0.593 63.645 63.200 -0.246 0.000 0.846 190 S HN 0.674 nan 8.310 nan 0.000 0.495 191 C N 4.556 123.842 119.300 -0.024 0.000 2.401 191 C HA -0.119 4.349 4.460 0.014 0.000 0.276 191 C C 2.056 177.025 174.990 -0.035 0.000 1.233 191 C CA 1.777 60.786 59.018 -0.015 0.000 1.753 191 C CB -1.560 26.182 27.740 0.002 0.000 2.029 191 C HN 0.980 nan 8.230 nan 0.000 0.478 192 D N 0.191 120.565 120.400 -0.044 0.000 2.144 192 D HA -0.087 4.561 4.640 0.014 0.000 0.199 192 D C 2.373 178.635 176.300 -0.065 0.000 0.984 192 D CA 1.496 55.467 54.000 -0.047 0.000 0.834 192 D CB -0.415 40.359 40.800 -0.044 0.000 0.955 192 D HN 0.459 nan 8.370 nan 0.000 0.465 193 V N 1.208 121.069 119.914 -0.088 0.000 2.307 193 V HA -0.198 3.931 4.120 0.014 0.000 0.245 193 V C 2.695 178.728 176.094 -0.101 0.000 1.045 193 V CA 1.040 63.276 62.300 -0.107 0.000 1.024 193 V CB -0.455 31.282 31.823 -0.145 0.000 0.651 193 V HN 0.173 nan 8.190 nan 0.000 0.449 194 L N -0.210 120.963 121.223 -0.084 0.000 2.079 194 L HA -0.247 4.102 4.340 0.014 0.000 0.210 194 L C 2.580 179.412 176.870 -0.062 0.000 1.081 194 L CA 1.996 56.797 54.840 -0.065 0.000 0.752 194 L CB -0.454 41.585 42.059 -0.034 0.000 0.896 194 L HN 0.437 nan 8.230 nan 0.000 0.433 195 E N -0.032 120.136 120.200 -0.054 0.000 2.051 195 E HA -0.237 4.121 4.350 0.014 0.000 0.192 195 E C 2.242 178.805 176.600 -0.063 0.000 0.991 195 E CA 1.192 57.564 56.400 -0.048 0.000 0.799 195 E CB -0.043 29.635 29.700 -0.037 0.000 0.748 195 E HN 0.446 nan 8.360 nan 0.000 0.449 196 A N 0.939 123.715 122.820 -0.073 0.000 1.883 196 A HA -0.200 4.129 4.320 0.014 0.000 0.217 196 A C 2.221 179.727 177.584 -0.130 0.000 1.186 196 A CA 1.384 53.371 52.037 -0.084 0.000 0.624 196 A CB -0.807 18.145 19.000 -0.081 0.000 0.822 196 A HN 0.333 nan 8.150 nan 0.000 0.444 197 L N -1.187 119.930 121.223 -0.177 0.000 2.083 197 L HA -0.207 4.141 4.340 0.014 0.000 0.209 197 L C 2.818 179.564 176.870 -0.206 0.000 1.083 197 L CA 1.044 55.708 54.840 -0.293 0.000 0.752 197 L CB -0.438 41.455 42.059 -0.278 0.000 0.899 197 L HN 0.348 nan 8.230 nan 0.000 0.433 198 M N -0.312 119.222 119.600 -0.110 0.000 2.117 198 M HA -0.220 4.269 4.480 0.014 0.000 0.262 198 M C 2.192 178.459 176.300 -0.056 0.000 1.065 198 M CA 1.712 56.978 55.300 -0.057 0.000 1.114 198 M CB -0.965 31.614 32.600 -0.035 0.000 1.361 198 M HN 0.154 nan 8.290 nan 0.000 0.408 199 K N -0.293 120.064 120.400 -0.073 0.000 2.026 199 K HA -0.098 4.230 4.320 0.014 0.000 0.208 199 K C 2.043 178.580 176.600 -0.104 0.000 1.048 199 K CA 1.397 57.637 56.287 -0.079 0.000 0.929 199 K CB -0.180 32.279 32.500 -0.068 0.000 0.713 199 K HN 0.302 nan 8.250 nan 0.000 0.439 200 M N 0.569 