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 1rzf_1_L DATA FIRST_RESID 2 DATA SEQUENCE QSILTQPPSV SAAPGQKVTI ScSGSNIGNN DVSWYQQFPG TVPKLVIYEN DATA SEQUENCE NERPSGIPDR FSGSKSGTSA TLGITGLQTG DEADYYcGTW DSSAVVFGGG DATA SEQUENCE SKVTVLGQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPVKAGVE TTTPSKQSNN KYAASSYLSL TPEQWKSHRS YScQVTHEGS DATA SEQUENCE TVEKTVAPT 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.016 176.000 0.027 0.000 1.003 2 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 2 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 3 S N -0.325 115.401 115.700 0.043 0.000 2.573 3 S HA 0.147 4.617 4.470 -0.000 0.000 0.277 3 S C 1.429 176.047 174.600 0.031 0.000 1.346 3 S CA -0.538 57.694 58.200 0.053 0.000 1.034 3 S CB 0.606 63.859 63.200 0.088 0.000 0.879 3 S HN 0.376 nan 8.310 nan 0.000 0.528 4 I N 0.662 121.242 120.570 0.017 0.000 2.439 4 I HA 0.057 4.227 4.170 -0.000 0.000 0.251 4 I C 0.910 177.026 176.117 -0.001 0.000 1.139 4 I CA 0.978 62.273 61.300 -0.008 0.000 1.438 4 I CB -1.272 36.704 38.000 -0.040 0.000 1.085 4 I HN 0.589 nan 8.210 nan 0.000 0.427 5 L N 0.520 121.751 121.223 0.014 0.000 2.322 5 L HA 0.333 4.673 4.340 -0.000 0.000 0.279 5 L C -0.045 176.849 176.870 0.040 0.000 1.036 5 L CA -0.231 54.618 54.840 0.016 0.000 0.807 5 L CB 1.497 43.557 42.059 0.001 0.000 1.226 5 L HN -0.088 nan 8.230 nan 0.000 0.433 6 T N 2.222 116.801 114.554 0.041 0.000 2.779 6 T HA 0.468 4.817 4.350 -0.000 0.000 0.280 6 T C -0.448 174.295 174.700 0.072 0.000 0.987 6 T CA -0.595 61.537 62.100 0.053 0.000 0.966 6 T CB 1.520 70.413 68.868 0.042 0.000 0.933 6 T HN 0.495 nan 8.240 nan 0.000 0.442 7 Q N 2.607 122.456 119.800 0.081 0.000 2.433 7 Q HA 0.492 4.832 4.340 -0.000 0.000 0.279 7 Q C -2.515 173.531 176.000 0.076 0.000 1.105 7 Q CA -2.404 53.462 55.803 0.104 0.000 0.815 7 Q CB 1.932 30.747 28.738 0.128 0.000 1.403 7 Q HN 0.391 nan 8.270 nan 0.000 0.435 8 P HA 0.069 nan 4.420 nan 0.000 0.275 8 P C -2.176 175.148 177.300 0.040 0.000 1.227 8 P CA -1.187 61.942 63.100 0.049 0.000 0.781 8 P CB 0.879 32.605 31.700 0.042 0.000 0.906 9 P HA -0.107 nan 4.420 nan 0.000 0.218 9 P C 0.280 177.592 177.300 0.019 0.000 1.149 9 P CA 1.276 64.388 63.100 0.021 0.000 0.817 9 P CB 0.254 31.965 31.700 0.019 0.000 0.785 10 S N -2.255 113.457 115.700 0.020 0.000 2.547 10 S HA 0.559 5.029 4.470 -0.000 0.000 0.270 10 S C -1.186 173.423 174.600 0.015 0.000 1.150 10 S CA -0.793 57.419 58.200 0.021 0.000 0.850 10 S CB 2.003 65.213 63.200 0.016 0.000 1.118 10 S HN -0.158 nan 8.310 nan 0.000 0.461 11 V N 1.270 121.193 119.914 0.014 0.000 2.841 11 V HA 0.858 4.978 4.120 -0.000 0.000 0.310 11 V C -0.524 175.572 176.094 0.003 0.000 1.090 11 V CA -0.482 61.817 62.300 -0.002 0.000 0.930 11 V CB 2.190 33.998 31.823 -0.024 0.000 1.014 11 V HN 1.077 nan 8.190 nan 0.000 0.425 12 S N 1.542 117.239 115.700 -0.004 0.000 2.569 12 S HA 0.993 5.463 4.470 -0.000 0.000 0.280 12 S C -0.537 174.059 174.600 -0.007 0.000 1.111 12 S CA -0.186 58.016 58.200 0.003 0.000 0.887 12 S CB 2.127 65.331 63.200 0.007 0.000 1.095 12 S HN 1.414 nan 8.310 nan 0.000 0.476 13 A N 0.797 123.617 122.820 -0.000 0.000 2.566 13 A HA 0.868 5.188 4.320 -0.000 0.000 0.290 13 A C -1.154 176.433 177.584 0.004 0.000 1.071 13 A CA -0.379 51.653 52.037 -0.008 0.000 0.658 13 A CB 0.340 19.323 19.000 -0.028 0.000 1.285 13 A HN 1.249 nan 8.150 nan 0.000 0.427 14 A N 0.465 123.286 122.820 0.000 0.000 2.264 14 A HA 0.852 5.172 4.320 -0.000 0.000 0.304 14 A C -2.679 174.906 177.584 0.002 0.000 1.100 14 A CA -1.775 50.267 52.037 0.009 0.000 0.839 14 A CB -0.232 18.772 19.000 0.006 0.000 1.121 14 A HN 0.492 nan 8.150 nan 0.000 0.496 15 P HA 0.257 nan 4.420 nan 0.000 0.265 15 P C 0.988 178.281 177.300 -0.012 0.000 1.193 15 P CA 2.060 65.161 63.100 0.002 0.000 0.765 15 P CB 0.635 32.342 31.700 0.010 0.000 0.823 16 G N 1.249 110.034 108.800 -0.025 0.000 2.241 16 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 16 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 16 G C 0.303 175.178 174.900 -0.042 0.000 0.998 16 G CA -0.183 44.898 45.100 -0.032 0.000 0.621 16 G HN 0.563 nan 8.290 nan 0.000 0.519 17 Q N -0.055 119.720 119.800 -0.042 0.000 2.272 17 Q HA 0.606 4.945 4.340 -0.000 0.000 0.192 17 Q C 0.118 176.074 176.000 -0.074 0.000 1.059 17 Q CA -0.248 55.526 55.803 -0.050 0.000 1.084 17 Q CB 0.836 29.550 28.738 -0.039 0.000 1.139 17 Q HN 0.305 nan 8.270 nan 0.000 0.593 18 K N 0.474 120.827 120.400 -0.079 0.000 2.259 18 K HA 0.489 4.809 4.320 -0.000 0.000 0.252 18 K C -1.320 175.216 176.600 -0.108 0.000 0.936 18 K CA -0.577 55.646 56.287 -0.107 0.000 0.810 18 K CB 1.518 33.957 32.500 -0.102 0.000 1.143 18 K HN 0.471 nan 8.250 nan 0.000 0.427 19 V N -0.256 119.572 119.914 -0.144 0.000 2.769 19 V HA 0.719 4.839 4.120 -0.000 0.000 0.312 19 V C -0.648 175.339 176.094 -0.178 0.000 1.061 19 V CA -0.646 61.570 62.300 -0.140 0.000 0.931 19 V CB 1.381 33.118 31.823 -0.144 0.000 1.010 19 V HN 0.917 nan 8.190 nan 0.000 0.433 20 T N 1.085 115.550 114.554 -0.149 0.000 2.893 20 T HA 0.811 5.161 4.350 -0.000 0.000 0.293 20 T C -0.782 173.833 174.700 -0.142 0.000 1.027 20 T CA -0.509 61.490 62.100 -0.167 0.000 0.988 20 T CB 1.642 70.439 68.868 -0.117 0.000 1.043 20 T HN 0.726 nan 8.240 nan 0.000 0.461 21 I N 3.082 123.538 120.570 -0.189 0.000 2.418 21 I HA 0.390 4.560 4.170 -0.000 0.000 0.287 21 I C 0.578 176.719 176.117 0.040 0.000 1.008 21 I CA -0.854 60.397 61.300 -0.082 0.000 1.104 21 I CB 2.124 40.057 38.000 -0.112 0.000 1.264 21 I HN 0.922 nan 8.210 nan 0.000 0.438 22 S N 4.459 120.233 115.700 0.124 0.000 2.652 22 S HA 0.556 5.026 4.470 -0.000 0.000 0.270 22 S C -0.447 174.333 174.600 0.299 0.000 1.243 22 S CA -0.638 57.677 58.200 0.192 0.000 0.999 22 S CB 1.922 65.187 63.200 0.108 0.000 0.973 22 S HN 0.763 nan 8.310 nan 0.000 0.544 23 c N 3.050 121.813 118.600 0.273 0.000 2.679 23 c HA 0.697 5.267 4.570 -0.000 0.000 0.354 23 c C -0.211 173.941 174.090 0.103 0.000 1.067 23 c CA -0.229 56.206 56.329 0.178 0.000 1.317 23 c CB -0.080 42.494 42.510 0.107 0.000 1.843 23 c HN 1.090 nan 8.230 nan 0.000 0.459 24 S N 4.392 120.135 115.700 0.071 0.000 2.565 24 S HA 0.952 5.421 4.470 -0.000 0.000 0.290 24 S C 0.232 174.848 174.600 0.027 0.000 1.150 24 S CA 0.234 58.463 58.200 0.049 0.000 1.058 24 S CB 1.909 65.136 63.200 0.045 0.000 1.032 24 S HN 1.425 nan 8.310 nan 0.000 0.510 25 G N 0.605 109.416 108.800 0.019 0.000 3.321 25 G HA2 0.608 4.568 3.960 -0.000 0.000 0.169 25 G HA3 0.608 4.568 3.960 -0.000 0.000 0.169 25 G C 0.203 175.105 174.900 0.003 0.000 1.153 25 G CA 0.180 45.282 45.100 0.004 0.000 1.007 25 G HN 1.466 nan 8.290 nan 0.000 0.668 26 S N -1.288 114.411 115.700 -0.002 0.000 4.257 26 S HA 0.104 4.573 4.470 -0.000 0.000 0.208 26 S C 1.261 175.862 174.600 0.002 0.000 1.152 26 S CA 1.533 59.733 58.200 -0.001 0.000 1.110 26 S CB -0.213 62.982 63.200 -0.009 0.000 1.434 26 S HN 1.612 nan 8.310 nan 0.000 0.509 27 N N 3.321 122.009 118.700 -0.020 0.000 2.468 27 N HA -0.357 4.382 4.740 -0.000 0.000 0.161 27 N C 0.953 176.472 175.510 0.016 0.000 0.341 27 N CA 2.247 55.286 53.050 -0.019 0.000 1.610 27 N CB -2.034 36.417 38.487 -0.060 0.000 1.308 27 N HN 0.518 nan 8.380 nan 0.000 0.404 28 I N 