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 2zth_1_A DATA FIRST_RESID 3 DATA SEQUENCE DTKEQRILRY VQQNAKPGDP QSVLEAIDTY CTQXXXXXXV GDAKGQIMDA DATA SEQUENCE VIREYSPSLV LELGAYCGYS AVRMARLLQP GARLLTMEMN PDYAAITQQM DATA SEQUENCE LNFAGLQDKV TILNGASQDL IPQLKKKYDV DTLDMVFLDH WKDRYLPDTL DATA SEQUENCE LLEKCGLLRK GTVLLADNVI VPGTPDFLAY VRGSSSFECT HYSSYLEYMK DATA SEQUENCE VVDGLEKAIY QG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.328 176.300 0.047 0.000 2.045 3 D CA 0.000 54.023 54.000 0.037 0.000 0.868 3 D CB 0.000 40.818 40.800 0.030 0.000 0.688 4 T N -0.715 113.872 114.554 0.054 0.000 2.916 4 T HA 0.442 4.809 4.350 0.027 0.000 0.292 4 T C 0.984 175.734 174.700 0.084 0.000 1.055 4 T CA -0.080 62.063 62.100 0.072 0.000 1.009 4 T CB 2.838 71.758 68.868 0.086 0.000 1.118 4 T HN 0.106 nan 8.240 nan 0.000 0.497 5 K N 0.468 120.932 120.400 0.106 0.000 2.089 5 K HA -0.232 4.105 4.320 0.027 0.000 0.210 5 K C 1.606 178.258 176.600 0.087 0.000 1.048 5 K CA 2.336 58.699 56.287 0.128 0.000 0.926 5 K CB -0.140 32.449 32.500 0.148 0.000 0.714 5 K HN 0.719 nan 8.250 nan 0.000 0.448 6 E N 0.234 120.465 120.200 0.050 0.000 2.086 6 E HA -0.100 4.266 4.350 0.027 0.000 0.190 6 E C 2.097 178.659 176.600 -0.063 0.000 0.975 6 E CA 1.046 57.404 56.400 -0.070 0.000 0.813 6 E CB -0.049 29.610 29.700 -0.068 0.000 0.768 6 E HN 0.350 nan 8.360 nan 0.000 0.457 7 Q N 0.401 120.198 119.800 -0.005 0.000 2.135 7 Q HA -0.174 4.183 4.340 0.027 0.000 0.204 7 Q C 1.998 177.966 176.000 -0.053 0.000 0.981 7 Q CA 1.878 57.670 55.803 -0.017 0.000 0.856 7 Q CB -0.221 28.524 28.738 0.013 0.000 0.902 7 Q HN 0.267 nan 8.270 nan 0.000 0.425 8 R N -0.453 120.020 120.500 -0.046 0.000 2.312 8 R HA 0.157 4.513 4.340 0.027 0.000 0.205 8 R C 1.662 177.788 176.300 -0.290 0.000 0.904 8 R CA 0.186 56.238 56.100 -0.079 0.000 1.052 8 R CB -0.024 30.293 30.300 0.029 0.000 1.014 8 R HN 0.151 nan 8.270 nan 0.000 0.503 9 I N 0.961 121.342 120.570 -0.315 0.000 2.315 9 I HA -0.218 3.968 4.170 0.027 0.000 0.248 9 I C 2.040 177.956 176.117 -0.334 0.000 1.117 9 I CA 0.833 61.835 61.300 -0.496 0.000 1.404 9 I CB -0.066 37.791 38.000 -0.239 0.000 1.071 9 I HN 0.227 nan 8.210 nan 0.000 0.419 10 L N 0.900 121.980 121.223 -0.238 0.000 2.072 10 L HA -0.134 4.223 4.340 0.027 0.000 0.205 10 L C 2.587 179.312 176.870 -0.241 0.000 1.079 10 L CA 1.683 56.389 54.840 -0.222 0.000 0.752 10 L CB -0.741 41.220 42.059 -0.162 0.000 0.906 10 L HN 0.055 nan 8.230 nan 0.000 0.436 11 R N -1.837 118.554 120.500 -0.181 0.000 2.105 11 R HA -0.261 4.096 4.340 0.027 0.000 0.239 11 R C 2.356 178.557 176.300 -0.165 0.000 1.135 11 R CA 2.027 58.038 56.100 -0.148 0.000 0.967 11 R CB -0.551 29.702 30.300 -0.079 0.000 0.861 11 R HN 0.553 nan 8.270 nan 0.000 0.442 12 Y N 0.265 120.370 120.300 -0.325 0.000 2.153 12 Y HA -0.191 4.387 4.550 0.047 0.000 0.289 12 Y C 2.087 177.836 175.900 -0.252 0.000 1.127 12 Y CA 1.654 59.569 58.100 -0.308 0.000 1.131 12 Y CB -0.212 37.896 38.460 -0.587 0.000 0.995 12 Y HN -0.175 nan 8.280 nan 0.000 0.505 13 V N 0.833 120.573 119.914 -0.290 0.000 2.282 13 V HA -0.394 3.743 4.120 0.027 0.000 0.249 13 V C 2.180 177.940 176.094 -0.556 0.000 1.057 13 V CA 2.469 64.556 62.300 -0.356 0.000 1.032 13 V CB -0.803 30.840 31.823 -0.301 0.000 0.645 13 V HN 0.493 nan 8.190 nan 0.000 0.447 14 Q N -0.880 118.529 119.800 -0.651 0.000 2.167 14 Q HA -0.190 4.166 4.340 0.027 0.000 0.202 14 Q C 2.375 178.222 176.000 -0.254 0.000 0.970 14 Q CA 1.304 56.677 55.803 -0.717 0.000 0.855 14 Q CB -0.066 28.363 28.738 -0.516 0.000 0.911 14 Q HN 0.721 nan 8.270 nan 0.000 0.438 15 Q N -0.403 119.250 119.800 -0.245 0.000 2.163 15 Q HA 0.018 4.375 4.340 0.027 0.000 0.198 15 Q C 1.264 177.156 176.000 -0.180 0.000 0.954 15 Q CA 0.691 56.398 55.803 -0.160 0.000 0.851 15 Q CB 0.205 28.858 28.738 -0.142 0.000 0.928 15 Q HN 0.450 nan 8.270 nan 0.000 0.459 16 N N 0.139 118.638 118.700 -0.335 0.000 2.368 16 N HA 0.156 4.912 4.740 0.027 0.000 0.178 16 N C 0.221 175.639 175.510 -0.153 0.000 1.076 16 N CA 0.159 53.015 53.050 -0.323 0.000 0.889 16 N CB 0.798 38.873 38.487 -0.687 0.000 1.040 16 N HN 0.022 nan 8.380 nan 0.000 0.463 17 A N 1.540 124.313 122.820 -0.078 0.000 2.252 17 A HA 0.457 4.793 4.320 0.027 0.000 0.305 17 A C -0.101 177.600 177.584 0.195 0.000 1.097 17 A CA -0.398 51.690 52.037 0.085 0.000 0.849 17 A CB 0.713 19.797 19.000 0.141 0.000 1.142 17 A HN -0.080 nan 8.150 nan 0.000 0.499 18 K N 0.932 121.407 120.400 0.125 0.000 2.185 18 K HA 0.474 4.811 4.320 0.027 0.000 0.269 18 K C -3.006 173.525 176.600 -0.116 0.000 0.987 18 K CA -2.261 54.036 56.287 0.017 0.000 0.865 18 K CB 0.865 33.355 32.500 -0.016 0.000 1.090 18 K HN 0.289 nan 8.250 nan 0.000 0.450 19 P HA 0.079 nan 4.420 nan 0.000 0.272 19 P C 0.688 177.799 177.300 -0.316 0.000 1.223 19 P CA 0.260 62.961 63.100 -0.665 0.000 0.784 19 P CB 0.511 31.747 31.700 -0.773 0.000 0.923 20 G N 0.889 109.528 108.800 -0.268 0.000 2.180 20 G HA2 -0.239 3.737 3.960 0.027 0.000 0.263 20 G HA3 -0.239 3.737 3.960 0.027 0.000 0.263 20 G C -0.020 174.824 174.900 -0.093 0.000 0.989 20 G CA 0.319 45.333 45.100 -0.144 0.000 0.692 20 G HN 0.665 nan 8.290 nan 0.000 0.526 21 D N -0.229 120.123 120.400 -0.080 0.000 2.458 21 D HA 0.504 5.160 4.640 0.027 0.000 0.258 21 D C -0.769 175.525 176.300 -0.010 0.000 1.134 21 D CA -2.274 51.704 54.000 -0.038 0.000 0.915 21 D CB 1.146 41.929 40.800 -0.028 0.000 1.028 21 D HN 0.125 nan 8.370 nan 0.000 0.508 22 P HA -0.137 nan 4.420 nan 0.000 0.216 22 P C 1.393 178.679 177.300 -0.024 0.000 1.153 22 P CA 0.928 64.014 63.100 -0.024 0.000 0.848 22 P CB 0.477 32.148 31.700 -0.047 0.000 0.787 23 Q N 0.161 119.949 119.800 -0.021 0.000 2.062 23 Q HA -0.227 4.129 4.340 0.027 0.000 0.209 23 Q C 2.351 178.366 176.000 0.024 0.000 0.996 23 Q CA 2.878 58.678 55.803 -0.006 0.000 0.859 23 Q CB -0.937 27.800 28.738 -0.001 0.000 0.920 23 Q HN 0.263 nan 8.270 nan 0.000 0.415 24 S N -1.241 114.478 115.700 0.032 0.000 2.383 24 S HA -0.143 4.344 4.470 0.027 0.000 0.229 24 S C 1.983 176.630 174.600 0.078 0.000 1.030 24 S CA 1.396 59.628 58.200 0.054 0.000 1.002 24 S CB -0.685 62.544 63.200 0.048 0.000 0.829 24 S HN 0.242 nan 8.310 nan 0.000 0.467 25 V N 2.072 122.034 119.914 0.081 0.000 2.343 25 V HA -0.135 4.001 4.120 0.027 0.000 0.247 25 V C 2.599 178.741 176.094 0.081 0.000 1.051 25 V CA 1.923 64.277 62.300 0.091 0.000 1.036 25 V CB -0.863 31.024 31.823 0.106 0.000 0.654 25 V HN 0.478 nan 8.190 nan 0.000 0.451 26 L N 0.384 121.632 121.223 0.042 0.000 1.961 26 L HA -0.186 4.170 4.340 0.027 0.000 0.210 26 L C 2.775 179.793 176.870 0.246 0.000 1.072 26 L CA 2.173 57.058 54.840 0.075 0.000 0.749 26 L CB -0.934 41.081 42.059 -0.074 0.000 0.889 26 L HN 0.478 nan 8.230 nan 0.000 0.432 27 E N 0.782 121.087 120.200 0.175 0.000 2.333 27 E HA -0.205 4.162 4.350 0.027 0.000 0.198 27 E C 2.046 178.773 176.600 0.213 0.000 1.007 27 E CA 1.126 57.635 56.400 0.182 0.000 0.845 27 E CB -0.254 29.524 29.700 0.130 0.000 0.766 27 E HN 0.501 nan 8.360 nan 0.000 0.507 28 A N 2.293 125.239 122.820 0.209 0.000 1.858 28 A HA -0.129 