120.119 119.600 -0.083 0.000 2.117 200 M HA -0.211 4.278 4.480 0.014 0.000 0.262 200 M C 2.468 178.854 176.300 0.143 0.000 1.065 200 M CA 1.534 56.848 55.300 0.022 0.000 1.114 200 M CB -0.209 32.402 32.600 0.018 0.000 1.361 200 M HN 0.194 nan 8.290 nan 0.000 0.408 201 Q N 0.476 120.345 119.800 0.116 0.000 2.124 201 Q HA -0.165 4.183 4.340 0.014 0.000 0.202 201 Q C 2.060 178.144 176.000 0.140 0.000 0.977 201 Q CA 1.660 57.633 55.803 0.283 0.000 0.850 201 Q CB -0.053 28.824 28.738 0.232 0.000 0.901 201 Q HN 0.542 nan 8.270 nan 0.000 0.429 202 A N 1.066 123.897 122.820 0.018 0.000 1.908 202 A HA -0.199 4.129 4.320 0.014 0.000 0.218 202 A C 2.050 179.569 177.584 -0.108 0.000 1.181 202 A CA 1.543 53.561 52.037 -0.032 0.000 0.627 202 A CB -0.398 18.570 19.000 -0.054 0.000 0.818 202 A HN 0.362 nan 8.150 nan 0.000 0.445 203 R N -2.220 118.104 120.500 -0.294 0.000 2.075 203 R HA 0.044 4.393 4.340 0.014 0.000 0.226 203 R C 1.015 177.017 176.300 -0.496 0.000 1.114 203 R CA 1.452 57.183 56.100 -0.616 0.000 0.972 203 R CB -0.168 29.358 30.300 -1.291 0.000 0.869 203 R HN 0.580 nan 8.270 nan 0.000 0.437 204 F N -0.931 119.118 119.950 0.165 0.000 2.746 204 F HA 0.388 4.924 4.527 0.014 0.000 0.313 204 F C 1.273 177.254 175.800 0.302 0.000 1.095 204 F CA 0.238 58.368 58.000 0.217 0.000 1.224 204 F CB 0.394 39.489 39.000 0.157 0.000 1.060 204 F HN 0.173 nan 8.300 nan 0.000 0.584 205 G N 0.413 109.450 108.800 0.395 0.000 2.542 205 G HA2 0.304 4.272 3.960 0.014 0.000 0.235 205 G HA3 0.304 4.272 3.960 0.014 0.000 0.235 205 G C 0.458 175.605 174.900 0.412 0.000 1.286 205 G CA -0.313 44.975 45.100 0.315 0.000 0.904 205 G HN 1.301 nan 8.290 nan 0.000 0.577 206 G N -1.935 107.004 108.800 0.231 0.000 2.593 206 G HA2 0.533 4.501 3.960 0.014 0.000 0.237 206 G HA3 0.533 4.501 3.960 0.014 0.000 0.237 206 G C 1.124 176.184 174.900 0.267 0.000 1.312 206 G CA 0.889 46.073 45.100 0.140 0.000 0.896 206 G HN 3.035 nan 8.290 nan 0.000 0.574 207 G N -2.298 106.686 108.800 0.306 0.000 2.550 207 G HA2 0.696 4.665 3.960 0.014 0.000 0.293 207 G HA3 0.696 4.665 3.960 0.014 0.000 0.293 207 G C -1.974 173.175 174.900 0.414 0.000 1.402 207 G CA 0.176 45.472 45.100 0.327 0.000 0.784 207 G HN 1.756 nan 8.290 nan 0.000 0.482 208 L N 0.954 122.366 121.223 0.315 0.000 2.372 208 L HA 0.804 5.153 4.340 0.014 0.000 0.274 208 L C -0.236 176.775 176.870 0.234 0.000 0.988 208 L CA -0.797 54.228 54.840 0.309 0.000 0.833 208 L CB 1.319 43.520 42.059 0.237 0.000 1.236 208 L HN 0.699 nan 8.230 nan 0.000 0.410 209 I N 0.994 121.721 120.570 0.262 0.000 2.846 209 I HA 0.739 4.918 4.170 0.014 0.000 0.307 209 I C -0.795 175.468 176.117 0.243 0.000 1.053 209 I CA -1.095 60.350 61.300 0.243 0.000 1.050 209 I CB 1.942 40.103 38.000 0.269 0.000 1.239 209 I HN 0.631 nan 8.210 nan 0.000 0.439 210 R N 3.792 124.393 120.500 0.169 0.000 2.294 210 R HA 0.595 4.943 4.340 0.014 0.000 0.319 210 R C -1.622 174.634 176.300 -0.073 0.000 0.984 210 R CA -0.545 55.600 56.100 0.075 0.000 0.861 210 R CB 1.411 31.711 30.300 0.001 0.000 1.104 210 R HN 0.626 nan 8.270 nan 0.000 0.451 211 V N 8.200 128.030 119.914 -0.140 0.000 2.406 211 V HA 0.291 4.419 4.120 0.014 0.000 0.272 211 V C -1.447 174.303 176.094 -0.574 0.000 1.043 211 V CA -1.424 60.517 62.300 -0.598 0.000 0.915 211 V CB 1.533 33.121 31.823 -0.391 0.000 0.988 211 V HN 0.860 nan 8.190 nan 0.000 0.466 212 P HA -0.019 nan 4.420 nan 0.000 0.234 212 P C 1.120 178.221 177.300 -0.332 0.000 1.167 212 P CA 0.439 63.273 63.100 -0.443 0.000 0.763 212 P CB 0.350 31.825 31.700 -0.374 0.000 0.835 213 L N -0.960 120.028 121.223 -0.392 0.000 2.418 213 L HA 0.064 4.413 4.340 0.014 0.000 0.218 213 L C 1.172 177.965 176.870 -0.128 0.000 1.125 213 L CA 0.858 55.569 54.840 -0.214 0.000 0.835 213 L CB -1.010 40.936 42.059 -0.189 0.000 0.953 213 L HN -0.204 nan 8.230 nan 0.000 0.454 214 S N 0.236 115.861 115.700 -0.126 0.000 2.549 214 S HA 0.185 4.664 4.470 0.014 0.000 0.283 214 S C 0.614 175.166 174.600 -0.080 0.000 1.320 214 S CA -0.330 57.843 58.200 -0.045 0.000 1.058 214 S CB 0.381 63.579 63.200 -0.005 0.000 0.882 214 S HN 0.185 nan 8.310 nan 0.000 0.498 215 R N 1.878 122.345 120.500 -0.053 0.000 2.679 215 R HA 0.150 4.499 4.340 0.014 0.000 0.269 215 R C 1.002 177.223 176.300 -0.132 0.000 1.076 215 R CA -0.531 55.504 56.100 -0.108 0.000 1.160 215 R CB 0.221 30.471 30.300 -0.084 0.000 1.054 215 R HN 0.565 nan 8.270 nan 0.000 0.507 216 N N 0.298 118.832 118.700 -0.276 0.000 2.453 216 N HA -0.111 4.637 4.740 0.014 0.000 0.183 216 N C 1.040 176.594 175.510 0.073 0.000 1.041 216 N CA 1.126 53.991 53.050 -0.309 0.000 0.900 216 N CB -0.007 37.925 38.487 -0.924 0.000 0.961 216 N HN 0.514 nan 8.380 nan 0.000 0.443 217 S N -1.333 114.385 115.700 0.029 0.000 2.607 217 S HA 0.020 4.499 4.470 0.014 0.000 0.224 217 S C 0.895 175.821 174.600 0.543 0.000 0.969 217 S CA -0.073 58.292 58.200 0.276 0.000 0.927 217 S CB 0.060 63.231 63.200 -0.048 0.000 0.772 217 S HN 0.169 nan 8.310 nan 0.000 0.533 218 T N 0.246 115.055 114.554 0.425 0.000 2.893 218 T HA 0.302 4.660 4.350 0.014 0.000 0.293 218 T C -0.478 174.283 174.700 0.102 0.000 1.027 218 T CA -0.689 61.642 62.100 0.385 0.000 0.988 218 T CB 1.316 70.315 68.868 0.219 0.000 1.043 218 T HN 0.250 nan 8.240 nan 0.000 0.461 219 H N 3.077 122.099 119.070 -0.081 0.000 2.538 219 H HA 0.223 4.787 4.556 0.013 