0.647 121.220 120.570 0.005 0.000 2.208 28 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 28 I C 2.719 178.855 176.117 0.031 0.000 1.097 28 I CA 1.864 63.175 61.300 0.018 0.000 1.363 28 I CB -1.076 36.933 38.000 0.015 0.000 1.051 28 I HN 0.670 nan 8.210 nan 0.000 0.413 29 G N 0.569 109.384 108.800 0.026 0.000 2.450 29 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 29 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 29 G C 1.271 176.191 174.900 0.034 0.000 1.130 29 G CA 0.863 45.980 45.100 0.028 0.000 0.760 29 G HN 0.377 nan 8.290 nan 0.000 0.557 30 N N 0.165 118.891 118.700 0.043 0.000 2.194 30 N HA 0.101 4.841 4.740 -0.000 0.000 0.231 30 N C -0.635 174.917 175.510 0.071 0.000 1.247 30 N CA -0.101 52.980 53.050 0.052 0.000 0.884 30 N CB 0.755 39.274 38.487 0.054 0.000 1.146 30 N HN 0.225 nan 8.380 nan 0.000 0.516 31 N N 0.628 119.373 118.700 0.076 0.000 2.284 31 N HA 0.195 4.934 4.740 -0.000 0.000 0.289 31 N C -1.370 174.181 175.510 0.069 0.000 1.179 31 N CA -0.447 52.660 53.050 0.094 0.000 0.774 31 N CB 2.041 40.630 38.487 0.169 0.000 1.548 31 N HN -0.114 nan 8.380 nan 0.000 0.473 32 D N 0.709 121.148 120.400 0.064 0.000 2.382 32 D HA 0.170 4.810 4.640 -0.000 0.000 0.245 32 D C -0.011 176.322 176.300 0.055 0.000 1.120 32 D CA 0.190 54.223 54.000 0.056 0.000 0.890 32 D CB 1.352 42.187 40.800 0.059 0.000 1.201 32 D HN 0.031 nan 8.370 nan 0.000 0.433 33 V N 1.656 121.597 119.914 0.044 0.000 2.532 33 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 33 V C 0.355 176.457 176.094 0.013 0.000 1.041 33 V CA -0.413 61.885 62.300 -0.005 0.000 0.926 33 V CB 1.866 33.678 31.823 -0.019 0.000 0.992 33 V HN 0.474 nan 8.190 nan 0.000 0.457 34 S N 2.083 117.743 115.700 -0.067 0.000 2.600 34 S HA 0.716 5.186 4.470 -0.000 0.000 0.300 34 S C -1.565 172.884 174.600 -0.251 0.000 1.087 34 S CA -0.553 57.617 58.200 -0.050 0.000 0.965 34 S CB 1.584 64.774 63.200 -0.017 0.000 1.089 34 S HN 0.628 nan 8.310 nan 0.000 0.496 35 W N 1.077 122.253 121.300 -0.207 0.000 2.819 35 W HA 0.622 5.281 4.660 -0.000 0.000 0.337 35 W C -1.438 174.858 176.519 -0.373 0.000 1.077 35 W CA -0.512 56.781 57.345 -0.087 0.000 1.226 35 W CB 0.968 30.459 29.460 0.051 0.000 1.419 35 W HN 0.547 nan 8.180 nan 0.000 0.502 36 Y N 1.343 121.916 120.300 0.456 0.000 2.409 36 Y HA 0.372 4.922 4.550 -0.000 0.000 0.343 36 Y C 0.009 176.022 175.900 0.189 0.000 0.973 36 Y CA -1.285 56.980 58.100 0.274 0.000 1.064 36 Y CB 2.075 40.668 38.460 0.221 0.000 1.207 36 Y HN 0.291 nan 8.280 nan 0.000 0.452 37 Q N 3.222 123.068 119.800 0.077 0.000 2.293 37 Q HA 0.391 4.730 4.340 -0.000 0.000 0.261 37 Q C -1.421 174.385 176.000 -0.324 0.000 0.960 37 Q CA -0.819 54.759 55.803 -0.375 0.000 0.882 37 Q CB 1.698 30.166 28.738 -0.450 0.000 1.275 37 Q HN 0.815 nan 8.270 nan 0.000 0.445 38 Q N 4.431 123.968 119.800 -0.439 0.000 2.294 38 Q HA 0.326 4.666 4.340 -0.000 0.000 0.264 38 Q C -1.682 174.148 176.000 -0.284 0.000 0.992 38 Q CA -0.451 55.214 55.803 -0.230 0.000 0.747 38 Q CB 0.984 29.724 28.738 0.004 0.000 1.262 38 Q HN 0.606 nan 8.270 nan 0.000 0.452 39 F N 3.739 123.677 119.950 -0.020 0.000 2.382 39 F HA 0.393 4.920 4.527 -0.000 0.000 0.331 39 F C -1.663 174.155 175.800 0.030 0.000 1.121 39 F CA -1.983 56.023 58.000 0.010 0.000 1.183 39 F CB 0.560 39.568 39.000 0.013 0.000 1.207 39 F HN 0.471 nan 8.300 nan 0.000 0.555 40 P HA 0.024 nan 4.420 nan 0.000 0.261 40 P C 0.424 177.797 177.300 0.121 0.000 1.173 40 P CA 1.093 64.299 63.100 0.176 0.000 0.760 40 P CB 0.250 32.074 31.700 0.208 0.000 0.783 41 G N 1.791 110.645 108.800 0.088 0.000 2.203 41 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.263 41 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.263 41 G C 0.263 175.195 174.900 0.052 0.000 1.012 41 G CA 0.573 45.706 45.100 0.055 0.000 0.749 41 G HN 0.837 nan 8.290 nan 0.000 0.512 42 T N -3.515 111.085 114.554 0.076 0.000 2.916 42 T HA 0.782 5.132 4.350 -0.000 0.000 0.292 42 T C 0.304 175.035 174.700 0.052 0.000 1.064 42 T CA -0.228 61.918 62.100 0.077 0.000 1.011 42 T CB 2.290 71.244 68.868 0.143 0.000 1.152 42 T HN 1.634 nan 8.240 nan 0.000 0.510 43 V N -0.732 119.206 119.914 0.040 0.000 2.775 43 V HA 0.586 4.706 4.120 -0.000 0.000 0.299 43 V C -2.618 173.490 176.094 0.023 0.000 1.062 43 V CA -1.826 60.481 62.300 0.012 0.000 1.063 43 V CB -0.461 31.368 31.823 0.009 0.000 0.994 43 V HN 0.810 nan 8.190 nan 0.000 0.483 44 P HA 0.296 nan 4.420 nan 0.000 0.269 44 P C -0.973 176.385 177.300 0.098 0.000 1.215 44 P CA -0.143 62.972 63.100 0.025 0.000 0.780 44 P CB 0.359 32.029 31.700 -0.049 0.000 0.898 45 K N 1.909 122.388 120.400 0.132 0.000 2.443 45 K HA 0.433 4.753 4.320 -0.000 0.000 0.252 45 K C -1.194 175.494 176.600 0.148 0.000 0.933 45 K CA -0.972 55.390 56.287 0.124 0.000 0.792 45 K CB 0.929 33.463 32.500 0.056 0.000 1.185 45 K HN 0.234 nan 8.250 nan 0.000 0.425 46 L N 5.950 127.249 121.223 0.126 0.000 2.418 46 L HA 0.116 4.456 4.340 -0.000 0.000 0.274 46 L C 0.333 177.163 176.870 -0.066 0.000 1.135 46 L CA 0.468 55.272 54.840 -0.061 0.000 0.870 46 L CB 1.258 43.304 42.059 -0.023 0.000 1.154 46 L HN 0.641 nan 8.230 nan 0.000 0.462 47 V N 3.408 123.268 119.914 -0.090 0.000 3.612 47 V HA 0.476 4.595 4.120 -0.000 0.000 0.268 47 V C 0.501 176.602 176.094 0.012 0.000 1.365 47 V CA -0.019 62.222 62.300 -0.099 0.000 1.044 47 V CB 0.290 31.957 31.823 -0.260 0.000 0.820 47 V HN 0.553 nan 8.190 nan 0.000 0.444 48 I N 1.543 122.170 120.570 0.094 0.000 2.692 48 I HA 0.586 4.756 4.170 -0.000 0.000 0.293 48 I C -1.125 175.124 176.117 0.220 0.000 1.200 48 I CA -0.538 60.864 61.300 0.170 0.000 1.036 48 I CB 2.277 40.413 38.000 0.227 0.000 1.258 48 I HN 0.462 nan 8.210 nan 0.000 0.421 49 Y N 1.864 122.193 120.300 0.048 0.000 2.644 49 Y HA 0.555 5.105 4.550 -0.000 0.000 0.338 49 Y C 0.213 176.144 175.900 0.052 0.000 1.119 49 Y CA -1.395 56.724 58.100 0.031 0.000 1.060 49 Y CB 0.901 39.364 38.460 0.005 0.000 1.294 49 Y HN 0.686 nan 8.280 nan 0.000 0.472 50 E N 2.259 122.453 120.200 -0.010 0.000 2.440 50 E HA -0.352 3.998 4.350 -0.000 0.000 0.246 50 E C -0.053 176.490 176.600 -0.095 0.000 1.165 50 E CA 0.923 57.266 56.400 -0.095 0.000 0.726 50 E CB -1.164 28.387 29.700 -0.249 0.000 1.271 50 E HN 0.839 nan 8.360 nan 0.000 0.397 51 N N -1.422 117.279 118.700 0.002 0.000 1.904 51 N HA -0.274 4.466 4.740 -0.000 0.000 0.217 51 N C 0.587 176.129 175.510 0.053 0.000 1.020 51 N CA 2.420 55.507 53.050 0.061 0.000 3.606 51 N CB -1.331 37.179 38.487 0.039 0.000 0.733 51 N HN 0.567 nan 8.380 nan 0.000 0.351 52 N N 0.335 119.005 118.700 -0.050 0.000 2.232 52 N HA 0.111 4.851 4.740 -0.000 0.000 0.240 52 N C -0.995 174.442 175.510 -0.122 0.000 1.307 52 N CA 0.032 53.050 53.050 -0.054 0.000 0.859 52 N CB 0.336 38.802 38.487 -0.036 0.000 1.260 52 N HN 0.135 nan 8.380 nan 0.000 0.501 53 E N 1.049 121.081 120.200 -0.281 0.000 2.216 53 E HA 0.312 4.662 4.350 -0.000 0.000 0.279 53 E C -0.302 176.176 176.600 -0.204 0.000 0.997 53 E CA -0.310 55.863 56.400 -0.378 0.000 0.817 53 E CB 2.006 31.181 29.700 -0.876 0.000 1.096 53 E HN 0.197 nan 8.360 nan 0.000 0.393 54 R N 2.942 123.439 120.500 -0.006 0.000 2.265 54 R HA 0.331 4.671 4.340 -0.000 0.000 0.319 54 R C -2.165 174.275 176.300 0.232 0.000 