4.208 4.320 0.027 0.000 0.216 28 A C 2.324 180.138 177.584 0.383 0.000 1.190 28 A CA 1.415 53.630 52.037 0.296 0.000 0.617 28 A CB -0.660 18.417 19.000 0.129 0.000 0.827 28 A HN 0.241 nan 8.150 nan 0.000 0.443 29 I N 0.550 121.287 120.570 0.278 0.000 2.286 29 I HA -0.189 3.998 4.170 0.027 0.000 0.248 29 I C 1.224 177.470 176.117 0.215 0.000 1.115 29 I CA 1.638 63.092 61.300 0.256 0.000 1.392 29 I CB -0.487 37.682 38.000 0.282 0.000 1.065 29 I HN 0.501 nan 8.210 nan 0.000 0.418 30 D N -1.223 119.296 120.400 0.199 0.000 2.525 30 D HA 0.030 4.686 4.640 0.027 0.000 0.229 30 D C 1.131 177.496 176.300 0.108 0.000 1.202 30 D CA 0.122 54.181 54.000 0.098 0.000 0.828 30 D CB 0.126 40.931 40.800 0.009 0.000 1.008 30 D HN 0.005 nan 8.370 nan 0.000 0.493 31 T N -1.073 113.571 114.554 0.151 0.000 3.071 31 T HA -0.015 4.352 4.350 0.027 0.000 0.239 31 T C 1.079 175.801 174.700 0.037 0.000 0.997 31 T CA 0.088 62.261 62.100 0.121 0.000 1.134 31 T CB -0.373 68.610 68.868 0.192 0.000 0.928 31 T HN 0.194 nan 8.240 nan 0.000 0.453 32 Y N 1.452 121.655 120.300 -0.161 0.000 2.114 32 Y HA -0.246 4.315 4.550 0.018 0.000 0.282 32 Y C 2.397 178.169 175.900 -0.213 0.000 1.165 32 Y CA 1.241 59.074 58.100 -0.445 0.000 1.148 32 Y CB -0.628 37.451 38.460 -0.635 0.000 0.972 32 Y HN 0.238 nan 8.280 nan 0.000 0.504 33 C N -0.252 119.023 119.300 -0.041 0.000 2.464 33 C HA -0.090 4.387 4.460 0.027 0.000 0.278 33 C C 2.754 177.715 174.990 -0.048 0.000 1.375 33 C CA 1.375 60.352 59.018 -0.068 0.000 1.761 33 C CB -1.521 26.246 27.740 0.045 0.000 1.944 33 C HN 0.800 nan 8.230 nan 0.000 0.509 34 T N -0.531 114.022 114.554 -0.003 0.000 2.737 34 T HA -0.181 4.186 4.350 0.027 0.000 0.265 34 T C 1.066 175.781 174.700 0.025 0.000 1.038 34 T CA 0.943 63.090 62.100 0.078 0.000 1.144 34 T CB -0.399 68.510 68.868 0.069 0.000 0.866 34 T HN 0.690 nan 8.240 nan 0.000 0.434 43 G N 0.913 109.601 108.800 -0.187 0.000 2.134 43 G HA2 -0.041 3.935 3.960 0.027 0.000 0.524 43 G HA3 -0.041 3.935 3.960 0.027 0.000 0.524 43 G C 0.596 175.478 174.900 -0.031 0.000 1.387 43 G CA 1.133 46.075 45.100 -0.262 0.000 1.102 43 G HN 0.654 nan 8.290 nan 0.000 0.569 44 D N -1.344 119.080 120.400 0.039 0.000 2.355 44 D HA 0.289 4.946 4.640 0.027 0.000 0.218 44 D C 2.281 178.622 176.300 0.068 0.000 1.004 44 D CA 1.069 55.137 54.000 0.113 0.000 0.880 44 D CB -0.018 40.846 40.800 0.107 0.000 0.911 44 D HN 0.344 nan 8.370 nan 0.000 0.528 45 A N 0.606 123.455 122.820 0.048 0.000 1.843 45 A HA 0.104 4.441 4.320 0.027 0.000 0.213 45 A C 2.275 179.888 177.584 0.047 0.000 1.239 45 A CA 1.555 53.618 52.037 0.042 0.000 0.606 45 A CB -1.175 17.855 19.000 0.050 0.000 0.903 45 A HN 0.182 nan 8.150 nan 0.000 0.455 46 K N -0.120 120.316 120.400 0.061 0.000 2.444 46 K HA -0.048 4.289 4.320 0.027 0.000 0.200 46 K C 1.954 178.592 176.600 0.062 0.000 1.045 46 K CA 2.007 58.338 56.287 0.072 0.000 0.934 46 K CB -1.708 30.852 32.500 0.099 0.000 0.756 46 K HN 0.718 nan 8.250 nan 0.000 0.477 47 G N 0.258 109.100 108.800 0.071 0.000 2.394 47 G HA2 -0.229 3.747 3.960 0.027 0.000 0.215 47 G HA3 -0.229 3.747 3.960 0.027 0.000 0.215 47 G C 1.718 176.621 174.900 0.006 0.000 1.165 47 G CA 0.605 45.745 45.100 0.067 0.000 0.784 47 G HN 0.551 nan 8.290 nan 0.000 0.535 48 Q N 0.438 120.238 119.800 -0.000 0.000 2.112 48 Q HA -0.088 4.268 4.340 0.027 0.000 0.206 48 Q C 2.662 178.619 176.000 -0.071 0.000 0.987 48 Q CA 0.978 56.763 55.803 -0.031 0.000 0.858 48 Q CB -0.430 28.292 28.738 -0.027 0.000 0.905 48 Q HN 0.588 nan 8.270 nan 0.000 0.420 49 I N 0.151 120.672 120.570 -0.082 0.000 2.179 49 I HA -0.295 3.891 4.170 0.027 0.000 0.242 49 I C 2.500 178.548 176.117 -0.116 0.000 1.088 49 I CA 1.134 62.342 61.300 -0.154 0.000 1.357 49 I CB -0.303 37.625 38.000 -0.120 0.000 1.051 49 I HN 0.193 nan 8.210 nan 0.000 0.409 50 M N 0.172 119.726 119.600 -0.076 0.000 2.117 50 M HA -0.231 4.265 4.480 0.027 0.000 0.262 50 M C 1.791 178.039 176.300 -0.087 0.000 1.065 50 M CA 1.815 57.052 55.300 -0.105 0.000 1.114 50 M CB -0.501 31.985 32.600 -0.189 0.000 1.361 50 M HN 0.161 nan 8.290 nan 0.000 0.408 51 D N 0.489 120.842 120.400 -0.078 0.000 2.117 51 D HA -0.085 4.571 4.640 0.027 0.000 0.197 51 D C 1.956 178.219 176.300 -0.061 0.000 0.987 51 D CA 1.581 55.541 54.000 -0.066 0.000 0.829 51 D CB -0.201 40.566 40.800 -0.055 0.000 0.961 51 D HN 0.331 nan 8.370 nan 0.000 0.460 52 A N 0.318 123.092 122.820 -0.078 0.000 1.898 52 A HA -0.122 4.215 4.320 0.027 0.000 0.216 52 A C 2.461 180.007 177.584 -0.063 0.000 1.181 52 A CA 1.157 53.140 52.037 -0.090 0.000 0.620 52 A CB -0.722 18.195 19.000 -0.138 0.000 0.819 52 A HN 0.136 nan 8.150 nan 0.000 0.442 53 V N 0.843 120.748 119.914 -0.014 0.000 2.261 53 V HA -0.265 3.872 4.120 0.027 0.000 0.246 53 V C 2.484 178.670 176.094 0.153 0.000 1.047 53 V CA 1.870 64.252 62.300 0.137 0.000 1.015 53 V CB -0.710 31.219 31.823 0.177 0.000 0.642 53 V HN 0.515 nan 8.190 nan 0.000 0.446 54 I N 0.011 120.621 120.570 0.065 0.000 2.091 54 I HA -0.302 3.885 4.170 0.027 0.000 0.239 54 I C 2.666 178.797 176.117 0.023 0.000 1.061 54 I CA 1.971 63.299 61.300 0.048 0.000 1.317 54 I CB -1.298 36.697 38.000 -0.009 0.000 1.031 54 I HN 0.290 nan 8.210 nan 0.000 0.401 55 R N 0.300 120.787 120.500 -0.020 0.000 2.119 55 R HA -0.242 4.115 4.340 0.027 0.000 0.246 55 R C 2.322 178.575 176.300 -0.079 0.000 1.146 55 R CA 2.043 58.117 56.100 -0.045 0.000 0.962 55 R CB -0.287 29.979 30.300 -0.056 0.000 0.863 55 R HN 0.485 nan 8.270 nan 0.000 0.442 56 E N -0.928 119.185 120.200 -0.146 0.000 2.076 56 E HA -0.156 4.211 4.350 0.027 0.000 0.190 56 E C 1.054 177.455 176.600 -0.332 0.000 0.979 56 E CA 0.996 57.206 56.400 -0.316 0.000 0.807 56 E CB 0.148 29.511 29.700 -0.561 0.000 0.761 56 E HN 0.385 nan 8.360 nan 0.000 0.454 57 Y N -0.186 120.124 120.300 0.018 0.000 2.497 57 Y HA 0.213 4.779 4.550 0.027 0.000 0.265 57 Y C 1.021 176.932 175.900 0.019 0.000 1.111 57 Y CA 0.521 58.638 58.100 0.027 0.000 1.288 57 Y CB 0.516 39.001 38.460 0.042 0.000 1.082 57 Y HN -0.133 nan 8.280 nan 0.000 0.536 58 S N 1.511 117.286 115.700 0.125 0.000 3.477 58 S HA -0.124 4.363 4.470 0.027 0.000 0.371 58 S C -2.393 172.257 174.600 0.083 0.000 0.965 58 S CA -0.364 57.880 58.200 0.073 0.000 1.239 58 S CB -0.971 62.254 63.200 0.041 0.000 0.918 58 S HN 0.261 nan 8.310 nan 0.000 0.498 59 P HA 0.229 nan 4.420 nan 0.000 0.271 59 P C 0.523 177.849 177.300 0.043 0.000 1.216 59 P CA -0.250 62.892 63.100 0.071 0.000 0.776 59 P CB 1.225 32.965 31.700 0.066 0.000 0.881 60 S N 1.010 116.733 115.700 0.038 0.000 2.458 60 S HA 0.060 4.547 4.470 0.027 0.000 0.223 60 S C 0.553 175.166 174.600 0.022 0.000 1.019 60 S CA 0.344 58.560 58.200 0.027 0.000 0.937 60 S CB -0.286 62.930 63.200 0.027 0.000 0.788 60 S HN 0.413 nan 8.310 nan 0.000 0.511 61 L N 1.716 122.953 121.223 0.023 0.000 2.446 61 L HA 0.562 4.918 4.340 0.027 0.000 0.268 61 L C -1.439 175.441 176.870 0.016 0.000 0.975 61 L CA -0.379 54.471 54.840 0.018 0.000 0.848 61 L CB 1.643 43.713 42.059 0.019 0.000 1.225 61 L HN -0.164 nan 8.230 nan 0.000 0.410 62 V N 5.361 125.282 119.914 