0.000 0.286 219 H C 0.599 175.861 175.328 -0.110 0.000 1.035 219 H CA -0.057 55.793 56.048 -0.330 0.000 1.169 219 H CB 0.273 29.805 29.762 -0.383 0.000 1.417 219 H HN 0.774 nan 8.280 nan 0.000 0.567 220 E N 0.766 121.009 120.200 0.071 0.000 2.442 220 E HA 0.145 4.503 4.350 0.014 0.000 0.262 220 E C -0.484 176.097 176.600 -0.031 0.000 1.004 220 E CA 0.242 56.636 56.400 -0.011 0.000 0.928 220 E CB 1.064 30.734 29.700 -0.050 0.000 0.937 220 E HN 0.213 nan 8.360 nan 0.000 0.446 221 M N 1.712 121.243 119.600 -0.116 0.000 2.704 221 M HA 0.396 4.885 4.480 0.014 0.000 0.284 221 M C -1.509 174.651 176.300 -0.233 0.000 1.275 221 M CA -0.921 54.366 55.300 -0.022 0.000 0.811 221 M CB 2.178 34.834 32.600 0.092 0.000 1.741 221 M HN 0.498 nan 8.290 nan 0.000 0.458 222 Y N 0.374 120.792 120.300 0.197 0.000 2.350 222 Y HA 0.453 5.012 4.550 0.016 0.000 0.338 222 Y C -0.882 175.214 175.900 0.327 0.000 0.961 222 Y CA -0.563 57.690 58.100 0.256 0.000 1.100 222 Y CB 1.356 39.957 38.460 0.235 0.000 1.179 222 Y HN 0.400 nan 8.280 nan 0.000 0.454 223 F N 5.968 126.090 119.950 0.286 0.000 2.421 223 F HA 0.566 5.103 4.527 0.016 0.000 0.358 223 F C -0.498 175.573 175.800 0.451 0.000 1.115 223 F CA -1.213 56.978 58.000 0.318 0.000 1.160 223 F CB 0.017 39.166 39.000 0.249 0.000 1.123 223 F HN 0.199 nan 8.300 nan 0.000 0.508 224 V N 2.895 122.834 119.914 0.042 0.000 2.962 224 V HA 0.533 4.662 4.120 0.014 0.000 0.313 224 V C 0.364 176.050 176.094 -0.679 0.000 1.099 224 V CA -0.106 62.050 62.300 -0.239 0.000 0.971 224 V CB 1.207 32.986 31.823 -0.073 0.000 1.028 224 V HN 0.727 nan 8.190 nan 0.000 0.430 225 S N 1.477 116.455 115.700 -1.204 0.000 2.470 225 S HA 0.122 4.600 4.470 0.014 0.000 0.225 225 S C 1.548 175.857 174.600 -0.486 0.000 1.006 225 S CA 0.845 58.310 58.200 -1.224 0.000 0.934 225 S CB -0.088 62.233 63.200 -1.466 0.000 0.778 225 S HN 1.526 nan 8.310 nan 0.000 0.517 226 G N 0.586 109.181 108.800 -0.341 0.000 2.838 226 G HA2 0.428 4.396 3.960 0.014 0.000 0.210 226 G HA3 0.428 4.396 3.960 0.014 0.000 0.210 226 G C 0.291 175.119 174.900 -0.120 0.000 1.153 226 G CA -0.192 44.789 45.100 -0.198 0.000 0.778 226 G HN 0.498 nan 8.290 nan 0.000 0.539 227 I N 0.634 121.148 120.570 -0.095 0.000 2.436 227 I HA 0.334 4.512 4.170 0.014 0.000 0.289 227 I C -0.829 175.296 176.117 0.013 0.000 1.010 227 I CA -0.758 60.524 61.300 -0.029 0.000 1.098 227 I CB 2.444 40.442 38.000 -0.004 0.000 1.266 227 I HN -0.178 nan 8.210 nan 0.000 0.434 228 K N 5.837 126.255 120.400 0.030 0.000 2.235 228 K HA 0.501 4.830 4.320 0.014 0.000 0.266 228 K C -0.812 175.833 176.600 0.075 0.000 0.980 228 K CA -0.730 55.598 56.287 0.067 0.000 0.849 228 K CB 