1.006 54 R CA -1.716 54.453 56.100 0.113 0.000 0.880 54 R CB 0.703 31.057 30.300 0.090 0.000 1.077 54 R HN 0.184 nan 8.270 nan 0.000 0.454 55 P HA 0.001 nan 4.420 nan 0.000 0.269 55 P C -0.669 176.696 177.300 0.110 0.000 1.209 55 P CA 0.070 63.283 63.100 0.189 0.000 0.776 55 P CB 0.675 32.420 31.700 0.074 0.000 0.876 56 S N 1.567 117.316 115.700 0.081 0.000 2.563 56 S HA 0.298 4.767 4.470 -0.000 0.000 0.294 56 S C 1.509 176.137 174.600 0.047 0.000 1.279 56 S CA 1.102 59.338 58.200 0.060 0.000 1.069 56 S CB -0.532 62.694 63.200 0.043 0.000 0.828 56 S HN 0.911 nan 8.310 nan 0.000 0.497 57 G N 2.378 111.208 108.800 0.050 0.000 2.259 57 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 57 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 57 G C 0.080 175.013 174.900 0.055 0.000 1.001 57 G CA -0.513 44.615 45.100 0.047 0.000 0.627 57 G HN 0.585 nan 8.290 nan 0.000 0.501 58 I N 2.928 123.531 120.570 0.054 0.000 2.496 58 I HA 0.279 4.449 4.170 -0.000 0.000 0.285 58 I C -1.632 174.562 176.117 0.129 0.000 1.080 58 I CA -2.366 58.965 61.300 0.052 0.000 1.404 58 I CB 0.270 38.269 38.000 -0.002 0.000 1.403 58 I HN -0.068 nan 8.210 nan 0.000 0.539 59 P HA -0.017 nan 4.420 nan 0.000 0.266 59 P C 0.391 177.833 177.300 0.237 0.000 1.193 59 P CA -0.010 63.228 63.100 0.231 0.000 0.770 59 P CB 0.430 32.310 31.700 0.301 0.000 0.836 60 D N 2.698 123.175 120.400 0.128 0.000 2.378 60 D HA -0.143 4.497 4.640 -0.000 0.000 0.227 60 D C 1.181 177.507 176.300 0.044 0.000 1.012 60 D CA 0.597 54.649 54.000 0.087 0.000 0.905 60 D CB -0.402 40.425 40.800 0.046 0.000 0.895 60 D HN 0.461 nan 8.370 nan 0.000 0.532 61 R N -0.793 119.714 120.500 0.012 0.000 2.276 61 R HA 0.089 4.429 4.340 -0.000 0.000 0.203 61 R C -0.143 175.992 176.300 -0.274 0.000 1.017 61 R CA 0.018 56.029 56.100 -0.149 0.000 1.010 61 R CB -0.500 29.661 30.300 -0.232 0.000 0.900 61 R HN 0.013 nan 8.270 nan 0.000 0.469 62 F N 1.977 121.901 119.950 -0.042 0.000 2.404 62 F HA 0.325 4.852 4.527 -0.000 0.000 0.345 62 F C 0.479 176.227 175.800 -0.086 0.000 1.110 62 F CA -0.249 57.706 58.000 -0.076 0.000 1.130 62 F CB 1.686 40.666 39.000 -0.033 0.000 1.129 62 F HN 0.100 nan 8.300 nan 0.000 0.500 63 S N 1.513 117.222 115.700 0.015 0.000 2.651 63 S HA 0.980 5.450 4.470 -0.000 0.000 0.279 63 S C -0.696 173.841 174.600 -0.106 0.000 1.148 63 S CA -0.750 57.430 58.200 -0.034 0.000 0.837 63 S CB 1.921 65.084 63.200 -0.060 0.000 1.138 63 S HN 0.951 nan 8.310 nan 0.000 0.478 64 G N -0.046 108.710 108.800 -0.074 0.000 2.690 64 G HA2 0.740 4.700 3.960 -0.000 0.000 0.293 64 G HA3 0.740 4.700 3.960 -0.000 0.000 0.293 64 G C -1.024 173.874 174.900 -0.002 0.000 1.399 64 G CA -0.298 44.758 45.100 -0.073 0.000 0.890 64 G HN 1.695 nan 8.290 nan 0.000 0.485 65 S N -0.108 115.621 115.700 0.048 0.000 2.596 65 S HA 0.835 5.304 4.470 -0.000 0.000 0.270 65 S C -1.511 173.155 174.600 0.110 0.000 1.155 65 S CA -0.923 57.310 58.200 0.055 0.000 0.827 65 S CB 2.749 65.961 63.200 0.020 0.000 1.130 65 S HN 0.786 nan 8.310 nan 0.000 0.467 66 K N 0.671 121.120 120.400 0.081 0.000 2.535 66 K HA 0.556 4.876 4.320 -0.000 0.000 0.251 66 K C -1.894 174.739 176.600 0.056 0.000 0.942 66 K CA -0.214 56.125 56.287 0.087 0.000 0.798 66 K CB 2.092 34.645 32.500 0.088 0.000 1.267 66 K HN 0.793 nan 8.250 nan 0.000 0.434 67 S N 2.672 118.403 115.700 0.053 0.000 2.779 67 S HA 0.622 5.092 4.470 -0.000 0.000 0.293 67 S C 0.183 174.804 174.600 0.036 0.000 1.150 67 S CA 0.688 58.910 58.200 0.037 0.000 1.057 67 S CB 0.581 63.800 63.200 0.031 0.000 1.021 67 S HN 1.096 nan 8.310 nan 0.000 0.485 68 G N 3.842 112.661 108.800 0.030 0.000 2.561 68 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.289 68 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.289 68 G C 0.784 175.702 174.900 0.031 0.000 1.169 68 G CA 0.945 46.062 45.100 0.027 0.000 0.980 68 G HN 1.768 nan 8.290 nan 0.000 0.550 69 T N -2.058 112.514 114.554 0.029 0.000 3.206 69 T HA 0.613 4.963 4.350 -0.000 0.000 0.253 69 T C 0.555 175.277 174.700 0.036 0.000 1.042 69 T CA 1.214 63.331 62.100 0.028 0.000 0.931 69 T CB 0.245 69.125 68.868 0.020 0.000 1.029 69 T HN 1.427 nan 8.240 nan 0.000 0.564 70 S N -0.038 115.692 115.700 0.049 0.000 2.570 70 S HA 0.829 5.299 4.470 -0.000 0.000 0.286 70 S C -1.080 173.580 174.600 0.100 0.000 1.099 70 S CA -0.413 57.828 58.200 0.069 0.000 0.913 70 S CB 1.559 64.798 63.200 0.065 0.000 1.085 70 S HN 0.749 nan 8.310 nan 0.000 0.480 71 A N 1.965 124.879 122.820 0.157 0.000 2.479 71 A HA 0.916 5.236 4.320 -0.000 0.000 0.296 71 A C -0.809 176.987 177.584 0.354 0.000 1.121 71 A CA -0.652 51.534 52.037 0.248 0.000 0.743 71 A CB 1.804 20.979 19.000 0.292 0.000 1.323 71 A HN 0.703 nan 8.150 nan 0.000 0.415 72 T N 0.663 115.407 114.554 0.316 0.000 2.933 72 T HA 0.537 4.887 4.350 -0.000 0.000 0.305 72 T C -1.416 173.149 174.700 -0.225 0.000 1.092 72 T CA -0.294 61.877 62.100 0.118 0.000 1.008 72 T CB 1.375 70.250 68.868 0.012 0.000 1.102 72 T HN 0.810 nan 8.240 nan 0.000 0.469 73 L N 2.345 123.124 121.223 -0.740 0.000 2.322 73 L HA 0.870 5.210 4.340 -0.000 0.000 0.281 73 L C 0.024 176.558 176.870 -0.559 0.000 1.014 73 L CA 0.075 54.277 54.840 -1.063 0.000 0.815 73 L CB 1.151 42.074 42.059 -1.893 0.000 1.247 73 L HN 0.797 nan 8.230 nan 0.000 0.421 74 G N 5.465 114.030 108.800 -0.390 0.000 2.495 74 G HA2 0.685 4.645 3.960 -0.000 0.000 0.318 74 G HA3 0.685 4.645 3.960 -0.000 0.000 0.318 74 G C -1.265 173.445 174.900 -0.316 0.000 1.257 74 G CA -0.490 44.433 45.100 -0.294 0.000 0.962 74 G HN 0.592 nan 8.290 nan 0.000 0.483 75 I N 1.873 122.235 120.570 -0.347 0.000 2.476 75 I HA 0.237 4.407 4.170 -0.000 0.000 0.281 75 I C -0.046 175.874 176.117 -0.330 0.000 1.040 75 I CA -0.472 60.544 61.300 -0.473 0.000 1.094 75 I CB 2.038 39.706 38.000 -0.554 0.000 1.219 75 I HN 0.289 nan 8.210 nan 0.000 0.450 76 T N 3.238 117.619 114.554 -0.289 0.000 2.918 76 T HA 0.405 4.755 4.350 -0.000 0.000 0.283 76 T C 0.919 175.511 174.700 -0.180 0.000 1.001 76 T CA 0.149 62.136 62.100 -0.190 0.000 1.041 76 T CB 1.434 70.218 68.868 -0.140 0.000 1.028 76 T HN 0.963 nan 8.240 nan 0.000 0.511 77 G N 1.482 110.209 108.800 -0.122 0.000 2.371 77 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.299 77 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.299 77 G C 0.042 174.880 174.900 -0.104 0.000 1.014 77 G CA -0.184 44.860 45.100 -0.094 0.000 1.097 77 G HN 0.725 nan 8.290 nan 0.000 0.512 78 L N -0.255 120.902 121.223 -0.110 0.000 2.640 78 L HA 0.249 4.589 4.340 -0.000 0.000 0.280 78 L C 0.678 177.526 176.870 -0.038 0.000 1.229 78 L CA 1.056 55.839 54.840 -0.095 0.000 0.919 78 L CB 0.401 42.415 42.059 -0.074 0.000 1.168 78 L HN 0.560 nan 8.230 nan 0.000 0.496 79 Q N 1.824 121.619 119.800 -0.010 0.000 2.297 79 Q HA 0.290 4.630 4.340 -0.000 0.000 0.268 79 Q C 1.135 177.180 176.000 0.075 0.000 1.045 79 Q CA 0.085 55.907 55.803 0.032 0.000 0.861 79 Q CB 1.726 30.491 28.738 0.045 0.000 1.344 79 Q HN 0.797 nan 8.270 nan 0.000 0.452 80 T N -2.487 112.108 114.554 0.070 0.000 2.849 80 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 80 T C 1.529 176.311 174.700 0.137 0.000 1.066 80 T CA 1.216 63.371 62.100 0.092 0.000 1.130 80 T CB -0.376 68.519 68.868 0.045 0.000 0.864 80 T HN 