0.011 0.000 2.495 62 V HA 0.536 4.673 4.120 0.027 0.000 0.298 62 V C -0.616 175.481 176.094 0.005 0.000 1.031 62 V CA -0.665 61.645 62.300 0.016 0.000 0.871 62 V CB 1.857 33.690 31.823 0.017 0.000 0.988 62 V HN 0.655 nan 8.190 nan 0.000 0.432 63 L N 4.182 125.409 121.223 0.006 0.000 2.298 63 L HA 0.587 4.943 4.340 0.027 0.000 0.284 63 L C -0.094 176.781 176.870 0.008 0.000 1.013 63 L CA 0.161 54.992 54.840 -0.015 0.000 0.824 63 L CB 1.314 43.349 42.059 -0.039 0.000 1.221 63 L HN 0.832 nan 8.230 nan 0.000 0.418 64 E N 4.511 124.724 120.200 0.021 0.000 2.197 64 E HA 0.342 4.709 4.350 0.027 0.000 0.281 64 E C -1.444 175.128 176.600 -0.046 0.000 0.995 64 E CA -0.834 55.606 56.400 0.066 0.000 0.808 64 E CB 1.104 30.895 29.700 0.151 0.000 1.093 64 E HN 0.531 nan 8.360 nan 0.000 0.394 65 L N 4.002 125.128 121.223 -0.163 0.000 2.264 65 L HA 0.439 4.795 4.340 0.027 0.000 0.287 65 L C 0.186 176.951 176.870 -0.174 0.000 1.039 65 L CA 0.331 54.971 54.840 -0.334 0.000 0.829 65 L CB 0.514 42.082 42.059 -0.818 0.000 1.211 65 L HN 0.788 nan 8.230 nan 0.000 0.427 66 G N 3.351 112.150 108.800 -0.002 0.000 3.081 66 G HA2 0.186 4.162 3.960 0.027 0.000 0.603 66 G HA3 0.186 4.162 3.960 0.027 0.000 0.603 66 G C -0.326 174.682 174.900 0.179 0.000 1.106 66 G CA -0.359 44.824 45.100 0.137 0.000 1.001 66 G HN 0.950 nan 8.290 nan 0.000 0.445 67 A N 2.698 125.633 122.820 0.192 0.000 2.271 67 A HA 0.772 5.108 4.320 0.027 0.000 0.317 67 A C 0.405 178.148 177.584 0.265 0.000 1.245 67 A CA -0.019 52.137 52.037 0.198 0.000 0.857 67 A CB 1.055 20.137 19.000 0.137 0.000 1.175 67 A HN 1.668 nan 8.150 nan 0.000 0.512 68 Y N 2.206 122.560 120.300 0.091 0.000 2.475 68 Y HA 0.052 4.620 4.550 0.029 0.000 0.247 68 Y C 1.842 177.693 175.900 -0.082 0.000 1.023 68 Y CA 1.310 59.392 58.100 -0.030 0.000 1.058 68 Y CB -0.503 37.900 38.460 -0.094 0.000 1.033 68 Y HN 0.492 nan 8.280 nan 0.000 0.472 69 C N 1.149 120.107 119.300 -0.570 0.000 2.697 69 C HA 0.463 4.939 4.460 0.027 0.000 0.267 69 C C 1.559 176.466 174.990 -0.140 0.000 1.278 69 C CA 0.730 59.464 59.018 -0.474 0.000 1.708 69 C CB -0.658 26.685 27.740 -0.661 0.000 1.860 69 C HN 0.999 nan 8.230 nan 0.000 0.589 70 G N -0.940 107.853 108.800 -0.011 0.000 2.205 70 G HA2 -0.298 3.678 3.960 0.027 0.000 0.180 70 G HA3 -0.298 3.678 3.960 0.027 0.000 0.180 70 G C 0.487 175.425 174.900 0.063 0.000 1.004 70 G CA 0.290 45.409 45.100 0.031 0.000 0.670 70 G HN 0.375 nan 8.290 nan 0.000 0.496 71 Y N 2.953 123.261 120.300 0.014 0.000 2.030 71 Y HA -0.205 4.355 4.550 0.017 0.000 0.274 71 Y C 3.026 178.935 175.900 0.015 0.000 1.153 71 Y CA 3.602 61.718 58.100 0.027 0.000 1.115 71 Y CB -0.343 38.150 38.460 0.055 0.000 0.969 71 Y HN 0.508 nan 8.280 nan 0.000 0.488 72 S N 0.210 116.027 115.700 0.195 0.000 2.447 72 S HA -0.120 4.366 4.470 0.027 0.000 0.233 72 S C 2.129 176.675 174.600 -0.090 0.000 1.006 72 S CA 0.645 58.850 58.200 0.007 0.000 0.957 72 S CB -0.946 62.289 63.200 0.057 0.000 0.773 72 S HN 0.559 nan 8.310 nan 0.000 0.507 73 A N 1.929 124.735 122.820 -0.024 0.000 1.858 73 A HA 0.029 4.365 4.320 0.027 0.000 0.216 73 A C 2.406 179.939 177.584 -0.086 0.000 1.190 73 A CA 1.736 53.752 52.037 -0.036 0.000 0.617 73 A CB -1.189 17.812 19.000 0.001 0.000 0.827 73 A HN 0.419 nan 8.150 nan 0.000 0.443 74 V N -0.086 119.756 119.914 -0.121 0.000 2.343 74 V HA -0.258 3.878 4.120 0.027 0.000 0.247 74 V C 2.651 178.628 176.094 -0.196 0.000 1.051 74 V CA 2.424 64.635 62.300 -0.147 0.000 1.036 74 V CB -0.853 30.866 31.823 -0.173 0.000 0.654 74 V HN 0.657 nan 8.190 nan 0.000 0.451 75 R N -0.110 120.214 120.500 -0.294 0.000 2.082 75 R HA -0.171 4.185 4.340 0.027 0.000 0.234 75 R C 2.255 178.444 176.300 -0.183 0.000 1.136 75 R CA 2.211 58.138 56.100 -0.289 0.000 0.935 75 R CB -0.391 29.703 30.300 -0.342 0.000 0.842 75 R HN 0.439 nan 8.270 nan 0.000 0.430 76 M N -0.618 118.879 119.600 -0.171 0.000 2.123 76 M HA -0.002 4.495 4.480 0.027 0.000 0.263 76 M C 2.373 178.621 176.300 -0.087 0.000 1.069 76 M CA 1.647 56.869 55.300 -0.130 0.000 1.133 76 M CB -0.259 32.259 32.600 -0.138 0.000 1.356 76 M HN 0.340 nan 8.290 nan 0.000 0.415 77 A N 0.700 123.474 122.820 -0.077 0.000 1.903 77 A HA -0.273 4.063 4.320 0.027 0.000 0.219 77 A C 2.131 179.683 177.584 -0.053 0.000 1.191 77 A CA 2.321 54.326 52.037 -0.054 0.000 0.638 77 A CB -1.005 17.968 19.000 -0.046 0.000 0.823 77 A HN 0.523 nan 8.150 nan 0.000 0.451 78 R N -0.558 119.902 120.500 -0.067 0.000 2.165 78 R HA -0.195 4.161 4.340 0.027 0.000 0.254 78 R C 1.397 177.668 176.300 -0.049 0.000 1.153 78 R CA 2.231 58.294 56.100 -0.061 0.000 0.971 78 R CB -0.380 29.872 30.300 -0.080 0.000 0.878 78 R HN 0.530 nan 8.270 nan 0.000 0.449 79 L N 0.692 121.885 121.223 -0.050 0.000 2.640 79 L HA 0.237 4.593 4.340 0.027 0.000 0.230 79 L C 0.342 177.196 176.870 -0.027 0.000 1.123 79 L CA -0.433 54.383 54.840 -0.039 0.000 0.900 79 L CB 0.323 42.356 42.059 -0.044 0.000 1.146 79 L HN 0.103 nan 8.230 nan 0.000 0.484 80 L N 0.499 121.706 121.223 -0.026 0.000 2.452 80 L HA 0.124 4.481 4.340 0.027 0.000 0.267 80 L C 0.564 177.428 176.870 -0.011 0.000 1.188 80 L CA -0.381 54.451 54.840 -0.014 0.000 0.821 80 L CB 0.374 42.425 42.059 -0.014 0.000 1.102 80 L HN 0.134 nan 8.230 nan 0.000 0.470 81 Q N 2.319 122.117 119.800 -0.004 0.000 2.421 81 Q HA 0.088 4.444 4.340 0.027 0.000 0.255 81 Q C -1.405 174.593 176.000 -0.003 0.000 1.013 81 Q CA -1.502 54.299 55.803 -0.003 0.000 0.895 81 Q CB 0.423 29.163 28.738 0.003 0.000 1.271 81 Q HN 0.326 nan 8.270 nan 0.000 0.460 82 P HA -0.209 nan 4.420 nan 0.000 0.217 82 P C 1.003 178.303 177.300 -0.001 0.000 1.158 82 P CA 2.081 65.178 63.100 -0.004 0.000 0.887 82 P CB 0.102 31.800 31.700 -0.004 0.000 0.792 83 G N -0.802 107.999 108.800 0.003 0.000 2.422 83 G HA2 -0.010 3.967 3.960 0.027 0.000 0.218 83 G HA3 -0.010 3.967 3.960 0.027 0.000 0.218 83 G C 0.681 175.586 174.900 0.008 0.000 1.140 83 G CA 0.539 45.643 45.100 0.006 0.000 0.775 83 G HN 0.530 nan 8.290 nan 0.000 0.545 84 A N 0.381 123.205 122.820 0.006 0.000 2.448 84 A HA 0.566 4.903 4.320 0.027 0.000 0.239 84 A C 0.685 178.273 177.584 0.006 0.000 1.080 84 A CA -0.115 51.926 52.037 0.008 0.000 0.779 84 A CB 0.169 19.173 19.000 0.007 0.000 1.026 84 A HN 0.598 nan 8.150 nan 0.000 0.499 85 R N 0.582 121.086 120.500 0.007 0.000 2.750 85 R HA 0.726 5.082 4.340 0.027 0.000 0.281 85 R C -1.778 174.521 176.300 -0.001 0.000 0.972 85 R CA -0.856 55.246 56.100 0.003 0.000 0.912 85 R CB 1.192 31.497 30.300 0.009 0.000 1.187 85 R HN 0.513 nan 8.270 nan 0.000 0.464 86 L N 2.778 123.996 121.223 -0.008 0.000 2.305 86 L HA 0.397 4.754 4.340 0.027 0.000 0.284 86 L C -1.460 175.396 176.870 -0.024 0.000 1.013 86 L CA -0.994 53.839 54.840 -0.012 0.000 0.819 86 L CB 1.490 43.541 42.059 -0.012 0.000 1.227 86 L HN 0.553 nan 8.230 nan 0.000 0.417 87 L N 4.503 125.703 121.223 -0.038 0.000 2.275 87 L HA 0.546 4.903 4.340 0.027 0.000 0.288 87 L C 0.335 177.169 176.870 -0.060 0.000 1.046 87 L CA 0.170 54.963 54.840 -0.078 0.000 0.805 87 L CB 1.091 43.080 42.059 -0.117 0.000 1.193 87 L HN 0.713 nan 8.230 