1.202 33.737 32.500 0.058 0.000 1.098 228 K HN 0.635 nan 8.250 nan 0.000 0.445 229 N N 0.749 119.511 118.700 0.103 0.000 3.243 229 N HA 0.102 4.851 4.740 0.014 0.000 0.280 229 N C -1.473 174.094 175.510 0.096 0.000 1.545 229 N CA -0.979 52.126 53.050 0.092 0.000 0.854 229 N CB 0.581 39.124 38.487 0.093 0.000 1.612 229 N HN 0.299 nan 8.380 nan 0.000 0.577 230 N N 0.395 119.143 118.700 0.080 0.000 2.408 230 N HA 0.258 5.006 4.740 0.014 0.000 0.257 230 N C 0.649 176.207 175.510 0.080 0.000 1.064 230 N CA -0.238 52.855 53.050 0.072 0.000 0.952 230 N CB 0.411 38.931 38.487 0.056 0.000 1.093 230 N HN 0.622 nan 8.380 nan 0.000 0.490 231 I N 3.423 124.043 120.570 0.083 0.000 2.163 231 I HA -0.276 3.903 4.170 0.014 0.000 0.240 231 I C 2.204 178.360 176.117 0.065 0.000 1.081 231 I CA 1.129 62.480 61.300 0.085 0.000 1.353 231 I CB 0.009 38.053 38.000 0.073 0.000 1.054 231 I HN 0.580 nan 8.210 nan 0.000 0.407 232 M N 0.239 119.869 119.600 0.049 0.000 2.117 232 M HA -0.128 4.360 4.480 0.014 0.000 0.262 232 M C 2.380 178.711 176.300 0.052 0.000 1.065 232 M CA 2.001 57.327 55.300 0.044 0.000 1.114 232 M CB -0.983 31.636 32.600 0.032 0.000 1.361 232 M HN 0.367 nan 8.290 nan 0.000 0.408 233 G N 0.376 109.207 108.800 0.052 0.000 2.418 233 G HA2 -0.263 3.706 3.960 0.014 0.000 0.217 233 G HA3 -0.263 3.706 3.960 0.014 0.000 0.217 233 G C 1.330 176.266 174.900 0.060 0.000 1.158 233 G CA 1.323 46.454 45.100 0.051 0.000 0.771 233 G HN 0.382 nan 8.290 nan 0.000 0.545 234 N N -0.030 118.713 118.700 0.071 0.000 2.270 234 N HA -0.061 4.688 4.740 0.014 0.000 0.181 234 N C 2.225 177.789 175.510 0.090 0.000 1.016 234 N CA 0.870 53.968 53.050 0.079 0.000 0.870 234 N CB -0.132 38.412 38.487 0.095 0.000 0.979 234 N HN 0.148 nan 8.380 nan 0.000 0.431 235 V N -0.060 119.914 119.914 0.099 0.000 2.295 235 V HA -0.209 3.919 4.120 0.014 0.000 0.246 235 V C 2.091 178.272 176.094 0.145 0.000 1.049 235 V CA 2.065 64.448 62.300 0.138 0.000 1.024 235 V CB -0.984 30.899 31.823 0.101 0.000 0.648 235 V HN 0.387 nan 8.190 nan 0.000 0.447 236 T N 0.372 114.981 114.554 0.091 0.000 2.746 236 T HA -0.146 4.212 4.350 0.014 0.000 0.267 236 T C 2.079 176.813 174.700 0.056 0.000 1.039 236 T CA 1.519 63.662 62.100 0.072 0.000 1.142 236 T CB -0.458 68.442 68.868 0.053 0.000 0.866 236 T HN 0.565 nan 8.240 nan 0.000 0.444 237 A N 1.111 123.959 122.820 0.048 0.000 1.908 237 A HA -0.097 4.231 4.320 0.014 0.000 0.218 237 A C 2.592 180.175 177.584 -0.002 0.000 1.181 237 A CA 1.622 53.676 52.037 0.028 0.000 0.627 237 A CB -1.108 17.912 19.000 0.032 0.000 0.818 237 A HN 0.364 nan 8.150 nan 0.000 0.445 238 V N -0.073 119.836 119.914 -0.008 0.000 2.295 238 V HA -0.236 3.893 4.120 0.014 0.000 0.246 238 V C 2.793 178.747 176.094 -0.232 0.000 1.049 238 V CA 2.308 64.527 62.300 -0.134 0.000 1.024 238 V CB -0.977 30.747 31.823 -0.165 0.000 0.648 238 V HN 0.581 nan 8.190 nan 0.000 0.447 239 S N -0.196 115.471 115.700 -0.054 0.000 2.359 239 S HA -0.268 4.210 4.470 0.014 0.000 0.223 239 S C 2.067 176.648 174.600 -0.032 0.000 1.039 239 S CA 1.819 60.017 58.200 -0.004 0.000 1.042 239 S CB -0.409 62.862 63.200 0.119 0.000 0.915 239 S HN 0.530 nan 8.310 nan 0.000 0.439 240 R N 0.895 121.395 120.500 0.000 0.000 2.083 240 R HA -0.175 4.173 4.340 0.014 0.000 0.237 240 R C 2.693 179.002 176.300 0.016 0.000 1.137 240 R CA 1.624 57.734 56.100 0.017 0.000 0.951 240 R CB -0.433 29.880 30.300 0.021 0.000 0.851 240 R HN 0.549 nan 8.270 nan 0.000 0.434 241 Q N 0.965 120.755 119.800 -0.016 0.000 2.050 241 Q HA -0.135 4.214 4.340 0.014 0.000 0.202 241 Q C 2.162 178.178 176.000 0.028 0.000 0.980 241 Q CA 1.262 57.065 55.803 0.000 0.000 0.840 241 Q CB 0.018 28.734 28.738 -0.037 0.000 0.898 241 Q HN 0.359 nan 8.270 nan 0.000 0.424 242 L N 0.376 121.570 121.223 -0.049 0.000 2.093 242 L HA -0.177 4.172 4.340 0.014 0.000 0.208 242 L C 2.439 179.476 176.870 0.277 0.000 1.085 242 L CA 0.658 55.527 54.840 0.049 0.000 0.755 242 L CB -0.351 41.507 42.059 -0.336 0.000 0.904 242 L HN 0.319 nan 8.230 nan 0.000 0.435 243 L N -0.094 121.236 121.223 0.180 0.000 2.056 243 L HA -0.226 4.123 4.340 0.014 0.000 0.207 243 L C 2.722 179.671 176.870 0.132 0.000 1.078 243 L CA 1.303 56.248 54.840 0.174 0.000 0.749 243 L CB -0.451 41.680 42.059 0.120 0.000 0.901 243 L HN 0.234 nan 8.230 nan 0.000 0.433 244 K N 0.403 120.874 120.400 0.119 0.000 2.063 244 K HA -0.197 4.131 4.320 0.014 0.000 0.208 244 K C 2.255 178.954 176.600 0.165 0.000 1.048 244 K CA 1.427 57.784 56.287 0.116 0.000 0.928 244 K CB -0.002 32.557 32.500 0.098 0.000 0.713 244 K HN 0.177 nan 8.250 nan 0.000 0.442 245 R N -0.096 120.541 120.500 0.227 0.000 2.193 245 R HA -0.043 4.306 4.340 0.014 0.000 0.229 245 R C 2.247 178.730 176.300 0.305 0.000 1.110 245 R CA 1.278 57.545 56.100 0.279 0.000 0.988 245 R CB -0.132 30.318 30.300 0.250 0.000 0.871 245 R HN 0.321 nan 8.270 nan 0.000 0.458 246 M N 0.330 120.080 119.600 0.250 0.000 2.296 246 M HA -0.133 4.355 4.480 0.014 0.000 0.265 246 M C 0.664 176.961 176.300 -0.005 0.000 1.064 246 M CA 1.581 56.864 55.300 -0.030 0.000 1.109 246 M CB 0.168 32.621 32.600 -0.245 0.000 1.396 246 M HN 0.108 nan 8.290 nan 0.000 0.430 247 E N -0.526 119.702 120.200 0.047 0.000 2.499 247 E HA 0.183 4.542 4.350 0.014 0.000 0.199 247 E C -0.346 176.294 176.600 0.065 0.000 1.016 247 E CA -0.058 56.365 56.400 0.037 