0.797 nan 8.240 nan 0.000 0.481 81 G N 0.838 109.717 108.800 0.131 0.000 2.776 81 G HA2 0.021 3.980 3.960 -0.000 0.000 0.209 81 G HA3 0.021 3.980 3.960 -0.000 0.000 0.209 81 G C 0.823 175.948 174.900 0.376 0.000 1.145 81 G CA 0.243 45.447 45.100 0.175 0.000 0.791 81 G HN 0.460 nan 8.290 nan 0.000 0.530 82 D N -0.133 120.478 120.400 0.352 0.000 2.349 82 D HA 0.041 4.681 4.640 -0.000 0.000 0.214 82 D C 0.752 177.324 176.300 0.453 0.000 1.063 82 D CA -0.068 54.201 54.000 0.448 0.000 0.847 82 D CB 0.347 41.308 40.800 0.269 0.000 0.933 82 D HN 0.416 nan 8.370 nan 0.000 0.513 83 E N 0.947 121.387 120.200 0.400 0.000 2.292 83 E HA 0.317 4.667 4.350 -0.000 0.000 0.265 83 E C -0.518 176.300 176.600 0.363 0.000 1.093 83 E CA -0.233 56.378 56.400 0.352 0.000 0.922 83 E CB 0.246 30.140 29.700 0.323 0.000 1.001 83 E HN 0.132 nan 8.360 nan 0.000 0.444 84 A N 4.466 127.417 122.820 0.220 0.000 2.467 84 A HA 0.366 4.686 4.320 -0.000 0.000 0.301 84 A C -1.627 175.893 177.584 -0.107 0.000 1.126 84 A CA -0.954 51.035 52.037 -0.081 0.000 0.632 84 A CB 1.104 19.663 19.000 -0.734 0.000 1.331 84 A HN 0.548 nan 8.150 nan 0.000 0.482 85 D N -0.013 120.221 120.400 -0.277 0.000 2.163 85 D HA 0.642 5.282 4.640 -0.000 0.000 0.248 85 D C -1.532 174.507 176.300 -0.435 0.000 1.035 85 D CA 0.705 54.581 54.000 -0.207 0.000 0.872 85 D CB 0.976 41.696 40.800 -0.133 0.000 1.183 85 D HN 0.331 nan 8.370 nan 0.000 0.445 86 Y N 0.869 121.078 120.300 -0.152 0.000 2.425 86 Y HA 0.422 4.972 4.550 -0.000 0.000 0.344 86 Y C -0.634 175.236 175.900 -0.050 0.000 0.969 86 Y CA -0.862 57.261 58.100 0.038 0.000 1.052 86 Y CB 1.359 39.913 38.460 0.156 0.000 1.215 86 Y HN 0.244 nan 8.280 nan 0.000 0.451 87 Y N 1.144 121.709 120.300 0.441 0.000 2.446 87 Y HA 0.541 5.091 4.550 -0.000 0.000 0.345 87 Y C -0.212 175.858 175.900 0.283 0.000 0.984 87 Y CA -1.045 57.250 58.100 0.325 0.000 1.058 87 Y CB 1.790 40.353 38.460 0.172 0.000 1.220 87 Y HN 0.709 nan 8.280 nan 0.000 0.455 88 c N 2.135 120.770 118.600 0.060 0.000 2.366 88 c HA 0.980 5.550 4.570 -0.000 0.000 0.345 88 c C 0.303 174.358 174.090 -0.060 0.000 1.209 88 c CA -0.046 55.926 56.329 -0.594 0.000 2.050 88 c CB -0.206 41.584 42.510 -1.200 0.000 2.359 88 c HN 1.013 nan 8.230 nan 0.000 0.527 89 G N 2.525 111.252 108.800 -0.121 0.000 2.696 89 G HA2 0.720 4.680 3.960 -0.000 0.000 0.295 89 G HA3 0.720 4.680 3.960 -0.000 0.000 0.295 89 G C -1.105 173.713 174.900 -0.136 0.000 1.398 89 G CA -0.050 44.972 45.100 -0.129 0.000 0.920 89 G HN 1.028 nan 8.290 nan 0.000 0.492 90 T N -0.493 113.971 114.554 -0.151 0.000 2.718 90 T HA 0.493 4.842 4.350 -0.000 0.000 0.306 90 T C -1.904 172.808 174.700 0.019 0.000 1.485 90 T CA -0.626 61.454 62.100 -0.033 0.000 0.997 90 T CB 1.249 70.103 68.868 -0.023 0.000 1.504 90 T HN 0.645 nan 8.240 nan 0.000 0.497 91 W N 2.805 124.049 121.300 -0.093 0.000 2.316 91 W HA 0.478 5.138 4.660 -0.000 0.000 0.321 91 W C -0.928 175.552 176.519 -0.065 0.000 1.203 91 W CA -0.180 57.117 57.345 -0.081 0.000 1.214 91 W CB 1.046 30.474 29.460 -0.053 0.000 1.169 91 W HN 0.612 nan 8.180 nan 0.000 0.561 92 D N 3.088 123.079 120.400 -0.683 0.000 2.414 92 D HA 0.146 4.786 4.640 -0.000 0.000 0.232 92 D C 0.479 176.385 176.300 -0.657 0.000 1.070 92 D CA -0.185 53.524 54.000 -0.485 0.000 0.839 92 D CB 1.863 42.438 40.800 -0.375 0.000 1.079 92 D HN 0.298 nan 8.370 nan 0.000 0.521 93 S N 1.435 116.993 115.700 -0.236 0.000 2.447 93 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 93 S C 1.802 176.353 174.600 -0.081 0.000 1.006 93 S CA 0.984 59.159 58.200 -0.041 0.000 0.957 93 S CB 0.017 63.283 63.200 0.110 0.000 0.773 93 S HN 0.640 nan 8.310 nan 0.000 0.507 94 S N 1.294 116.922 115.700 -0.121 0.000 2.607 94 S HA 0.573 5.043 4.470 -0.000 0.000 0.224 94 S C 0.615 175.138 174.600 -0.127 0.000 0.969 94 S CA 0.224 58.369 58.200 -0.091 0.000 0.927 94 S CB -0.644 62.512 63.200 -0.074 0.000 0.772 94 S HN 0.963 nan 8.310 nan 0.000 0.533 95 A N -0.661 121.313 122.820 -1.411 0.000 2.437 95 A HA 0.047 4.367 4.320 -0.000 0.000 0.686 95 A C -0.234 176.885 177.584 -0.775 0.000 0.140 95 A CA -0.236 51.283 52.037 -0.863 0.000 0.026 95 A CB -1.514 17.261 19.000 -0.375 0.000 3.974 95 A HN 0.912 nan 8.150 nan 0.000 0.548 96 V N 1.249 121.010 119.914 -0.256 0.000 2.649 96 V HA 0.511 4.631 4.120 -0.000 0.000 0.292 96 V C 0.776 176.691 176.094 -0.299 0.000 1.055 96 V CA 0.392 62.587 62.300 -0.175 0.000 1.023 96 V CB 1.248 32.997 31.823 -0.124 0.000 0.992 96 V HN 1.977 nan 8.190 nan 0.000 0.480 97 V N 2.359 122.075 119.914 -0.330 0.000 2.709 97 V HA 0.689 4.809 4.120 -0.000 0.000 0.308 97 V C -0.974 174.936 176.094 -0.307 0.000 1.062 97 V CA -0.840 61.305 62.300 -0.258 0.000 0.901 97 V CB 1.644 33.369 31.823 -0.164 0.000 1.003 97 V HN 0.529 nan 8.190 nan 0.000 0.425 98 F N 1.870 121.792 119.950 -0.046 0.000 2.483 98 F HA 0.848 5.375 4.527 -0.000 0.000 0.329 98 F C 1.298 177.109 175.800 0.019 0.000 1.064 98 F CA 0.074 58.063 58.000 -0.018 0.000 0.986 98 F CB 2.007 40.980 39.000 -0.045 0.000 1.218 98 F HN 0.890 nan 8.300 nan 0.000 0.484 99 G N -0.076 108.901 108.800 0.294 0.000 2.580 99 G HA2 0.384 4.344 3.960 -0.000 0.000 0.278 99 G HA3 0.384 4.344 3.960 -0.000 0.000 0.278 99 G C 0.892 175.953 174.900 0.269 0.000 1.212 99 G CA -0.321 44.892 45.100 0.190 0.000 0.939 99 G HN 0.906 nan 8.290 nan 0.000 0.513 100 G N -1.428 107.480 108.800 0.179 0.000 2.679 100 G HA2 0.465 4.425 3.960 -0.000 0.000 0.212 100 G HA3 0.465 4.425 3.960 -0.000 0.000 0.212 100 G C 0.976 175.969 174.900 0.155 0.000 1.137 100 G CA 0.964 46.172 45.100 0.179 0.000 0.787 100 G HN 1.960 nan 8.290 nan 0.000 0.534 101 G N -1.481 107.323 108.800 0.006 0.000 2.719 101 G HA2 0.183 4.143 3.960 -0.000 0.000 0.686 101 G HA3 0.183 4.143 3.960 -0.000 0.000 0.686 101 G C -0.570 174.207 174.900 -0.205 0.000 1.201 101 G CA -0.296 44.504 45.100 -0.499 0.000 0.768 101 G HN 0.808 nan 8.290 nan 0.000 0.629 102 S N 1.203 116.799 115.700 -0.173 0.000 2.557 102 S HA 0.590 5.059 4.470 -0.000 0.000 0.291 102 S C -0.119 174.496 174.600 0.025 0.000 1.116 102 S CA -0.983 57.211 58.200 -0.010 0.000 0.992 102 S CB 1.819 65.068 63.200 0.080 0.000 1.028 102 S HN 0.706 nan 8.310 nan 0.000 0.484 103 K N 1.879 122.297 120.400 0.031 0.000 2.258 103 K HA 0.470 4.790 4.320 -0.000 0.000 0.284 103 K C -0.917 175.743 176.600 0.100 0.000 1.051 103 K CA -0.523 55.803 56.287 0.064 0.000 0.923 103 K CB 1.177 33.701 32.500 0.040 0.000 1.046 103 K HN 0.295 nan 8.250 nan 0.000 0.474 104 V N 3.314 123.330 119.914 0.171 0.000 2.370 104 V HA 0.172 4.292 4.120 -0.000 0.000 0.279 104 V C -0.096 176.082 176.094 0.139 0.000 1.029 104 V CA -0.496 61.891 62.300 0.145 0.000 0.870 104 V CB 1.529 33.464 31.823 0.188 0.000 0.984 104 V HN 0.752 nan 8.190 nan 0.000 0.451 105 T N 4.630 119.239 114.554 0.091 0.000 2.797 105 T HA 0.472 4.822 4.350 -0.000 0.000 0.279 105 T C -0.255 174.499 174.700 0.089 0.000 0.991 105 T CA -0.350 61.807 62.100 0.094 0.000 0.979 105 T CB 1.626 70.525 68.868 0.052 0.000 0.943 105 T HN 0.315 nan 8.240 nan 0.000 0.444 106 V N 5.635 125.624 119.914 0.125 0.000 2.334 106 V HA 0.313 4.433 4.120 -0.000 0.000 0.267 106 V C 0.393 176.551 176.094 0.108 0.000 1.040 106 V CA -0.686 61.677 62.300 0.106 0.000 0.866 106 