nan 0.000 0.426 88 T N 5.543 120.064 114.554 -0.055 0.000 2.809 88 T HA 0.574 4.941 4.350 0.027 0.000 0.284 88 T C -0.238 174.442 174.700 -0.034 0.000 0.992 88 T CA -0.550 61.537 62.100 -0.023 0.000 0.957 88 T CB 0.298 69.178 68.868 0.019 0.000 0.942 88 T HN 0.431 nan 8.240 nan 0.000 0.439 89 M N 4.185 123.762 119.600 -0.038 0.000 2.108 89 M HA 0.456 4.953 4.480 0.027 0.000 0.354 89 M C -0.388 175.929 176.300 0.029 0.000 1.229 89 M CA -0.585 54.697 55.300 -0.029 0.000 1.081 89 M CB 1.162 33.725 32.600 -0.061 0.000 1.606 89 M HN 0.474 nan 8.290 nan 0.000 0.467 90 E N 3.766 123.998 120.200 0.054 0.000 2.255 90 E HA 0.258 4.624 4.350 0.027 0.000 0.256 90 E C 0.152 176.801 176.600 0.083 0.000 0.887 90 E CA -0.387 56.077 56.400 0.108 0.000 0.782 90 E CB 1.208 30.993 29.700 0.143 0.000 1.214 90 E HN 0.760 nan 8.360 nan 0.000 0.417 91 M N 2.461 122.115 119.600 0.090 0.000 2.394 91 M HA 0.143 4.640 4.480 0.027 0.000 0.264 91 M C 0.225 176.528 176.300 0.006 0.000 1.073 91 M CA 0.899 56.226 55.300 0.046 0.000 1.111 91 M CB -0.016 32.611 32.600 0.046 0.000 1.401 91 M HN 0.306 nan 8.290 nan 0.000 0.448 92 N N 2.041 120.735 118.700 -0.010 0.000 2.420 92 N HA 0.221 4.977 4.740 0.027 0.000 0.249 92 N C -2.140 173.305 175.510 -0.107 0.000 1.033 92 N CA -1.691 51.267 53.050 -0.152 0.000 0.944 92 N CB 1.292 39.504 38.487 -0.459 0.000 1.113 92 N HN -0.077 nan 8.380 nan 0.000 0.502 93 P HA -0.035 nan 4.420 nan 0.000 0.223 93 P C 0.034 177.330 177.300 -0.007 0.000 1.151 93 P CA 0.801 63.889 63.100 -0.021 0.000 0.787 93 P CB 0.341 32.029 31.700 -0.019 0.000 0.788 94 D N -1.887 118.481 120.400 -0.054 0.000 2.224 94 D HA -0.114 4.542 4.640 0.027 0.000 0.205 94 D C 1.546 177.960 176.300 0.190 0.000 0.965 94 D CA 1.108 55.123 54.000 0.024 0.000 0.852 94 D CB -0.579 40.220 40.800 -0.001 0.000 0.947 94 D HN 0.191 nan 8.370 nan 0.000 0.494 95 Y N 1.096 121.429 120.300 0.054 0.000 2.286 95 Y HA 0.212 4.781 4.550 0.031 0.000 0.293 95 Y C 2.456 178.373 175.900 0.028 0.000 1.124 95 Y CA -0.132 57.995 58.100 0.045 0.000 1.178 95 Y CB -1.211 37.329 38.460 0.134 0.000 1.010 95 Y HN -0.106 nan 8.280 nan 0.000 0.536 96 A N 0.712 123.645 122.820 0.188 0.000 1.892 96 A HA -0.229 4.107 4.320 0.027 0.000 0.218 96 A C 2.562 180.193 177.584 0.077 0.000 1.188 96 A CA 2.592 54.693 52.037 0.107 0.000 0.631 96 A CB -1.246 17.796 19.000 0.070 0.000 0.822 96 A HN 0.385 nan 8.150 nan 0.000 0.447 97 A N -0.634 122.229 122.820 0.071 0.000 1.902 97 A HA -0.084 4.253 4.320 0.027 0.000 0.217 97 A C 2.147 179.754 177.584 0.039 0.000 1.181 97 A CA 1.672 53.738 52.037 0.049 0.000 0.623 97 A CB -0.555 18.470 19.000 0.041 0.000 0.818 97 A HN 0.504 nan 8.150 nan 0.000 0.443 98 I N -0.846 119.753 120.570 0.048 0.000 2.286 98 I HA -0.167 4.019 4.170 0.027 0.000 0.245 98 I C 2.560 178.668 176.117 -0.015 0.000 1.104 98 I CA 1.542 62.842 61.300 -0.000 0.000 1.397 98 I CB -0.336 37.646 38.000 -0.030 0.000 1.072 98 I HN 0.230 nan 8.210 nan 0.000 0.417 99 T N -0.181 114.379 114.554 0.010 0.000 2.720 99 T HA -0.291 4.075 4.350 0.027 0.000 0.268 99 T C 1.809 176.520 174.700 0.018 0.000 1.037 99 T CA 1.617 63.724 62.100 0.013 0.000 1.144 99 T CB -0.236 68.661 68.868 0.047 0.000 0.864 99 T HN 0.246 nan 8.240 nan 0.000 0.444 100 Q N 0.976 120.792 119.800 0.027 0.000 2.030 100 Q HA -0.162 4.195 4.340 0.027 0.000 0.204 100 Q C 2.344 178.361 176.000 0.029 0.000 0.986 100 Q CA 1.834 57.654 55.803 0.027 0.000 0.843 100 Q CB -0.458 28.298 28.738 0.029 0.000 0.904 100 Q HN 0.373 nan 8.270 nan 0.000 0.420 101 Q N -0.919 118.893 119.800 0.021 0.000 2.084 101 Q HA -0.095 4.261 4.340 0.027 0.000 0.202 101 Q C 1.886 177.911 176.000 0.041 0.000 0.978 101 Q CA 1.795 57.613 55.803 0.026 0.000 0.844 101 Q CB -0.288 28.448 28.738 -0.003 0.000 0.898 101 Q HN 0.444 nan 8.270 nan 0.000 0.426 102 M N -0.767 118.837 119.600 0.008 0.000 2.149 102 M HA -0.109 4.388 4.480 0.027 0.000 0.261 102 M C 1.509 177.851 176.300 0.069 0.000 1.064 102 M CA 1.469 56.776 55.300 0.011 0.000 1.102 102 M CB -0.187 32.399 32.600 -0.024 0.000 1.369 102 M HN 0.287 nan 8.290 nan 0.000 0.408 103 L N -0.700 120.551 121.223 0.047 0.000 2.044 103 L HA -0.209 4.148 4.340 0.027 0.000 0.205 103 L C 2.125 179.028 176.870 0.056 0.000 1.075 103 L CA 0.851 55.715 54.840 0.040 0.000 0.747 103 L CB -0.845 41.227 42.059 0.020 0.000 0.903 103 L HN 0.290 nan 8.230 nan 0.000 0.435 104 N N 0.148 118.888 118.700 0.067 0.000 2.061 104 N HA -0.271 4.485 4.740 0.027 0.000 0.193 104 N C 1.697 177.254 175.510 0.079 0.000 1.030 104 N CA 1.610 54.697 53.050 0.062 0.000 0.856 104 N CB -0.573 37.954 38.487 0.067 0.000 1.023 104 N HN 0.205 nan 8.380 nan 0.000 0.424 105 F N 1.114 121.047 119.950 -0.028 0.000 2.293 105 F HA -0.001 4.524 4.527 -0.003 0.000 0.300 105 F C 2.063 177.842 175.800 -0.035 0.000 1.086 105 F CA 0.942 58.923 58.000 -0.032 0.000 1.375 105 F CB -0.012 38.966 39.000 -0.037 0.000 1.045 105 F HN 0.038 nan 8.300 nan 0.000 0.516 106 A N -0.390 122.507 122.820 0.129 0.000 2.123 106 A HA 0.317 4.653 4.320 0.027 0.000 0.214 106 A C 1.871 179.435 177.584 -0.034 0.000 1.152 106 A CA 0.786 52.847 52.037 0.039 0.000 0.728 106 A CB -1.192 17.836 19.000 0.047 0.000 0.814 106 A HN 0.818 nan 8.150 nan 0.000 0.464 107 G N -1.683 107.094 108.800 -0.037 0.000 2.147 107 G HA2 -0.181 3.796 3.960 0.027 0.000 0.244 107 G HA3 -0.181 3.796 3.960 0.027 0.000 0.244 107 G C 0.254 175.135 174.900 -0.031 0.000 1.005 107 G CA 0.454 45.525 45.100 -0.049 0.000 0.713 107 G HN 0.408 nan 8.290 nan 0.000 0.515 108 L N 1.083 122.295 121.223 -0.018 0.000 2.728 108 L HA 0.233 4.589 4.340 0.027 0.000 0.238 108 L C 2.532 179.396 176.870 -0.010 0.000 1.143 108 L CA 1.122 55.951 54.840 -0.018 0.000 0.937 108 L CB 0.277 42.322 42.059 -0.024 0.000 1.225 108 L HN 0.586 nan 8.230 nan 0.000 0.507 109 Q N 0.343 120.141 119.800 -0.004 0.000 2.291 109 Q HA -0.194 4.163 4.340 0.027 0.000 0.205 109 Q C 1.007 177.008 176.000 0.002 0.000 0.970 109 Q CA 1.604 57.409 55.803 0.003 0.000 0.876 109 Q CB -0.369 28.375 28.738 0.010 0.000 0.935 109 Q HN 0.640 nan 8.270 nan 0.000 0.455 110 D N 1.499 121.898 120.400 -0.002 0.000 2.178 110 D HA -0.200 4.457 4.640 0.027 0.000 0.201 110 D C 1.225 177.525 176.300 0.000 0.000 0.980 110 D CA 1.170 55.170 54.000 -0.000 0.000 0.842 110 D CB -0.148 40.649 40.800 -0.004 0.000 0.948 110 D HN 0.343 nan 8.370 nan 0.000 0.472 111 K N -0.245 120.153 120.400 -0.004 0.000 2.314 111 K HA 0.149 4.485 4.320 0.027 0.000 0.198 111 K C 0.183 176.780 176.600 -0.004 0.000 1.045 111 K CA 0.088 56.372 56.287 -0.005 0.000 0.988 111 K CB 1.037 33.530 32.500 -0.011 0.000 0.783 111 K HN 0.011 nan 8.250 nan 0.000 0.484 112 V N 1.300 121.212 119.914 -0.004 0.000 2.513 112 V HA 0.246 4.382 4.120 0.027 0.000 0.299 112 V C -0.314 175.778 176.094 -0.002 0.000 1.035 112 V CA -0.834 61.462 62.300 -0.006 0.000 0.889 112 V CB 1.859 33.678 31.823 -0.006 0.000 0.988 112 V HN -0.019 nan 8.190 nan 0.000 0.440 113 T N 5.480 120.026 114.554 -0.012 0.000 2.792 113 T HA 0.600 4.967 4.350 0.027 0.000 0.280 113 T C -0.258 174.420 174.700 -0.037 0.000 