0.000 0.933 247 E CB 0.271 29.990 29.700 0.031 0.000 1.050 247 E HN 0.417 nan 8.360 nan 0.000 0.462 248 E N 0.691 120.946 120.200 0.092 0.000 2.281 248 E HA 0.319 4.677 4.350 0.014 0.000 0.262 248 E C -0.422 176.214 176.600 0.061 0.000 0.933 248 E CA -0.994 55.480 56.400 0.123 0.000 0.809 248 E CB 1.351 31.205 29.700 0.257 0.000 1.242 248 E HN -0.069 nan 8.360 nan 0.000 0.418 249 Q N 0.181 120.032 119.800 0.085 0.000 2.301 249 Q HA 0.714 5.063 4.340 0.014 0.000 0.267 249 Q C -0.294 175.725 176.000 0.032 0.000 1.035 249 Q CA -0.581 55.239 55.803 0.028 0.000 0.856 249 Q CB 2.099 30.866 28.738 0.047 0.000 1.337 249 Q HN 0.791 nan 8.270 nan 0.000 0.450 250 G N -0.460 108.299 108.800 -0.067 0.000 2.353 250 G HA2 0.372 4.341 3.960 0.014 0.000 0.308 250 G HA3 0.372 4.341 3.960 0.014 0.000 0.308 250 G C -0.949 173.847 174.900 -0.173 0.000 1.418 250 G CA -0.357 44.723 45.100 -0.033 0.000 0.966 250 G HN 0.695 nan 8.290 nan 0.000 0.638 251 G N -1.100 107.669 108.800 -0.051 0.000 2.705 251 G HA2 0.756 4.725 3.960 0.014 0.000 0.299 251 G HA3 0.756 4.725 3.960 0.014 0.000 0.299 251 G C 0.183 175.054 174.900 -0.048 0.000 1.315 251 G CA 0.141 45.203 45.100 -0.065 0.000 1.045 251 G HN 1.054 nan 8.290 nan 0.000 0.517 252 E N -0.726 119.449 120.200 -0.041 0.000 2.391 252 E HA 0.299 4.658 4.350 0.014 0.000 0.255 252 E C -0.691 175.930 176.600 0.034 0.000 1.187 252 E CA -0.304 56.087 56.400 -0.016 0.000 0.941 252 E CB 0.939 30.620 29.700 -0.032 0.000 1.010 252 E HN 0.279 nan 8.360 nan 0.000 0.458 253 R N 1.114 121.636 120.500 0.037 0.000 2.287 253 R HA 0.282 4.630 4.340 0.014 0.000 0.316 253 R C -0.976 175.338 176.300 0.024 0.000 1.050 253 R CA -0.616 55.508 56.100 0.041 0.000 0.983 253 R CB 1.381 31.710 30.300 0.048 0.000 1.140 253 R HN 0.320 nan 8.270 nan 0.000 0.528 254 V N 4.263 124.190 119.914 0.022 0.000 2.555 254 V HA 0.209 4.337 4.120 0.014 0.000 0.286 254 V C 0.606 176.715 176.094 0.025 0.000 1.044 254 V CA -0.391 61.921 62.300 0.020 0.000 1.026 254 V CB 1.189 33.022 31.823 0.017 0.000 0.981 254 V HN 0.497 nan 8.190 nan 0.000 0.480 255 V N 3.240 123.171 119.914 0.029 0.000 3.040 255 V HA 0.747 4.876 4.120 0.014 0.000 0.312 255 V C -2.798 173.319 176.094 0.038 0.000 1.115 255 V CA -2.804 59.516 62.300 0.034 0.000 0.998 255 V CB 2.013 33.861 31.823 0.043 0.000 1.042 255 V HN 0.641 nan 8.190 nan 0.000 0.433 256 P HA 0.200 nan 4.420 nan 0.000 0.268 256 P C -0.668 176.666 177.300 0.056 0.000 1.205 256 P CA 0.339 63.461 63.100 0.036 0.000 0.771 256 P CB 0.381 32.090 31.700 0.014 0.000 0.858 257 D N 0.936 121.383 120.400 0.079 0.000 2.360 257 D HA 0.005 4.654 4.640 0.014 0.000 0.242 257 D C -0.689 175.679 176.300 