V CB 0.170 32.067 31.823 0.124 0.000 1.019 106 V HN 0.724 nan 8.190 nan 0.000 0.468 107 L N 3.716 124.981 121.223 0.070 0.000 2.472 107 L HA 0.544 4.884 4.340 -0.000 0.000 0.260 107 L C 1.579 178.488 176.870 0.066 0.000 1.209 107 L CA 0.648 55.525 54.840 0.062 0.000 0.817 107 L CB 0.117 42.197 42.059 0.034 0.000 1.106 107 L HN 0.833 nan 8.230 nan 0.000 0.479 108 G N -0.155 108.683 108.800 0.064 0.000 2.184 108 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 108 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 108 G C 0.251 175.197 174.900 0.077 0.000 0.975 108 G CA -0.122 45.013 45.100 0.058 0.000 0.642 108 G HN 0.628 nan 8.290 nan 0.000 0.536 109 Q N 0.439 120.312 119.800 0.121 0.000 2.354 109 Q HA 0.422 4.762 4.340 -0.000 0.000 0.244 109 Q C -2.183 173.905 176.000 0.147 0.000 0.969 109 Q CA -1.455 54.425 55.803 0.130 0.000 0.885 109 Q CB 0.457 29.306 28.738 0.185 0.000 1.241 109 Q HN 0.203 nan 8.270 nan 0.000 0.461 110 P HA 0.023 nan 4.420 nan 0.000 0.268 110 P C -0.926 176.489 177.300 0.192 0.000 1.204 110 P CA 0.218 63.382 63.100 0.106 0.000 0.768 110 P CB 0.567 32.300 31.700 0.056 0.000 0.842 111 K N 1.472 121.994 120.400 0.203 0.000 2.098 111 K HA 0.707 5.027 4.320 -0.000 0.000 0.257 111 K C -0.384 176.373 176.600 0.261 0.000 0.999 111 K CA -0.718 55.747 56.287 0.297 0.000 0.924 111 K CB 1.156 33.793 32.500 0.227 0.000 1.028 111 K HN 0.420 nan 8.250 nan 0.000 0.466 112 A N 1.211 124.230 122.820 0.331 0.000 2.335 112 A HA 0.613 4.933 4.320 -0.000 0.000 0.304 112 A C -0.718 176.955 177.584 0.149 0.000 1.118 112 A CA -0.753 51.409 52.037 0.208 0.000 0.757 112 A CB 1.234 20.345 19.000 0.184 0.000 1.188 112 A HN 0.728 nan 8.150 nan 0.000 0.460 113 A N 4.287 127.168 122.820 0.102 0.000 2.407 113 A HA 0.691 5.010 4.320 -0.000 0.000 0.248 113 A C -2.221 175.359 177.584 -0.006 0.000 1.082 113 A CA -1.295 50.764 52.037 0.038 0.000 0.785 113 A CB -0.249 18.788 19.000 0.061 0.000 1.020 113 A HN 0.618 nan 8.150 nan 0.000 0.489 114 P HA 0.117 nan 4.420 nan 0.000 0.275 114 P C -0.334 176.978 177.300 0.020 0.000 1.227 114 P CA -0.025 63.091 63.100 0.026 0.000 0.781 114 P CB 1.185 32.820 31.700 -0.108 0.000 0.906 115 S N 2.073 117.806 115.700 0.055 0.000 2.438 115 S HA 0.397 4.867 4.470 -0.000 0.000 0.293 115 S C -0.479 174.126 174.600 0.008 0.000 1.141 115 S CA -0.544 57.668 58.200 0.020 0.000 1.080 115 S CB -0.155 63.059 63.200 0.024 0.000 0.978 115 S HN 0.211 nan 8.310 nan 0.000 0.479 116 V N 5.012 124.907 119.914 -0.032 0.000 2.540 116 V HA 0.559 4.679 4.120 -0.000 0.000 0.302 116 V C -0.088 175.952 176.094 -0.090 0.000 1.035 116 V CA -0.656 61.607 62.300 -0.061 0.000 0.873 116 V CB 2.032 33.797 31.823 -0.098 0.000 0.992 116 V HN 0.913 nan 8.190 nan 0.000 0.428 117 T N 5.783 120.275 114.554 -0.104 0.000 2.841 117 T HA 0.603 4.953 4.350 -0.000 0.000 0.285 117 T C -1.006 173.559 174.700 -0.225 0.000 0.991 117 T CA -0.283 61.699 62.100 -0.196 0.000 0.966 117 T CB 1.411 70.160 68.868 -0.198 0.000 0.962 117 T HN 0.431 nan 8.240 nan 0.000 0.438 118 L N 4.342 125.393 121.223 -0.287 0.000 2.325 118 L HA 0.723 5.062 4.340 -0.000 0.000 0.281 118 L C -1.692 175.031 176.870 -0.244 0.000 1.004 118 L CA -0.592 54.147 54.840 -0.168 0.000 0.823 118 L CB 0.416 42.426 42.059 -0.081 0.000 1.236 118 L HN 0.538 nan 8.230 nan 0.000 0.415 119 F N 6.599 126.563 119.950 0.024 0.000 2.443 119 F HA 0.670 5.197 4.527 -0.000 0.000 0.335 119 F C -1.851 173.927 175.800 -0.037 0.000 1.104 119 F CA -1.551 56.452 58.000 0.005 0.000 1.013 119 F CB 1.491 40.485 39.000 -0.010 0.000 1.136 119 F HN 0.439 nan 8.300 nan 0.000 0.470 120 P HA 0.301 nan 4.420 nan 0.000 0.279 120 P C -2.793 174.342 177.300 -0.275 0.000 1.276 120 P CA -1.968 61.029 63.100 -0.172 0.000 0.801 120 P CB 0.376 32.078 31.700 0.003 0.000 1.127 121 P HA 0.054 nan 4.420 nan 0.000 0.268 121 P C 0.191 177.352 177.300 -0.232 0.000 1.205 121 P CA 0.261 63.090 63.100 -0.451 0.000 0.771 121 P CB 0.127 31.409 31.700 -0.697 0.000 0.858 122 S N 0.843 116.460 115.700 -0.139 0.000 2.603 122 S HA 0.150 4.620 4.470 -0.000 0.000 0.268 122 S C 1.244 175.818 174.600 -0.044 0.000 1.317 122 S CA -0.287 57.873 58.200 -0.067 0.000 1.012 122 S CB 0.598 63.758 63.200 -0.066 0.000 0.926 122 S HN 0.304 nan 8.310 nan 0.000 0.539 123 S N 1.420 117.118 115.700 -0.003 0.000 2.370 123 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 123 S C 1.722 176.323 174.600 0.001 0.000 1.033 123 S CA 1.699 59.910 58.200 0.018 0.000 1.011 123 S CB -0.603 62.617 63.200 0.032 0.000 0.852 123 S HN 0.841 nan 8.310 nan 0.000 0.457 124 E N 1.193 121.386 120.200 -0.012 0.000 2.085 124 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 124 E C 2.043 178.627 176.600 -0.027 0.000 0.994 124 E CA 1.168 57.558 56.400 -0.018 0.000 0.801 124 E CB -0.163 29.523 29.700 -0.024 0.000 0.743 124 E HN 0.627 nan 8.360 nan 0.000 0.453 125 E N 0.348 120.521 120.200 -0.044 0.000 2.072 125 E HA -0.160 4.189 4.350 -0.000 0.000 0.191 125 E C 1.939 178.512 176.600 -0.044 0.000 0.985 125 E CA 0.708 57.075 56.400 -0.056 0.000 0.801 125 E CB -0.060 29.588 29.700 -0.086 0.000 0.750 125 E HN 0.218 nan 8.360 nan 0.000 0.452 126 L N 0.532 121.733 121.223 -0.036 0.000 2.083 126 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 126 L C 2.547 179.425 176.870 0.013 0.000 1.083 126 L CA 1.277 56.115 54.840 -0.003 0.000 0.752 126 L CB -0.289 41.792 42.059 0.036 0.000 0.899 126 L HN 0.209 nan 8.230 nan 0.000 0.433 127 Q N -0.563 119.242 119.800 0.008 0.000 2.436 127 Q HA -0.046 4.294 4.340 -0.000 0.000 0.209 127 Q C 1.772 177.773 176.000 0.002 0.000 0.965 127 Q CA 0.955 56.764 55.803 0.010 0.000 0.910 127 Q CB 0.006 28.749 28.738 0.008 0.000 0.980 127 Q HN 0.510 nan 8.270 nan 0.000 0.491 128 A N 0.561 123.376 122.820 -0.008 0.000 2.379 128 A HA 0.077 4.397 4.320 -0.000 0.000 0.236 128 A C -0.059 177.518 177.584 -0.012 0.000 1.272 128 A CA -0.313 51.716 52.037 -0.013 0.000 0.886 128 A CB 0.212 19.198 19.000 -0.023 0.000 0.962 128 A HN 0.332 nan 8.150 nan 0.000 0.504 129 N N -0.352 118.346 118.700 -0.004 0.000 2.747 129 N HA -0.116 4.624 4.740 -0.000 0.000 0.249 129 N C -0.631 174.873 175.510 -0.010 0.000 1.107 129 N CA 1.247 54.298 53.050 0.002 0.000 0.707 129 N CB -0.780 37.709 38.487 0.003 0.000 1.054 129 N HN 0.480 nan 8.380 nan 0.000 0.555 130 K N -0.003 120.381 120.400 -0.025 0.000 2.433 130 K HA 0.879 5.199 4.320 -0.000 0.000 0.252 130 K C -0.591 175.963 176.600 -0.076 0.000 1.015 130 K CA -0.534 55.724 56.287 -0.048 0.000 0.860 130 K CB 2.496 34.961 32.500 -0.058 0.000 1.359 130 K HN 0.124 nan 8.250 nan 0.000 0.452 131 A N 0.775 123.528 122.820 -0.112 0.000 2.480 131 A HA 0.587 4.907 4.320 -0.000 0.000 0.289 131 A C -1.240 176.209 177.584 -0.225 0.000 1.044 131 A CA -0.530 51.389 52.037 -0.196 0.000 0.761 131 A CB 1.171 20.056 19.000 -0.192 0.000 1.289 131 A HN 0.450 nan 8.150 nan 0.000 0.401 132 T N 2.768 117.176 114.554 -0.244 0.000 2.879 132 T HA 0.558 4.908 4.350 -0.000 0.000 0.290 132 T C -0.784 173.789 174.700 -0.211 0.000 0.993 132 T CA -0.330 61.654 62.100 -0.193 0.000 0.975 132 T CB 0.957 69.778 68.868 -0.077 0.000 0.981 132 T HN 0.412 nan 8.240 nan 0.000 0.439 133 L N 3.200 124.280 121.223 -0.239 0.000 2.307 133 L HA 0.600 4.940 4.340 -0.000 0.000 0.282 133 L C -0.305 176.601 176.870 0.059 0.000 1.051 133 L CA -0.445 54.321 54.840 -0.124 0.000 0.804 133 L CB 1.498 43.485 42.059 -0.119 0.000 1.197 133 L HN 0.422 nan 8.230 nan 0.000 0.431 134 V N 2.172 122.183 119.914 0.161 0.000 2.378 134 V HA 0.302 4.422 4.120 -0.000 0.000 0.288 134 V C -0.522 175.665 176.094 0.156 0.000 1.016 134 V CA -0.617 61.739 62.300 0.094 0.000 0.840 134 V CB 1.582 33.474 31.823 0.116 0.000 0.994 134 V HN 0.851 nan 8.190 nan 0.000 0.431 135 c N 7.665 126.315 118.600 0.083 0.000 2.271 135 c HA 0.656 5.226 4.570 -0.000 0.000 0.323 135 c C -0.184 173.875 174.090 -0.052 0.000 1.245 135 c CA -0.564 55.768 56.329 0.005 0.000 1.548 135 c CB -0.850 41.597 42.510 -0.105 0.000 2.214 135 c HN 0.841 nan 8.230 nan 0.000 0.477 136 L N 7.506 128.723 121.223 -0.010 0.000 2.282 136 L HA 0.611 4.951 4.340 -0.000 0.000 0.288 136 L C -0.369 176.518 176.870 0.028 0.000 1.033 136 L CA -0.311 54.543 54.840 0.023 0.000 0.807 136 L CB 1.161 43.272 42.059 0.087 0.000 1.209 136 L HN 0.532 nan 8.230 nan 0.000 0.423 137 I N 2.845 123.461 120.570 0.076 0.000 2.436 137 I HA 0.503 4.673 4.170 -0.000 0.000 0.289 137 I C -0.019 176.257 176.117 0.264 0.000 1.010 137 I CA -0.101 61.282 61.300 0.138 0.000 1.098 137 I CB 1.954 40.019 38.000 0.109 0.000 1.266 137 I HN 0.672 nan 8.210 nan 0.000 0.434 138 S N 2.467 118.303 115.700 0.226 0.000 2.685 138 S HA 0.499 4.969 4.470 -0.000 0.000 0.282 138 S C -0.501 174.159 174.600 0.099 0.000 1.159 138 S CA -0.740 57.537 58.200 0.127 0.000 0.833 138 S CB 2.000 65.227 63.200 0.045 0.000 1.151 138 S HN 0.700 nan 8.310 nan 0.000 0.485 139 D N 0.114 120.480 120.400 -0.056 0.000 2.837 139 D HA -0.133 4.506 4.640 -0.000 0.000 0.230 139 D C -0.364 175.951 176.300 0.024 0.000 1.152 139 D CA 1.469 55.445 54.000 -0.041 0.000 0.736 139 D CB -1.747 39.055 40.800 0.004 0.000 1.084 139 D HN 0.574 nan 8.370 nan 0.000 0.429 140 F N -0.899 119.056 119.950 0.009 0.000 2.470 140 F HA 0.734 5.261 4.527 -0.000 0.000 0.329 140 F C -0.459 175.427 175.800 0.144 0.000 1.072 140 F CA -1.375 56.558 58.000 -0.112 0.000 0.989 140 F CB 1.308 40.043 39.000 -0.442 0.000 1.193 140 F HN -0.092 nan 8.300 nan 0.000 0.481 141 Y N 2.720 123.178 120.300 0.263 0.000 2.480 141 Y HA 0.448 4.998 4.550 -0.000 0.000 0.329 141 Y C -2.946 173.221 175.900 0.446 0.000 1.127 141 Y CA -2.421 55.887 58.100 0.347 0.000 1.037 141 Y CB 2.204 40.799 38.460 0.224 0.000 1.320 141 Y HN 0.567 nan 8.280 nan 0.000 0.446 142 P HA 0.131 nan 4.420 nan 0.000 0.271 142 P C 0.071 177.246 177.300 -0.209 0.000 1.244 142 P CA 0.091 62.667 63.100 -0.873 0.000 0.793 142 P CB 0.770 32.073 31.700 -0.661 0.000 0.984 143 G N -0.258 108.151 108.800 -0.651 0.000 3.102 143 G HA2 0.436 4.396 3.960 -0.000 0.000 0.264 143 G HA3 0.436 4.396 3.960 -0.000 0.000 0.264 143 G C -0.114 174.706 174.900 -0.133 0.000 0.788 143 G CA -0.010 44.681 45.100 -0.683 0.000 2.029 143 G HN 0.709 nan 8.290 nan 0.000 0.608 144 A N 0.501 123.390 122.820 0.114 0.000 2.465 144 A HA 0.738 5.058 4.320 -0.000 0.000 0.292 144 A C -0.619 176.944 177.584 -0.034 0.000 1.041 144 A CA -0.345 51.697 52.037 0.009 0.000 0.718 144 A CB 1.440 20.393 19.000 -0.079 0.000 1.266 144 A HN 1.457 nan 8.150 nan 0.000 0.403 145 V N -1.083 118.758 119.914 -0.121 0.000 3.159 145 V HA 0.947 5.067 4.120 -0.000 0.000 0.308 145 V C -0.485 175.537 176.094 -0.121 0.000 1.190 145 V CA -0.681 61.500 62.300 -0.200 0.000 1.037 145 V CB 1.572 33.111 31.823 -0.474 0.000 1.060 145 V HN 0.825 nan 8.190 nan 0.000 0.437 146 T N 1.659 116.146 114.554 -0.113 0.000 2.824 146 T HA 0.705 5.054 4.350 -0.000 0.000 0.282 146 T C -0.713 173.935 174.700 -0.087 0.000 0.993 146 T CA -0.378 61.680 62.100 -0.070 0.000 0.967 146 T CB 1.533 70.367 68.868 -0.056 0.000 0.960 146 T HN 0.782 nan 8.240 nan 0.000 0.441 147 V N 2.675 122.557 119.914 -0.054 0.000 2.448 147 V HA 0.842 4.962 4.120 -0.000 0.000 0.295 147 V C -0.016 176.058 176.094 -0.033 0.000 1.025 147 V CA -0.781 61.467 62.300 -0.087 0.000 0.859 147 V CB 1.294 33.086 31.823 -0.051 0.000 0.988 147 V HN 1.076 nan 8.190 nan 0.000 0.431 148 A N 4.316 127.069 122.820 -0.112 0.000 2.401 148 A HA 0.919 5.239 4.320 -0.000 0.000 0.310 148 A C -1.729 175.793 177.584 -0.102 0.000 1.075 148 A CA -0.559 51.473 52.037 -0.008 0.000 0.746 148 A CB 1.211 20.207 19.000 -0.006 0.000 1.277 148 A HN 0.772 nan 8.150 nan 0.000 0.425 149 W N 0.982 122.302 121.300 0.033 0.000 2.761 149 W HA 0.650 5.310 4.660 -0.000 0.000 0.340 149 W C -0.163 176.391 176.519 0.059 0.000 1.072 149 W CA -0.270 57.112 57.345 0.061 0.000 1.215 149 W CB 2.067 31.578 29.460 0.086 0.000 1.420 149 W HN 0.574 nan 8.180 nan 0.000 0.519 150 K N 1.784 122.373 120.400 0.315 0.000 2.426 150 K HA 0.835 5.155 4.320 -0.000 0.000 0.251 150 K C -1.137 175.496 176.600 0.055 0.000 0.941 150 K CA -1.236 55.140 56.287 0.148 0.000 0.808 150 K CB 2.316 34.852 32.500 0.060 0.000 1.265 150 K HN 0.423 nan 8.250 nan 0.000 0.432 151 A N 2.818 125.545 122.820 -0.155 0.000 2.267 151 A HA 0.471 4.791 4.320 -0.000 0.000 0.315 151 A C -0.279 177.132 177.584 -0.288 0.000 1.297 151 A CA -0.168 51.457 52.037 -0.686 0.000 0.865 151 A CB 0.053 18.615 19.000 -0.730 0.000 1.165 151 A HN 0.879 nan 8.150 nan 0.000 0.513 152 D N 1.265 121.513 120.400 -0.254 0.000 4.352 152 D HA -0.254 4.386 4.640 -0.000 0.000 0.135 152 D C 1.310 177.580 176.300 -0.049 0.000 0.758 152 D CA 2.856 56.806 54.000 -0.084 0.000 1.133 152 D CB -1.200 39.591 40.800 -0.014 0.000 0.571 152 D HN 1.046 nan 8.370 nan 0.000 0.555 153 S N -1.247 114.439 115.700 -0.023 0.000 2.629 153 S HA 0.448 4.918 4.470 -0.000 0.000 0.236 153 S C 0.078 174.680 174.600 0.002 0.000 1.010 153 S CA -0.032 58.163 58.200 -0.009 0.000 0.981 153 S CB 0.750 63.946 63.200 -0.007 0.000 0.919 153 S HN 0.263 nan 8.310 nan 0.000 0.514 154 S N 3.992 119.695 115.700 0.004 0.000 2.508 154 S HA 0.553 5.023 4.470 -0.000 0.000 0.284 154 S C -2.752 171.871 174.600 0.037 0.000 1.192 154 S CA -1.055 57.158 58.200 0.022 0.000 1.070 154 S CB 1.013 64.233 63.200 0.032 0.000 1.004 154 S HN 0.207 nan 8.310 nan 0.000 0.493 155 P HA 0.128 nan 4.420 nan 0.000 0.268 155 P C -1.053 176.302 177.300 0.093 0.000 1.204 155 P CA -0.214 62.931 63.100 0.075 0.000 0.768 155 P CB 0.387 32.123 31.700 0.060 0.000 0.842 156 V N 5.373 125.372 119.914 0.141 0.000 2.364 156 V HA 0.166 4.286 4.120 -0.000 0.000 0.272 156 V C 1.076 177.238 176.094 0.113 0.000 1.036 156 V CA 0.166 62.547 62.300 0.135 0.000 0.880 156 V CB 0.982 32.919 31.823 0.189 0.000 0.991 156 V HN 0.536 nan 8.190 nan 0.000 0.460 157 K N 3.141 123.586 120.400 0.074 0.000 2.358 157 K HA 0.551 4.870 4.320 -0.000 0.000 0.200 157 K C 0.351 176.973 176.600 0.037 0.000 1.030 157 K CA 0.187 56.510 56.287 0.060 0.000 1.097 157 K CB 1.237 33.768 32.500 0.051 0.000 0.862 157 K HN 0.698 nan 8.250 nan 0.000 0.534 158 A N -0.235 122.597 122.820 0.021 0.000 2.469 158 A HA 0.654 4.974 4.320 -0.000 0.000 0.299 158 A C 0.578 178.136 177.584 -0.043 0.000 1.098 158 A CA -0.084 51.951 52.037 -0.002 0.000 0.737 158 A CB 1.165 20.168 19.000 0.005 0.000 1.312 158 A HN 0.222 nan 8.150 nan 0.000 0.414 159 G N -0.676 108.091 108.800 -0.055 0.000 2.159 159 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.256 