0.990 113 T CA -0.198 61.893 62.100 -0.016 0.000 0.960 113 T CB 1.076 69.933 68.868 -0.019 0.000 0.939 113 T HN 0.396 nan 8.240 nan 0.000 0.439 114 I N 4.113 124.671 120.570 -0.019 0.000 2.312 114 I HA 0.257 4.444 4.170 0.027 0.000 0.291 114 I C -0.708 175.386 176.117 -0.039 0.000 1.031 114 I CA -0.761 60.529 61.300 -0.017 0.000 1.293 114 I CB 0.860 38.867 38.000 0.013 0.000 1.403 114 I HN 0.258 nan 8.210 nan 0.000 0.484 115 L N 7.304 128.480 121.223 -0.077 0.000 2.307 115 L HA 0.367 4.723 4.340 0.027 0.000 0.282 115 L C 0.243 177.095 176.870 -0.030 0.000 1.051 115 L CA -0.025 54.753 54.840 -0.104 0.000 0.804 115 L CB 0.717 42.635 42.059 -0.235 0.000 1.197 115 L HN 0.468 nan 8.230 nan 0.000 0.431 116 N N 2.137 120.837 118.700 0.001 0.000 2.696 116 N HA 0.674 5.431 4.740 0.027 0.000 0.246 116 N C -0.337 175.189 175.510 0.026 0.000 1.057 116 N CA 0.165 53.228 53.050 0.022 0.000 0.867 116 N CB 1.525 40.031 38.487 0.031 0.000 1.141 116 N HN 0.815 nan 8.380 nan 0.000 0.517 117 G N 0.224 109.038 108.800 0.023 0.000 2.333 117 G HA2 0.395 4.372 3.960 0.027 0.000 0.288 117 G HA3 0.395 4.372 3.960 0.027 0.000 0.288 117 G C -1.586 173.330 174.900 0.027 0.000 1.286 117 G CA -0.361 44.752 45.100 0.022 0.000 0.865 117 G HN 0.470 nan 8.290 nan 0.000 0.506 118 A N -0.149 122.685 122.820 0.023 0.000 2.425 118 A HA 0.599 4.935 4.320 0.027 0.000 0.249 118 A C 1.836 179.445 177.584 0.041 0.000 1.084 118 A CA 1.069 53.125 52.037 0.032 0.000 0.781 118 A CB 0.490 19.495 19.000 0.010 0.000 1.019 118 A HN 2.184 nan 8.150 nan 0.000 0.490 119 S N 1.463 117.205 115.700 0.071 0.000 2.359 119 S HA -0.274 4.213 4.470 0.027 0.000 0.224 119 S C 1.753 176.382 174.600 0.049 0.000 1.035 119 S CA 1.468 59.699 58.200 0.051 0.000 1.018 119 S CB -0.611 62.634 63.200 0.075 0.000 0.876 119 S HN 0.866 nan 8.310 nan 0.000 0.448 120 Q N 1.423 121.259 119.800 0.061 0.000 2.248 120 Q HA -0.211 4.146 4.340 0.027 0.000 0.208 120 Q C 0.833 176.851 176.000 0.030 0.000 0.984 120 Q CA 1.873 57.702 55.803 0.043 0.000 0.875 120 Q CB -0.691 28.064 28.738 0.029 0.000 0.910 120 Q HN 0.529 nan 8.270 nan 0.000 0.433 121 D N 0.727 121.144 120.400 0.028 0.000 2.201 121 D HA 0.097 4.753 4.640 0.027 0.000 0.209 121 D C 2.236 178.562 176.300 0.042 0.000 0.961 121 D CA 0.547 54.565 54.000 0.029 0.000 0.861 121 D CB -0.051 40.763 40.800 0.024 0.000 0.997 121 D HN 0.212 nan 8.370 nan 0.000 0.486 122 L N 0.408 121.655 121.223 0.041 0.000 2.131 122 L HA 0.014 4.370 4.340 0.027 0.000 0.206 122 L C 2.398 179.301 176.870 0.055 0.000 1.087 122 L CA 0.420 55.294 54.840 0.055 0.000 0.767 122 L CB -0.247 41.820 42.059 0.013 0.000 0.917 122 L HN -0.054 nan 8.230 nan 0.000 0.441 123 I N 0.252 120.840 120.570 0.029 0.000 2.113 123 I HA -0.269 3.917 4.170 0.027 0.000 0.242 123 I C -0.351 175.793 176.117 0.045 0.000 1.064 123 I CA 1.749 63.064 61.300 0.025 0.000 1.320 123 I CB -1.408 36.600 38.000 0.015 0.000 1.028 123 I HN 0.209 nan 8.210 nan 0.000 0.406 124 P HA -0.188 nan 4.420 nan 0.000 0.220 124 P C 1.155 178.490 177.300 0.059 0.000 1.144 124 P CA 1.376 64.502 63.100 0.044 0.000 0.800 124 P CB -0.085 31.637 31.700 0.035 0.000 0.772 125 Q N -1.723 118.132 119.800 0.091 0.000 2.425 125 Q HA 0.030 4.386 4.340 0.027 0.000 0.204 125 Q C 1.512 177.625 176.000 0.189 0.000 0.933 125 Q CA 0.111 55.987 55.803 0.121 0.000 0.939 125 Q CB -0.344 28.499 28.738 0.175 0.000 1.044 125 Q HN 0.185 nan 8.270 nan 0.000 0.513 126 L N 1.275 122.606 121.223 0.180 0.000 2.046 126 L HA -0.193 4.164 4.340 0.027 0.000 0.208 126 L C 2.011 178.976 176.870 0.158 0.000 1.077 126 L CA 1.840 56.805 54.840 0.207 0.000 0.747 126 L CB -0.472 41.642 42.059 0.092 0.000 0.896 126 L HN 0.104 nan 8.230 nan 0.000 0.432 127 K N -0.841 119.612 120.400 0.089 0.000 1.991 127 K HA -0.102 4.234 4.320 0.027 0.000 0.207 127 K C 2.041 178.663 176.600 0.038 0.000 1.045 127 K CA 0.935 57.256 56.287 0.057 0.000 0.937 127 K CB -0.041 32.481 32.500 0.037 0.000 0.720 127 K HN 0.205 nan 8.250 nan 0.000 0.438 128 K N 0.940 121.352 120.400 0.020 0.000 2.116 128 K HA -0.076 4.261 4.320 0.027 0.000 0.203 128 K C 2.086 178.648 176.600 -0.062 0.000 1.052 128 K CA 0.905 57.184 56.287 -0.014 0.000 0.952 128 K CB 0.069 32.560 32.500 -0.015 0.000 0.729 128 K HN 0.070 nan 8.250 nan 0.000 0.446 129 K N -0.163 120.176 120.400 -0.102 0.000 2.128 129 K HA -0.021 4.315 4.320 0.027 0.000 0.202 129 K C 0.990 177.319 176.600 -0.452 0.000 1.050 129 K CA 0.782 56.872 56.287 -0.330 0.000 0.966 129 K CB 0.224 32.441 32.500 -0.473 0.000 0.759 129 K HN 0.018 nan 8.250 nan 0.000 0.454 130 Y N 1.294 121.597 120.300 0.005 0.000 2.524 130 Y HA 0.172 4.739 4.550 0.028 0.000 0.266 130 Y C -0.573 175.330 175.900 0.005 0.000 1.180 130 Y CA -0.486 57.617 58.100 0.005 0.000 1.244 130 Y CB 0.511 38.975 38.460 0.006 0.000 1.125 130 Y HN 0.113 nan 8.280 nan 0.000 0.524 131 D N -0.510 119.940 120.400 0.082 0.000 2.772 131 D HA -0.150 4.506 4.640 0.027 0.000 0.233 131 D C -0.503 175.835 176.300 0.063 0.000 1.143 131 D CA 0.428 54.460 54.000 0.054 0.000 0.700 131 D CB -1.592 39.231 40.800 0.038 0.000 1.076 131 D HN 0.078 nan 8.370 nan 0.000 0.430 132 V N 0.635 120.595 119.914 0.077 0.000 2.583 132 V HA 0.117 4.253 4.120 0.027 0.000 0.287 132 V C 1.510 177.628 176.094 0.040 0.000 1.051 132 V CA 0.044 62.379 62.300 0.058 0.000 1.010 132 V CB 1.828 33.686 31.823 0.060 0.000 0.988 132 V HN 0.076 nan 8.190 nan 0.000 0.478 133 D N 3.175 123.594 120.400 0.032 0.000 2.196 133 D HA 0.022 4.678 4.640 0.027 0.000 0.228 133 D C 0.742 177.055 176.300 0.023 0.000 1.028 133 D CA 1.373 55.389 54.000 0.026 0.000 0.924 133 D CB 0.239 41.053 40.800 0.025 0.000 1.025 133 D HN 0.714 nan 8.370 nan 0.000 0.438 134 T N -1.206 113.360 114.554 0.021 0.000 2.906 134 T HA 0.537 4.904 4.350 0.027 0.000 0.295 134 T C -0.451 174.257 174.700 0.014 0.000 1.061 134 T CA -1.074 61.035 62.100 0.014 0.000 1.000 134 T CB 1.327 70.205 68.868 0.018 0.000 1.103 134 T HN 0.037 nan 8.240 nan 0.000 0.486 135 L N 2.608 123.834 121.223 0.004 0.000 2.380 135 L HA 0.325 4.681 4.340 0.027 0.000 0.273 135 L C 1.101 177.979 176.870 0.013 0.000 1.138 135 L CA 0.057 54.901 54.840 0.006 0.000 0.832 135 L CB 0.397 42.454 42.059 -0.003 0.000 1.124 135 L HN 0.789 nan 8.230 nan 0.000 0.454 136 D N 2.596 123.008 120.400 0.019 0.000 2.333 136 D HA 0.056 4.713 4.640 0.027 0.000 0.208 136 D C 0.598 176.905 176.300 0.012 0.000 0.984 136 D CA 0.760 54.774 54.000 0.022 0.000 0.873 136 D CB 0.780 41.601 40.800 0.034 0.000 0.935 136 D HN 0.436 nan 8.370 nan 0.000 0.521 137 M N 0.319 119.930 119.600 0.020 0.000 2.490 137 M HA 0.258 4.754 4.480 0.027 0.000 0.286 137 M C -2.443 173.881 176.300 0.041 0.000 1.185 137 M CA -0.515 54.801 55.300 0.027 0.000 0.912 137 M CB 2.558 35.182 32.600 0.039 0.000 1.744 137 M HN -0.393 nan 8.290 nan 0.000 0.494 138 V N 3.842 123.790 119.914 0.057 0.000 2.482 138 V HA 0.434 4.571 4.120 0.027 0.000 0.295 138 V C -1.218 174.930 176.094 0.089 0.000 1.026 138 V CA -0.511 61.815 62.300 0.043 0.000 0.856 138 V CB 1.489 33.315 31.823 0.005 0.000 1.001 138 V HN 0.718 nan 8.190 