0.114 0.000 1.184 257 D CA -0.267 53.806 54.000 0.122 0.000 0.930 257 D CB 0.149 41.043 40.800 0.157 0.000 1.161 257 D HN 0.251 nan 8.370 nan 0.000 0.447 258 Y N 1.382 121.705 120.300 0.037 0.000 2.526 258 Y HA 0.100 4.658 4.550 0.014 0.000 0.330 258 Y C 0.297 176.178 175.900 -0.032 0.000 1.156 258 Y CA 0.300 58.380 58.100 -0.034 0.000 1.419 258 Y CB 0.433 38.843 38.460 -0.083 0.000 1.250 258 Y HN 0.177 nan 8.280 nan 0.000 0.540 259 K N 6.558 126.621 120.400 -0.561 0.000 2.274 259 K HA 0.394 4.723 4.320 0.014 0.000 0.262 259 K C -1.824 174.550 176.600 -0.376 0.000 0.961 259 K CA -0.478 55.643 56.287 -0.277 0.000 0.833 259 K CB 0.624 32.996 32.500 -0.214 0.000 1.102 259 K HN 0.557 nan 8.250 nan 0.000 0.436 260 F N 1.570 121.533 119.950 0.021 0.000 2.399 260 F HA 0.262 4.797 4.527 0.014 0.000 0.328 260 F C 1.010 176.820 175.800 0.017 0.000 1.084 260 F CA -0.255 57.820 58.000 0.125 0.000 1.053 260 F CB 1.716 40.853 39.000 0.229 0.000 1.209 260 F HN 0.641 nan 8.300 nan 0.000 0.502 261 S N -0.323 115.510 115.700 0.223 0.000 2.640 261 S HA 0.645 5.123 4.470 0.014 0.000 0.262 261 S C -0.140 174.609 174.600 0.248 0.000 1.232 261 S CA -0.451 57.815 58.200 0.110 0.000 0.988 261 S CB 1.102 64.238 63.200 -0.107 0.000 1.034 261 S HN 0.723 nan 8.310 nan 0.000 0.569 262 T N -3.625 111.048 114.554 0.197 0.000 2.926 262 T HA 0.828 5.187 4.350 0.014 0.000 0.289 262 T C 0.249 175.170 174.700 0.368 0.000 1.054 262 T CA -0.233 62.019 62.100 0.253 0.000 1.015 262 T CB 0.964 69.908 68.868 0.126 0.000 1.167 262 T HN 2.164 nan 8.240 nan 0.000 0.526 263 G N 0.774 109.832 108.800 0.430 0.000 2.440 263 G HA2 0.353 4.322 3.960 0.014 0.000 0.684 263 G HA3 0.353 4.322 3.960 0.014 0.000 0.684 263 G C -0.270 174.877 174.900 0.411 0.000 1.309 263 G CA -0.343 45.025 45.100 0.446 0.000 0.931 263 G HN 1.632 nan 8.290 nan 0.000 0.612 264 T N -1.314 113.360 114.554 0.200 0.000 2.849 264 T HA 0.746 5.105 4.350 0.014 0.000 0.284 264 T C 0.457 175.031 174.700 -0.210 0.000 1.004 264 T CA -0.285 61.700 62.100 -0.192 0.000 1.021 264 T CB 1.533 70.271 68.868 -0.218 0.000 1.013 264 T HN 0.731 nan 8.240 nan 0.000 0.527 265 R N 0.549 120.811 120.500 -0.397 0.000 2.711 265 R HA 0.605 4.954 4.340 0.014 0.000 0.284 265 R C -0.098 176.065 176.300 -0.229 0.000 0.968 265 R CA -0.780 55.108 56.100 -0.354 0.000 0.924 265 R CB 2.038 32.012 30.300 -0.543 0.000 1.162 265 R HN 0.903 nan 8.270 nan 0.000 0.465 266 S N 0.000 115.621 115.700 -0.132 0.000 2.498 266 S HA 0.000 4.478 4.470 0.014 0.000 0.327 266 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 266 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 266 S HN 0.000 nan 8.310 nan 0.000 0.517