159 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.256 159 G C 0.113 174.923 174.900 -0.151 0.000 0.977 159 G CA 0.283 45.324 45.100 -0.100 0.000 0.652 159 G HN 1.499 nan 8.290 nan 0.000 0.531 160 V N 0.943 120.787 119.914 -0.117 0.000 2.481 160 V HA 0.648 4.768 4.120 -0.000 0.000 0.286 160 V C -0.158 175.939 176.094 0.005 0.000 1.042 160 V CA -0.662 61.567 62.300 -0.118 0.000 0.928 160 V CB 1.784 33.579 31.823 -0.047 0.000 0.986 160 V HN 0.276 nan 8.190 nan 0.000 0.462 161 E N 2.617 122.858 120.200 0.069 0.000 2.244 161 E HA 0.473 4.823 4.350 -0.000 0.000 0.260 161 E C -0.983 175.751 176.600 0.223 0.000 0.884 161 E CA -0.389 56.085 56.400 0.122 0.000 0.777 161 E CB 2.264 32.017 29.700 0.088 0.000 1.197 161 E HN 0.644 nan 8.360 nan 0.000 0.416 162 T N 1.577 116.242 114.554 0.185 0.000 2.841 162 T HA 0.389 4.739 4.350 -0.000 0.000 0.283 162 T C 0.245 175.042 174.700 0.161 0.000 1.000 162 T CA -0.717 61.500 62.100 0.195 0.000 0.977 162 T CB 1.483 70.454 68.868 0.172 0.000 0.979 162 T HN 0.469 nan 8.240 nan 0.000 0.446 163 T N 0.159 114.817 114.554 0.174 0.000 2.849 163 T HA 0.526 4.876 4.350 -0.000 0.000 0.284 163 T C 0.715 175.500 174.700 0.140 0.000 1.004 163 T CA -0.820 61.371 62.100 0.152 0.000 1.021 163 T CB 0.514 69.482 68.868 0.166 0.000 1.013 163 T HN 0.661 nan 8.240 nan 0.000 0.527 164 T N -0.201 114.430 114.554 0.129 0.000 2.868 164 T HA 0.453 4.803 4.350 -0.000 0.000 0.292 164 T C -2.637 172.171 174.700 0.180 0.000 1.028 164 T CA -1.561 60.617 62.100 0.131 0.000 1.059 164 T CB -0.168 68.765 68.868 0.109 0.000 0.991 164 T HN 0.464 nan 8.240 nan 0.000 0.531 165 P HA 0.231 nan 4.420 nan 0.000 0.268 165 P C -0.566 176.927 177.300 0.322 0.000 1.205 165 P CA -0.262 63.041 63.100 0.337 0.000 0.771 165 P CB 0.445 32.371 31.700 0.377 0.000 0.858 166 S N 1.538 117.401 115.700 0.272 0.000 2.513 166 S HA 0.462 4.931 4.470 -0.000 0.000 0.299 166 S C -0.524 174.052 174.600 -0.041 0.000 1.087 166 S CA -1.074 57.216 58.200 0.149 0.000 1.012 166 S CB 1.484 64.730 63.200 0.076 0.000 1.044 166 S HN 0.285 nan 8.310 nan 0.000 0.485 167 K N 1.889 122.156 120.400 -0.221 0.000 2.339 167 K HA 0.173 4.493 4.320 -0.000 0.000 0.286 167 K C 0.028 176.412 176.600 -0.360 0.000 1.050 167 K CA -0.151 55.750 56.287 -0.644 0.000 0.956 167 K CB 0.442 32.629 32.500 -0.520 0.000 0.990 167 K HN 0.705 nan 8.250 nan 0.000 0.475 168 Q N 0.880 120.447 119.800 -0.388 0.000 2.249 168 Q HA 0.055 4.395 4.340 -0.000 0.000 0.226 168 Q C 1.257 177.143 176.000 -0.191 0.000 0.983 168 Q CA -0.185 55.483 55.803 -0.226 0.000 0.930 168 Q CB 1.169 29.786 28.738 -0.201 0.000 1.193 168 Q HN 0.853 nan 8.270 nan 0.000 0.508 169 S N 0.274 115.895 115.700 -0.131 0.000 2.442 169 S HA -0.151 4.319 4.470 -0.000 0.000 0.236 169 S C 0.979 175.509 174.600 -0.117 0.000 1.007 169 S CA 1.413 59.546 58.200 -0.111 0.000 0.965 169 S CB -0.305 62.847 63.200 -0.080 0.000 0.773 169 S HN 0.750 nan 8.310 nan 0.000 0.504 170 N N 1.494 120.121 118.700 -0.122 0.000 2.276 170 N HA 0.101 4.841 4.740 -0.000 0.000 0.212 170 N C -0.097 175.331 175.510 -0.136 0.000 1.127 170 N CA 0.074 53.056 53.050 -0.113 0.000 0.834 170 N CB -0.857 37.577 38.487 -0.090 0.000 1.014 170 N HN 0.309 nan 8.380 nan 0.000 0.491 171 N N -0.978 117.618 118.700 -0.173 0.000 2.863 171 N HA -0.183 4.557 4.740 -0.000 0.000 0.245 171 N C -0.629 174.778 175.510 -0.172 0.000 1.001 171 N CA 0.946 53.883 53.050 -0.188 0.000 0.901 171 N CB -1.027 37.373 38.487 -0.145 0.000 1.124 171 N HN 0.573 nan 8.380 nan 0.000 0.582 172 K N -0.563 119.729 120.400 -0.179 0.000 2.240 172 K HA 0.500 4.819 4.320 -0.000 0.000 0.237 172 K C -0.294 176.096 176.600 -0.351 0.000 1.027 172 K CA -0.344 55.901 56.287 -0.070 0.000 0.937 172 K CB 0.561 33.024 32.500 -0.062 0.000 1.171 172 K HN -0.070 nan 8.250 nan 0.000 0.479 173 Y N -0.716 119.297 120.300 -0.479 0.000 2.587 173 Y HA 0.588 5.138 4.550 -0.000 0.000 0.337 173 Y C -0.198 175.040 175.900 -1.103 0.000 1.065 173 Y CA -0.841 56.808 58.100 -0.751 0.000 1.126 173 Y CB 2.132 40.123 38.460 -0.783 0.000 1.279 173 Y HN 0.602 nan 8.280 nan 0.000 0.489 174 A N 0.713 123.298 122.820 -0.391 0.000 2.515 174 A HA 1.004 5.323 4.320 -0.000 0.000 0.296 174 A C -1.458 176.272 177.584 0.242 0.000 1.094 174 A CA -0.183 51.821 52.037 -0.054 0.000 0.718 174 A CB 1.510 20.496 19.000 -0.022 0.000 1.307 174 A HN 1.140 nan 8.150 nan 0.000 0.408 175 A N 0.005 123.026 122.820 0.335 0.000 2.586 175 A HA 0.907 5.227 4.320 -0.000 0.000 0.290 175 A C -0.517 177.168 177.584 0.169 0.000 1.086 175 A CA 0.173 52.371 52.037 0.269 0.000 0.665 175 A CB 0.932 20.123 19.000 0.319 0.000 1.279 175 A HN 2.405 nan 8.150 nan 0.000 0.423 176 S N -0.380 115.396 115.700 0.127 0.000 2.564 176 S HA 0.865 5.335 4.470 -0.000 0.000 0.274 176 S C -0.697 173.920 174.600 0.029 0.000 1.124 176 S CA -0.282 57.935 58.200 0.028 0.000 0.869 176 S CB 1.682 64.881 63.200 -0.002 0.000 1.105 176 S HN 1.844 nan 8.310 nan 0.000 0.472 177 S N 0.731 116.395 115.700 -0.060 0.000 2.547 177 S HA 0.739 5.209 4.470 -0.000 0.000 0.281 177 S C -2.036 172.590 174.600 0.043 0.000 1.118 177 S CA -0.550 57.743 58.200 0.155 0.000 0.947 177 S CB 0.658 64.086 63.200 0.380 0.000 1.053 177 S HN 0.636 nan 8.310 nan 0.000 0.482 178 Y N 2.685 123.098 120.300 0.189 0.000 2.409 178 Y HA 0.678 5.228 4.550 -0.000 0.000 0.343 178 Y C -0.445 175.229 175.900 -0.377 0.000 0.973 178 Y CA -0.982 57.100 58.100 -0.029 0.000 1.064 178 Y CB 1.728 40.161 38.460 -0.045 0.000 1.207 178 Y HN 0.528 nan 8.280 nan 0.000 0.452 179 L N 2.633 123.524 121.223 -0.555 0.000 2.343 179 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 179 L C -0.759 175.850 176.870 -0.436 0.000 0.996 179 L CA -0.274 54.086 54.840 -0.800 0.000 0.831 179 L CB 1.327 42.482 42.059 -1.507 0.000 1.232 179 L HN 0.523 nan 8.230 nan 0.000 0.413 180 S N 5.931 121.457 115.700 -0.290 0.000 2.499 180 S HA 0.797 5.267 4.470 -0.000 0.000 0.279 180 S C -0.384 174.102 174.600 -0.190 0.000 1.219 180 S CA -0.394 57.684 58.200 -0.203 0.000 1.062 180 S CB 0.650 63.767 63.200 -0.137 0.000 0.978 180 S HN 0.563 nan 8.310 nan 0.000 0.489 181 L N 1.646 122.765 121.223 -0.172 0.000 2.341 181 L HA 0.596 4.936 4.340 -0.000 0.000 0.254 181 L C 0.282 177.123 176.870 -0.047 0.000 1.040 181 L CA -1.075 53.699 54.840 -0.111 0.000 0.837 181 L CB 2.284 44.245 42.059 -0.163 0.000 1.425 181 L HN 0.619 nan 8.230 nan 0.000 0.414 182 T N -3.429 111.135 114.554 0.017 0.000 2.922 182 T HA 0.333 4.682 4.350 -0.000 0.000 0.285 182 T C -2.177 172.578 174.700 0.092 0.000 1.005 182 T CA -1.795 60.329 62.100 0.040 0.000 1.061 182 T CB 1.623 70.524 68.868 0.054 0.000 1.007 182 T HN 0.284 nan 8.240 nan 0.000 0.502 183 P HA -0.101 nan 4.420 nan 0.000 0.216 183 P C 1.416 178.838 177.300 0.203 0.000 1.150 183 P CA 0.885 64.081 63.100 0.161 0.000 0.843 183 P CB 0.141 31.907 31.700 0.110 0.000 0.787 184 E N -0.361 119.925 120.200 0.142 0.000 2.106 184 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 184 E C 2.082 178.789 176.600 0.178 0.000 0.984 184 E CA 1.379 57.856 56.400 0.129 0.000 0.806 184 E CB -0.623 29.130 29.700 0.089 0.000 0.750 184 E HN 0.291 nan 8.360 nan 0.000 0.458 185 Q N -0.757 119.176 119.800 0.220 0.000 2.084 185 