nan 0.000 0.424 139 F N 6.680 126.587 119.950 -0.071 0.000 2.368 139 F HA 0.632 5.177 4.527 0.030 0.000 0.362 139 F C -0.434 175.261 175.800 -0.175 0.000 1.137 139 F CA -0.944 57.005 58.000 -0.084 0.000 1.161 139 F CB 0.683 39.657 39.000 -0.043 0.000 1.265 139 F HN 0.309 nan 8.300 nan 0.000 0.530 140 L N 6.466 127.230 121.223 -0.766 0.000 2.260 140 L HA 0.286 4.642 4.340 0.027 0.000 0.289 140 L C 0.196 176.401 176.870 -1.107 0.000 1.057 140 L CA 0.266 54.538 54.840 -0.946 0.000 0.811 140 L CB 0.876 42.230 42.059 -1.175 0.000 1.184 140 L HN 0.516 nan 8.230 nan 0.000 0.429 141 D N -0.118 119.880 120.400 -0.670 0.000 2.740 141 D HA 0.086 4.742 4.640 0.027 0.000 0.305 141 D C 0.427 176.786 176.300 0.099 0.000 1.583 141 D CA -0.085 53.734 54.000 -0.301 0.000 0.790 141 D CB 0.342 40.907 40.800 -0.392 0.000 1.187 141 D HN 0.709 nan 8.370 nan 0.000 0.447 142 H N -3.243 115.822 119.070 -0.007 0.000 3.542 142 H HA 0.376 4.948 4.556 0.027 0.000 0.159 142 H C -0.220 175.234 175.328 0.210 0.000 1.583 142 H CA -1.153 54.968 56.048 0.122 0.000 1.628 142 H CB 0.089 29.923 29.762 0.119 0.000 0.792 142 H HN -0.055 nan 8.280 nan 0.000 0.810 143 W N 3.772 124.935 121.300 -0.228 0.000 2.397 143 W HA 0.029 4.705 4.660 0.027 0.000 0.327 143 W C 1.681 178.012 176.519 -0.312 0.000 1.421 143 W CA -0.038 57.156 57.345 -0.251 0.000 1.288 143 W CB 0.886 30.213 29.460 -0.222 0.000 1.312 143 W HN 0.599 nan 8.180 nan 0.000 0.559 144 K N 2.463 122.522 120.400 -0.569 0.000 2.074 144 K HA -0.258 4.079 4.320 0.027 0.000 0.209 144 K C 0.506 176.851 176.600 -0.425 0.000 1.048 144 K CA 2.131 57.988 56.287 -0.717 0.000 0.926 144 K CB -0.379 31.679 32.500 -0.735 0.000 0.713 144 K HN 0.421 nan 8.250 nan 0.000 0.444 145 D N 0.525 120.880 120.400 -0.076 0.000 2.336 145 D HA 0.028 4.685 4.640 0.027 0.000 0.229 145 D C 1.565 177.961 176.300 0.159 0.000 1.061 145 D CA 0.141 54.205 54.000 0.107 0.000 0.875 145 D CB 0.179 41.145 40.800 0.277 0.000 0.904 145 D HN 0.274 nan 8.370 nan 0.000 0.525 146 R N -0.290 120.291 120.500 0.135 0.000 2.254 146 R HA 0.002 4.358 4.340 0.027 0.000 0.195 146 R C 1.442 177.873 176.300 0.219 0.000 0.957 146 R CA 0.042 56.201 56.100 0.099 0.000 1.024 146 R CB -0.045 30.224 30.300 -0.052 0.000 0.952 146 R HN 0.208 nan 8.270 nan 0.000 0.484 147 Y N 1.585 121.845 120.300 -0.067 0.000 2.040 147 Y HA -0.273 4.293 4.550 0.027 0.000 0.275 147 Y C 2.400 178.391 175.900 0.152 0.000 1.171 147 Y CA 0.779 58.836 58.100 -0.072 0.000 1.123 147 Y CB -0.881 37.273 38.460 -0.510 0.000 0.963 147 Y HN 0.007 nan 8.280 nan 0.000 0.493 148 L N -0.220 121.243 121.223 0.401 0.000 1.976 148 L HA -0.173 4.184 4.340 0.027 0.000 0.209 148 L C -0.441 176.512 176.870 0.138 0.000 1.071 148 L CA 1.995 57.015 54.840 0.300 0.000 0.746 148 L CB -1.642 40.525 42.059 0.179 0.000 0.890 148 L HN 0.158 nan 8.230 nan 0.000 0.432 149 P HA -0.167 nan 4.420 nan 0.000 0.215 149 P C 0.966 178.321 177.300 0.091 0.000 1.157 149 P CA 1.594 64.734 63.100 0.068 0.000 0.874 149 P CB -0.061 31.677 31.700 0.065 0.000 0.790 150 D N -1.512 118.970 120.400 0.137 0.000 2.144 150 D HA -0.098 4.558 4.640 0.027 0.000 0.199 150 D C 1.876 178.242 176.300 0.110 0.000 0.984 150 D CA 1.314 55.389 54.000 0.124 0.000 0.834 150 D CB -0.926 39.971 40.800 0.161 0.000 0.955 150 D HN 0.147 nan 8.370 nan 0.000 0.465 151 T N 1.372 116.022 114.554 0.159 0.000 2.684 151 T HA -0.149 4.217 4.350 0.027 0.000 0.267 151 T C 1.915 176.715 174.700 0.166 0.000 1.036 151 T CA 0.611 62.828 62.100 0.194 0.000 1.148 151 T CB -0.215 68.829 68.868 0.293 0.000 0.863 151 T HN 0.011 nan 8.240 nan 0.000 0.436 152 L N 0.511 121.803 121.223 0.115 0.000 1.994 152 L HA 0.029 4.386 4.340 0.027 0.000 0.208 152 L C 2.332 179.240 176.870 0.064 0.000 1.071 152 L CA 1.287 56.173 54.840 0.077 0.000 0.745 152 L CB -1.349 40.703 42.059 -0.012 0.000 0.892 152 L HN 0.210 nan 8.230 nan 0.000 0.431 153 L N -1.250 120.004 121.223 0.052 0.000 2.042 153 L HA -0.224 4.132 4.340 0.027 0.000 0.210 153 L C 2.314 179.203 176.870 0.031 0.000 1.076 153 L CA 1.567 56.432 54.840 0.040 0.000 0.749 153 L CB -0.590 41.494 42.059 0.041 0.000 0.893 153 L HN 0.138 nan 8.230 nan 0.000 0.432 154 L N -0.171 121.071 121.223 0.032 0.000 2.012 154 L HA -0.234 4.122 4.340 0.027 0.000 0.210 154 L C 2.607 179.458 176.870 -0.032 0.000 1.073 154 L CA 2.119 56.960 54.840 0.001 0.000 0.748 154 L CB -1.240 40.820 42.059 0.002 0.000 0.891 154 L HN 0.561 nan 8.230 nan 0.000 0.431 155 E N -0.429 119.757 120.200 -0.024 0.000 2.038 155 E HA -0.314 4.052 4.350 0.027 0.000 0.195 155 E C 2.242 178.841 176.600 -0.001 0.000 1.000 155 E CA 1.608 57.971 56.400 -0.061 0.000 0.803 155 E CB -0.030 29.691 29.700 0.036 0.000 0.750 155 E HN 0.220 nan 8.360 nan 0.000 0.448 156 K N 0.328 120.746 120.400 0.030 0.000 2.044 156 K HA -0.148 4.189 4.320 0.027 0.000 0.210 156 K C 1.742 178.355 176.600 0.022 0.000 1.049 156 K CA 1.894 58.200 56.287 0.033 0.000 0.927 156 K CB -0.441 32.079 32.500 0.034 0.000 0.713 156 K HN 0.298 nan 8.250 nan 0.000 0.443 157 C N 0.738 120.046 119.300 0.014 0.000 2.525 157 C HA 0.265 4.742 4.460 0.027 0.000 0.279 157 C C 1.078 176.072 174.990 0.007 0.000 1.437 157 C CA 0.039 59.065 59.018 0.014 0.000 1.704 157 C CB -1.745 26.004 27.740 0.016 0.000 1.672 157 C HN 0.712 nan 8.230 nan 0.000 0.582 158 G N 1.184 109.984 108.800 0.000 0.000 2.393 158 G HA2 -0.240 3.736 3.960 0.027 0.000 0.299 158 G HA3 -0.240 3.736 3.960 0.027 0.000 0.299 158 G C 0.336 175.227 174.900 -0.015 0.000 0.990 158 G CA 0.012 45.111 45.100 -0.003 0.000 1.118 158 G HN 0.442 nan 8.290 nan 0.000 0.513 159 L N -1.022 120.176 121.223 -0.040 0.000 2.567 159 L HA 0.403 4.759 4.340 0.027 0.000 0.225 159 L C 0.927 177.755 176.870 -0.070 0.000 1.119 159 L CA 0.358 55.176 54.840 -0.037 0.000 0.871 159 L CB -0.038 42.006 42.059 -0.026 0.000 1.036 159 L HN 0.305 nan 8.230 nan 0.000 0.459 160 L N 0.400 121.532 121.223 -0.151 0.000 2.287 160 L HA 0.383 4.739 4.340 0.027 0.000 0.287 160 L C 0.474 177.312 176.870 -0.053 0.000 1.022 160 L CA -0.272 54.433 54.840 -0.225 0.000 0.814 160 L CB 1.228 42.852 42.059 -0.726 0.000 1.217 160 L HN 0.219 nan 8.230 nan 0.000 0.420 161 R N 1.617 122.155 120.500 0.062 0.000 2.546 161 R HA 0.448 4.804 4.340 0.027 0.000 0.266 161 R C -0.011 176.443 176.300 0.257 0.000 1.086 161 R CA -0.984 55.203 56.100 0.145 0.000 1.160 161 R CB 0.935 31.282 30.300 0.077 0.000 1.138 161 R HN 0.372 nan 8.270 nan 0.000 0.567 162 K N 0.407 120.901 120.400 0.157 0.000 2.453 162 K HA -0.011 4.325 4.320 0.027 0.000 0.280 162 K C 0.394 177.029 176.600 0.059 0.000 1.045 162 K CA 1.384 57.702 56.287 0.051 0.000 1.059 162 K CB 0.018 32.499 32.500 -0.031 0.000 0.901 162 K HN 0.900 nan 8.250 nan 0.000 0.475 163 G N 2.689 111.521 108.800 0.054 0.000 2.259 163 G HA2 -0.235 3.742 3.960 0.027 0.000 0.217 163 G HA3 -0.235 3.742 3.960 0.027 0.000 0.217 163 G C 0.103 175.004 174.900 0.003 0.000 1.001 163 G CA 0.067 45.184 45.100 0.028 0.000 0.627 163 G HN 0.667 nan 8.290 nan 0.000 0.501 164 T N 1.757 116.345 114.554 0.056 0.000 2.849 164 T HA 0.338 4.705 4.350 0.027 0.000 0.289 164 T C 0.559 175.270 174.700 0.017 0.000 1.010 164 T CA 0.566 62.686 62.100 0.034 0.000 1.161 164 T CB 1.702 70.603 68.868 0.055 0.000 0.989 164 T HN 0.566 nan 8.240 nan 0.000 0.523 165 V N 5.762 125.631 119.914 -0.075 0.000 2.383 165 V HA 0.288 4.425 4.120 0.027 0.000 0.275 165 V C 0.144 176.262 176.094 0.040 0.000 1.036 165 V CA -0.689 61.547 62.300 -0.107 0.000 0.889 165 V CB 1.040 32.635 31.823 -0.380 0.000 0.985 165 V HN 0.581 nan 8.190 nan 0.000 0.459 166 L N 5.730 127.030 121.223 0.128 0.000 2.343 166 L HA 0.616 4.973 4.340 0.027 0.000 0.275 166 L C -0.492 176.481 176.870 0.172 0.000 1.056 166 L CA -0.164 54.769 54.840 0.155 0.000 0.804 166 L CB 1.583 43.772 42.059 0.216 0.000 1.203 166 L HN 0.508 nan 8.230 nan 0.000 0.440 167 L N 3.040 124.356 121.223 0.156 0.000 2.441 167 L HA 0.800 5.156 4.340 0.027 0.000 0.270 167 L C -0.899 175.995 176.870 0.039 0.000 0.973 167 L CA -0.349 54.620 54.840 0.214 0.000 0.842 167 L CB 1.533 43.806 42.059 0.356 0.000 1.239 167 L HN 0.621 nan 8.230 nan 0.000 0.406 168 A N 3.401 126.234 122.820 0.022 0.000 2.291 168 A HA 0.616 4.952 4.320 0.027 0.000 0.311 168 A C -0.822 176.758 177.584 -0.006 0.000 1.224 168 A CA -0.574 51.338 52.037 -0.208 0.000 0.821 168 A CB 0.574 19.400 19.000 -0.291 0.000 1.172 168 A HN 0.671 nan 8.150 nan 0.000 0.494 169 D N 1.579 121.921 120.400 -0.097 0.000 2.329 169 D HA 0.287 4.944 4.640 0.027 0.000 0.246 169 D C 0.043 176.409 176.300 0.110 0.000 1.111 169 D CA 0.538 54.576 54.000 0.064 0.000 0.941 169 D CB 0.213 41.066 40.800 0.089 0.000 1.169 169 D HN 0.640 nan 8.370 nan 0.000 0.441 170 N N 0.690 119.426 118.700 0.060 0.000 2.663 170 N HA -0.167 4.590 4.740 0.027 0.000 0.263 170 N C -0.247 175.228 175.510 -0.059 0.000 1.109 170 N CA 0.128 53.171 53.050 -0.012 0.000 0.701 170 N CB -0.922 37.528 38.487 -0.062 0.000 0.879 170 N HN 0.149 nan 8.380 nan 0.000 0.550 171 V N 0.259 120.183 119.914 0.016 0.000 3.578 171 V HA 0.333 4.469 4.120 0.027 0.000 0.290 171 V C 0.894 177.025 176.094 0.062 0.000 1.376 171 V CA 1.075 63.403 62.300 0.048 0.000 1.083 171 V CB -0.202 31.722 31.823 0.168 0.000 0.911 171 V HN 0.595 nan 8.190 nan 0.000 0.433 172 I N -2.299 118.291 120.570 0.034 0.000 1.556 172 I HA -0.139 4.048 4.170 0.027 0.000 0.310 172 I C -0.126 175.976 176.117 -0.024 0.000 3.209 172 I CA 0.549 61.870 61.300 0.035 0.000 1.061 172 I CB -0.959 37.110 38.000 0.115 0.000 2.593 172 I HN -0.218 nan 8.210 nan 0.000 0.697 173 V N 3.494 123.384 119.914 -0.041 0.000 2.407 173 V HA 0.412 4.549 4.120 0.027 0.000 0.291 173 V C -1.688 174.340 176.094 -0.111 0.000 1.018 173 V CA -0.770 61.485 62.300 -0.075 0.000 0.842 173 V CB 1.606 33.387 31.823 -0.070 0.000 0.996 173 V HN 0.425 nan 8.190 nan 0.000 0.426 174 P HA 0.105 nan 4.420 nan 0.000 0.216 174 P C 0.781 177.990 177.300 -0.153 0.000 1.156 174 P CA 1.001 64.010 63.100 -0.151 0.000 0.855 174 P CB 0.545 32.130 31.700 -0.192 0.000 0.786 175 G N -1.490 107.182 108.800 -0.213 0.000 3.008 175 G HA2 0.456 4.433 3.960 0.027 0.000 0.181 175 G HA3 0.456 4.433 3.960 0.027 0.000 0.181 175 G C -0.369 174.412 174.900 -0.199 0.000 1.309 175 G CA 0.457 45.419 45.100 -0.229 0.000 1.009 175 G HN 0.245 nan 8.290 nan 0.000 0.584 176 T N -2.804 111.621 114.554 -0.215 0.000 4.576 176 T HA -0.133 4.234 4.350 0.027 0.000 0.316 176 T C -1.119 173.607 174.700 0.043 0.000 0.916 176 T CA 1.236 63.250 62.100 -0.144 0.000 2.105 176 T CB -2.021 66.626 68.868 -0.370 0.000 1.902 176 T HN 0.405 nan 8.240 nan 0.000 0.973 177 P HA 0.109 nan 4.420 nan 0.000 0.220 177 P C 1.374 178.716 177.300 0.071 0.000 1.152 177 P CA 1.112 64.238 63.100 0.042 0.000 0.812 177 P CB 0.031 31.736 31.700 0.008 0.000 0.792 178 D N -0.613 119.833 120.400 0.076 0.000 2.078 178 D HA -0.164 4.492 4.640 0.027 0.000 0.193 178 D C 1.740 178.132 176.300 0.152 0.000 0.990 178 D CA 0.953 55.009 54.000 0.094 0.000 0.827 178 D CB -1.286 39.557 40.800 0.073 0.000 0.975 178 D HN 0.065 nan 8.370 nan 0.000 0.451 179 F N 1.298 121.277 119.950 0.048 0.000 2.048 179 F HA -0.308 4.236 4.527 0.028 0.000 0.296 179 F C 2.056 177.908 175.800 0.087 0.000 1.109 179 F CA 1.414 59.468 58.000 0.091 0.000 1.214 179 F CB -0.337 38.728 39.000 0.108 0.000 0.963 179 F HN -0.093 nan 8.300 nan 0.000 0.491 180 L N 0.485 121.791 121.223 0.140 0.000 2.046 180 L HA -0.137 4.220 4.340 0.027 0.000 0.208 180 L C 2.785 179.626 176.870 -0.049 0.000 1.077 180 L CA 1.973 56.819 54.840 0.011 0.000 0.747 180 L CB -1.907 40.222 42.059 0.118 0.000 0.896 180 L HN 0.316 nan 8.230 nan 0.000 0.432 181 A N -1.618 121.209 122.820 0.012 0.000 1.883 181 A HA -0.307 4.029 4.320 0.027 0.000 0.217 181 A C 2.323 179.913 177.584 0.010 0.000 1.186 181 A CA 1.947 53.992 52.037 0.014 0.000 0.624 181 A CB -1.017 18.009 19.000 0.043 0.000 0.822 181 A HN 0.488 nan 8.150 nan 0.000 0.444 182 Y N 1.089 121.325 120.300 -0.105 0.000 2.092 182 Y HA -0.197 4.369 4.550 0.027 0.000 0.282 182 Y C 2.584 178.387 175.900 -0.161 0.000 1.126 182 Y CA 2.596 60.631 58.100 -0.108 0.000 1.111 182 Y CB -0.621 37.783 38.460 -0.093 0.000 0.987 182 Y HN 0.205 nan 8.280 nan 0.000 0.489 183 V N 0.062 119.661 119.914 -0.526 0.000 2.392 183 V HA -0.258 3.879 4.120 0.027 0.000 0.249 183 V C 2.106 178.017 176.094 -0.305 0.000 1.059 183 V CA 2.233 64.139 62.300 -0.656 0.000 1.051 183 V CB -0.818 30.389 31.823 -1.026 0.000 0.658 183 V HN 0.421 nan 8.190 nan 0.000 0.455 184 R N 1.207 121.572 120.500 -0.225 0.000 2.119 184 R HA 0.116 4.473 4.340 0.027 0.000 0.222 184 R C 2.499 178.741 176.300 -0.097 0.000 1.088 184 R CA 1.224 57.255 56.100 -0.115 0.000 0.984 184 R CB -0.724 29.529 30.300 -0.077 0.000 0.884 184 R HN 0.612 nan 8.270 nan 0.000 0.447 185 G N 0.779 109.507 108.800 -0.120 0.000 2.453 185 G HA2 -0.140 3.836 3.960 0.027 0.000 0.215 185 G HA3 -0.140 3.836 3.960 0.027 0.000 0.215 185 G C 0.586 175.414 174.900 -0.121 0.000 1.147 185 G CA -0.041 45.004 45.100 -0.092 0.000 0.802 185 G HN 0.258 nan 8.290 nan 0.000 0.535 186 S N 0.146 115.713 115.700 -0.223 0.000 2.565 186 S HA 0.339 4.825 4.470 0.027 0.000 0.274 186 S C 1.552 176.091 174.600 -0.102 0.000 1.309 186 S CA 0.390 58.464 58.200 -0.211 0.000 1.043 186 S CB 1.402 64.340 63.200 -0.436 0.000 0.939 186 S HN 0.352 nan 8.310 nan 0.000 0.504 187 S N 2.460 118.100 115.700 -0.100 0.000 2.575 187 S HA 0.020 4.507 4.470 0.027 0.000 0.215 187 S C 1.334 175.834 174.600 -0.168 0.000 0.966 187 S CA 0.443 58.584 58.200 -0.099 0.000 0.911 187 S CB -0.392 62.759 63.200 -0.081 0.000 0.780 187 S HN 0.855 nan 8.310 nan 0.000 0.514 188 S N 0.127 115.689 115.700 -0.230 0.000 2.631 188 S HA 0.390 4.876 4.470 0.027 0.000 0.217 188 S C -0.293 173.858 174.600 -0.749 0.000 0.958 188 S CA -0.668 57.232 58.200 -0.501 0.000 0.920 188 S CB -0.697 62.187 63.200 -0.526 0.000 0.776 188 S HN 0.400 nan 8.310 nan 0.000 0.517 189 F N 1.649 121.506 119.950 -0.155 0.000 2.579 189 F HA 0.426 4.969 4.527 0.027 0.000 0.325 189 F C -0.147 175.599 175.800 -0.090 0.000 1.162 189 F CA -1.089 56.858 58.000 -0.089 0.000 0.946 189 F CB 1.619 40.559 39.000 -0.101 0.000 1.211 189 F HN 0.112 