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 185 Q C 2.040 178.323 176.000 0.472 0.000 0.978 185 Q CA 1.377 57.383 55.803 0.338 0.000 0.844 185 Q CB -0.501 28.400 28.738 0.270 0.000 0.898 185 Q HN 0.520 nan 8.270 nan 0.000 0.426 186 W N 2.078 123.469 121.300 0.152 0.000 2.335 186 W HA -0.218 4.441 4.660 -0.000 0.000 0.311 186 W C 1.146 177.806 176.519 0.235 0.000 1.213 186 W CA 1.272 58.696 57.345 0.132 0.000 1.274 186 W CB 0.052 29.503 29.460 -0.016 0.000 1.148 186 W HN 0.032 nan 8.180 nan 0.000 0.498 187 K N 0.288 120.679 120.400 -0.015 0.000 2.366 187 K HA -0.048 4.272 4.320 -0.000 0.000 0.198 187 K C 2.103 178.654 176.600 -0.082 0.000 1.044 187 K CA 1.300 57.485 56.287 -0.169 0.000 0.973 187 K CB -0.131 32.360 32.500 -0.016 0.000 0.767 187 K HN -0.045 nan 8.250 nan 0.000 0.475 188 S N 0.041 115.768 115.700 0.045 0.000 2.436 188 S HA -0.015 4.454 4.470 -0.000 0.000 0.228 188 S C 0.293 174.813 174.600 -0.133 0.000 1.014 188 S CA 0.670 58.853 58.200 -0.028 0.000 0.950 188 S CB -0.077 63.107 63.200 -0.027 0.000 0.784 188 S HN 0.334 nan 8.310 nan 0.000 0.504 189 H N 0.179 119.214 119.070 -0.058 0.000 2.496 189 H HA 0.417 4.972 4.556 -0.000 0.000 0.342 189 H C 1.232 176.461 175.328 -0.164 0.000 1.170 189 H CA -0.556 55.419 56.048 -0.121 0.000 1.274 189 H CB 0.633 30.260 29.762 -0.225 0.000 1.538 189 H HN -0.093 nan 8.280 nan 0.000 0.542 190 R N 0.576 121.058 120.500 -0.031 0.000 2.148 190 R HA 0.026 4.366 4.340 -0.000 0.000 0.223 190 R C -0.104 176.158 176.300 -0.063 0.000 1.088 190 R CA 1.129 57.191 56.100 -0.063 0.000 0.985 190 R CB 0.074 30.345 30.300 -0.048 0.000 0.880 190 R HN 0.718 nan 8.270 nan 0.000 0.451 191 S N -2.133 113.538 115.700 -0.049 0.000 2.627 191 S HA 0.406 4.876 4.470 -0.000 0.000 0.268 191 S C -1.584 173.011 174.600 -0.008 0.000 1.130 191 S CA -1.062 57.152 58.200 0.024 0.000 0.819 191 S CB 0.996 64.222 63.200 0.042 0.000 1.100 191 S HN 0.100 nan 8.310 nan 0.000 0.465 192 Y N -0.027 120.381 120.300 0.179 0.000 2.545 192 Y HA 0.769 5.319 4.550 -0.000 0.000 0.348 192 Y C 0.013 176.041 175.900 0.214 0.000 1.002 192 Y CA -0.393 57.848 58.100 0.234 0.000 1.039 192 Y CB 2.861 41.546 38.460 0.375 0.000 1.271 192 Y HN 0.904 nan 8.280 nan 0.000 0.467 193 S N 0.991 116.887 115.700 0.327 0.000 2.549 193 S HA 0.558 5.028 4.470 -0.000 0.000 0.280 193 S C -1.410 173.157 174.600 -0.056 0.000 1.109 193 S CA -0.843 57.430 58.200 0.122 0.000 0.905 193 S CB 1.172 64.392 63.200 0.034 0.000 1.081 193 S HN 0.728 nan 8.310 nan 0.000 0.477 194 c N 1.875 120.252 118.600 -0.372 0.000 2.301 194 c HA 0.677 5.247 4.570 -0.000 0.000 0.323 194 c C -0.407 173.386 174.090 -0.494 0.000 1.265 194 c CA -0.811 54.986 56.329 -0.886 0.000 1.503 194 c CB -0.486 41.143 42.510 -1.469 0.000 2.195 194 c HN 0.839 nan 8.230 nan 0.000 0.477 195 Q N 2.516 122.069 119.800 -0.412 0.000 2.314 195 Q HA 0.568 4.908 4.340 -0.000 0.000 0.259 195 Q C -0.886 174.972 176.000 -0.236 0.000 0.951 195 Q CA -0.346 55.312 55.803 -0.242 0.000 0.909 195 Q CB 2.257 30.904 28.738 -0.151 0.000 1.236 195 Q HN 0.773 nan 8.270 nan 0.000 0.444 196 V N 3.115 122.911 119.914 -0.197 0.000 2.334 196 V HA 0.271 4.390 4.120 -0.000 0.000 0.281 196 V C -0.099 175.917 176.094 -0.130 0.000 1.016 196 V CA -0.540 61.650 62.300 -0.184 0.000 0.832 196 V CB 1.569 33.269 31.823 -0.206 0.000 0.999 196 V HN 0.724 nan 8.190 nan 0.000 0.439 197 T N 4.927 119.414 114.554 -0.112 0.000 2.767 197 T HA 0.408 4.758 4.350 -0.000 0.000 0.288 197 T C -0.515 174.155 174.700 -0.051 0.000 0.963 197 T CA -0.142 61.915 62.100 -0.072 0.000 1.019 197 T CB 0.236 69.063 68.868 -0.068 0.000 0.923 197 T HN 0.726 nan 8.240 nan 0.000 0.468 198 H N 3.023 122.009 119.070 -0.141 0.000 2.840 198 H HA 0.146 4.702 4.556 -0.000 0.000 0.340 198 H C -0.421 174.858 175.328 -0.082 0.000 1.004 198 H CA -0.414 55.547 56.048 -0.145 0.000 1.288 198 H CB 0.890 30.548 29.762 -0.174 0.000 1.607 198 H HN 0.630 nan 8.280 nan 0.000 0.522 199 E N 3.592 123.502 120.200 -0.484 0.000 2.360 199 E HA -0.225 4.125 4.350 -0.000 0.000 0.238 199 E C 1.012 177.521 176.600 -0.152 0.000 1.186 199 E CA 1.269 57.462 56.400 -0.344 0.000 0.719 199 E CB -1.714 27.743 29.700 -0.405 0.000 1.236 199 E HN 1.145 nan 8.360 nan 0.000 0.386 200 G N -1.523 107.210 108.800 -0.113 0.000 2.241 200 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.244 200 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.244 200 G C 0.380 175.254 174.900 -0.042 0.000 0.998 200 G CA 0.434 45.495 45.100 -0.066 0.000 0.621 200 G HN 0.448 nan 8.290 nan 0.000 0.519 201 S N 0.122 115.804 115.700 -0.030 0.000 2.568 201 S HA 0.789 5.259 4.470 -0.000 0.000 0.302 201 S C -0.138 174.454 174.600 -0.013 0.000 1.082 201 S CA -0.003 58.190 58.200 -0.012 0.000 1.009 201 S CB 2.132 65.336 63.200 0.007 0.000 1.069 201 S HN 0.478 nan 8.310 nan 0.000 0.500 202 T N 1.576 116.117 114.554 -0.023 0.000 2.863 202 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 202 T C -0.910 173.765 174.700 -0.043 0.000 1.009 202 T CA -0.517 61.559 62.100 -0.040 0.000 0.989 202 T CB 1.404 70.242 68.868 -0.049 0.000 1.004 202 T HN 0.319 nan 8.240 nan 0.000 0.455 203 V N 2.671 122.547 119.914 -0.062 0.000 2.409 203 V HA 0.509 4.629 4.120 -0.000 0.000 0.291 203 V C -0.133 175.904 176.094 -0.094 0.000 1.020 203 V CA -0.705 61.555 62.300 -0.066 0.000 0.848 203 V CB 1.515 33.300 31.823 -0.064 0.000 0.990 203 V HN 0.912 nan 8.190 nan 0.000 0.430 204 E N 4.743 124.892 120.200 -0.084 0.000 2.210 204 E HA 0.535 4.884 4.350 -0.000 0.000 0.266 204 E C -1.218 175.328 176.600 -0.089 0.000 0.883 204 E CA -0.888 55.451 56.400 -0.102 0.000 0.761 204 E CB 1.528 31.180 29.700 -0.081 0.000 1.156 204 E HN 0.407 nan 8.360 nan 0.000 0.412 205 K N 2.274 122.607 120.400 -0.112 0.000 2.259 205 K HA 0.499 4.819 4.320 -0.000 0.000 0.249 205 K C -0.951 175.622 176.600 -0.046 0.000 0.942 205 K CA -0.724 55.514 56.287 -0.083 0.000 0.816 205 K CB 2.167 34.601 32.500 -0.110 0.000 1.155 205 K HN 0.551 nan 8.250 nan 0.000 0.428 206 T N 0.665 115.219 114.554 -0.000 0.000 2.893 206 T HA 0.587 4.937 4.350 -0.000 0.000 0.291 206 T C -0.609 174.154 174.700 0.106 0.000 1.028 206 T CA -0.753 61.385 62.100 0.063 0.000 0.995 206 T CB 1.689 70.587 68.868 0.050 0.000 1.051 206 T HN 0.397 nan 8.240 nan 0.000 0.470 207 V N -0.951 119.088 119.914 0.208 0.000 3.078 207 V HA 1.072 5.192 4.120 -0.000 0.000 0.311 207 V C -0.891 175.408 176.094 0.341 0.000 1.138 207 V CA -1.303 61.164 62.300 0.278 0.000 1.007 207 V CB 1.504 33.535 31.823 0.347 0.000 1.045 207 V HN 1.193 nan 8.190 nan 0.000 0.432 208 A N 2.498 125.490 122.820 0.287 0.000 2.475 208 A HA 0.934 5.254 4.320 -0.000 0.000 0.301 208 A C -2.288 175.283 177.584 -0.020 0.000 1.059 208 A CA -1.634 50.441 52.037 0.063 0.000 0.710 208 A CB 1.668 20.677 19.000 0.016 0.000 1.288 208 A HN 0.645 nan 8.150 nan 0.000 0.408 209 P HA -0.115 nan 4.420 nan 0.000 0.218 209 P C 1.054 178.332 177.300 -0.038 0.000 1.146 209 P CA 1.979 64.814 63.100 -0.441 0.000 0.813 209 P CB -0.192 31.051 31.700 -0.761 0.000 0.778 210 T N 0.000 114.528 114.554 -0.044 0.000 3.816 210 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 210 T CA 0.000 62.107 62.100 0.011 0.000 1.349 210 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658