nan 8.300 nan 0.000 0.447 190 E N 3.772 124.038 120.200 0.111 0.000 2.194 190 E HA 0.382 4.748 4.350 0.027 0.000 0.284 190 E C -1.199 175.454 176.600 0.088 0.000 1.035 190 E CA -0.193 56.247 56.400 0.067 0.000 0.836 190 E CB 0.827 30.551 29.700 0.040 0.000 1.070 190 E HN 0.673 nan 8.360 nan 0.000 0.401 191 C N 3.501 122.830 119.300 0.048 0.000 2.391 191 C HA 0.611 5.088 4.460 0.027 0.000 0.339 191 C C -0.065 174.927 174.990 0.004 0.000 1.205 191 C CA -0.452 58.585 59.018 0.031 0.000 1.937 191 C CB 1.267 29.005 27.740 -0.003 0.000 2.341 191 C HN 0.703 nan 8.230 nan 0.000 0.516 192 T N 1.640 116.175 114.554 -0.032 0.000 2.916 192 T HA 0.341 4.708 4.350 0.027 0.000 0.298 192 T C -0.985 173.531 174.700 -0.306 0.000 1.031 192 T CA -0.225 61.770 62.100 -0.174 0.000 0.993 192 T CB 0.952 69.673 68.868 -0.246 0.000 1.045 192 T HN 0.757 nan 8.240 nan 0.000 0.454 193 H N 2.175 121.008 119.070 -0.396 0.000 2.457 193 H HA 0.470 5.043 4.556 0.028 0.000 0.335 193 H C -1.534 173.532 175.328 -0.436 0.000 1.115 193 H CA -0.434 55.435 56.048 -0.299 0.000 1.219 193 H CB 0.852 30.551 29.762 -0.104 0.000 1.471 193 H HN 0.565 nan 8.280 nan 0.000 0.491 194 Y N 1.479 121.608 120.300 -0.284 0.000 2.361 194 Y HA 0.190 4.757 4.550 0.029 0.000 0.337 194 Y C 0.467 176.279 175.900 -0.147 0.000 0.965 194 Y CA -0.622 57.416 58.100 -0.102 0.000 1.091 194 Y CB 1.924 40.362 38.460 -0.036 0.000 1.182 194 Y HN 0.449 nan 8.280 nan 0.000 0.450 195 S N 2.123 117.936 115.700 0.187 0.000 2.584 195 S HA 0.697 5.183 4.470 0.027 0.000 0.273 195 S C -0.224 174.461 174.600 0.142 0.000 1.311 195 S CA -0.478 57.828 58.200 0.175 0.000 1.034 195 S CB 0.573 63.890 63.200 0.195 0.000 0.939 195 S HN 0.729 nan 8.310 nan 0.000 0.513 196 S N 1.873 117.656 115.700 0.139 0.000 2.607 196 S HA 0.674 5.160 4.470 0.027 0.000 0.273 196 S C -1.592 173.112 174.600 0.174 0.000 1.148 196 S CA -0.852 57.429 58.200 0.135 0.000 0.833 196 S CB 1.226 64.487 63.200 0.102 0.000 1.130 196 S HN 0.694 nan 8.310 nan 0.000 0.470 197 Y N 0.669 120.974 120.300 0.007 0.000 2.442 197 Y HA 0.715 5.281 4.550 0.026 0.000 0.344 197 Y C -1.739 174.139 175.900 -0.036 0.000 0.976 197 Y CA -1.048 57.044 58.100 -0.012 0.000 1.040 197 Y CB 1.316 39.764 38.460 -0.020 0.000 1.228 197 Y HN 0.827 nan 8.280 nan 0.000 0.451 198 L N 5.645 126.586 121.223 -0.469 0.000 2.307 198 L HA 0.371 4.727 4.340 0.027 0.000 0.284 198 L C 0.832 177.345 176.870 -0.595 0.000 1.023 198 L CA -0.472 54.141 54.840 -0.377 0.000 0.810 198 L CB 1.868 43.782 42.059 -0.242 0.000 1.231 198 L HN 0.763 nan 8.230 nan 0.000 0.423 199 E N 2.089 122.072 120.200 -0.362 0.000 2.017 199 E HA -0.209 4.158 4.350 0.027 0.000 0.193 199 E C 1.329 177.572 176.600 -0.595 0.000 0.997 199 E CA 2.155 58.273 56.400 -0.470 0.000 0.804 199 E CB -0.018 29.286 29.700 -0.659 0.000 0.757 199 E HN 0.577 nan 8.360 nan 0.000 0.448 200 Y N -1.073 119.173 120.300 -0.090 0.000 2.448 200 Y HA 0.144 4.708 4.550 0.024 0.000 0.289 200 Y C 1.979 177.827 175.900 -0.088 0.000 1.114 200 Y CA 0.454 58.513 58.100 -0.067 0.000 1.235 200 Y CB 0.130 38.556 38.460 -0.056 0.000 1.045 200 Y HN 0.037 nan 8.280 nan 0.000 0.554 201 M N -0.207 119.357 119.600 -0.060 0.000 2.595 201 M HA -0.017 4.480 4.480 0.027 0.000 0.248 201 M C 0.210 176.413 176.300 -0.162 0.000 1.119 201 M CA 0.742 55.989 55.300 -0.090 0.000 1.079 201 M CB -0.053 32.485 32.600 -0.104 0.000 1.472 201 M HN -0.077 nan 8.290 nan 0.000 0.501 202 K N 0.733 120.962 120.400 -0.285 0.000 3.177 202 K HA -0.149 4.187 4.320 0.027 0.000 0.266 202 K C -1.177 175.209 176.600 -0.357 0.000 0.937 202 K CA 0.034 56.098 56.287 -0.371 0.000 0.702 202 K CB -1.949 30.517 32.500 -0.058 0.000 1.365 202 K HN 0.216 nan 8.250 nan 0.000 0.466 203 V N -0.200 119.444 119.914 -0.451 0.000 2.581 203 V HA 0.335 4.472 4.120 0.027 0.000 0.303 203 V C 0.794 176.752 176.094 -0.227 0.000 1.041 203 V CA -1.238 60.918 62.300 -0.240 0.000 0.907 203 V CB 1.935 33.669 31.823 -0.149 0.000 0.994 203 V HN 0.001 nan 8.190 nan 0.000 0.442 204 V N 3.373 123.266 119.914 -0.035 0.000 2.529 204 V HA 0.200 4.336 4.120 0.027 0.000 0.292 204 V C 0.152 176.265 176.094 0.032 0.000 1.028 204 V CA 0.649 62.983 62.300 0.058 0.000 1.074 204 V CB 0.935 32.819 31.823 0.102 0.000 0.958 204 V HN 1.081 nan 8.190 nan 0.000 0.481 205 D N 2.400 122.834 120.400 0.057 0.000 2.758 205 D HA 0.841 5.497 4.640 0.027 0.000 0.262 205 D C -0.115 176.258 176.300 0.122 0.000 1.113 205 D CA 0.186 54.221 54.000 0.060 0.000 1.114 205 D CB 2.271 43.079 40.800 0.013 0.000 1.363 205 D HN 0.768 nan 8.370 nan 0.000 0.617 206 G N -0.647 108.216 108.800 0.105 0.000 2.632 206 G HA2 0.524 4.501 3.960 0.027 0.000 0.292 206 G HA3 0.524 4.501 3.960 0.027 0.000 0.292 206 G C -1.952 172.939 174.900 -0.015 0.000 1.465 206 G CA -0.584 44.536 45.100 0.033 0.000 0.824 206 G HN 0.348 nan 8.290 nan 0.000 0.509 207 L N -0.041 121.126 121.223 -0.094 0.000 2.322 207 L HA 0.817 5.173 4.340 0.027 0.000 0.269 207 L C -0.166 176.684 176.870 -0.034 0.000 1.012 207 L CA -0.902 53.959 54.840 0.034 0.000 0.815 207 L CB 2.197 44.355 42.059 0.165 0.000 1.295 207 L HN 0.602 nan 8.230 nan 0.000 0.438 208 E N 1.386 121.665 120.200 0.132 0.000 2.218 208 E HA 0.312 4.679 4.350 0.027 0.000 0.263 208 E C -1.249 175.488 176.600 0.228 0.000 0.879 208 E CA -0.592 55.910 56.400 0.171 0.000 0.762 208 E CB 1.301 31.197 29.700 0.327 0.000 1.166 208 E HN 0.291 nan 8.360 nan 0.000 0.415 209 K N 2.706 123.222 120.400 0.193 0.000 2.227 209 K HA 0.696 5.032 4.320 0.027 0.000 0.280 209 K C -1.412 175.282 176.600 0.158 0.000 1.041 209 K CA -0.496 55.926 56.287 0.224 0.000 0.905 209 K CB 1.033 33.724 32.500 0.319 0.000 1.068 209 K HN 0.524 nan 8.250 nan 0.000 0.470 210 A N 6.336 129.259 122.820 0.171 0.000 2.375 210 A HA 0.418 4.754 4.320 0.027 0.000 0.291 210 A C -0.600 177.161 177.584 0.296 0.000 1.160 210 A CA -0.766 51.377 52.037 0.177 0.000 0.747 210 A CB 0.383 19.377 19.000 -0.010 0.000 1.170 210 A HN 0.747 nan 8.150 nan 0.000 0.458 211 I N 3.134 123.849 120.570 0.243 0.000 2.301 211 I HA 0.110 4.296 4.170 0.027 0.000 0.292 211 I C -0.191 176.041 176.117 0.192 0.000 1.046 211 I CA -0.583 60.815 61.300 0.163 0.000 1.282 211 I CB 0.437 38.472 38.000 0.058 0.000 1.409 211 I HN 0.696 nan 8.210 nan 0.000 0.484 212 Y N 6.711 127.022 120.300 0.018 0.000 2.810 212 Y HA -0.097 4.470 4.550 0.027 0.000 0.332 212 Y C 1.290 177.061 175.900 -0.215 0.000 1.243 212 Y CA 0.565 58.500 58.100 -0.275 0.000 1.537 212 Y CB 0.566 38.890 38.460 -0.227 0.000 1.265 212 Y HN 0.543 nan 8.280 nan 0.000 0.572 213 Q N 3.873 123.235 119.800 -0.729 0.000 2.378 213 Q HA 0.321 4.677 4.340 0.027 0.000 0.216 213 Q C 0.774 176.418 176.000 -0.593 0.000 0.892 213 Q CA 0.754 56.251 55.803 -0.511 0.000 0.931 213 Q CB 0.840 29.362 28.738 -0.360 0.000 1.086 213 Q HN 0.976 nan 8.270 nan 0.000 0.528 214 G N 0.000 108.132 108.800 -1.113 0.000 5.446 214 G HA2 0.000 3.976 3.960 0.027 0.000 0.244 214 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 214 G CA 0.000 44.690 45.100 -0.684 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925