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 2oqj_1_G DATA FIRST_RESID 2 DATA SEQUENCE VVMTQSPSTL SASVGDTITI TcRASQSIET WLAWYQQKPG KAPKLLIYKA DATA SEQUENCE STLKTGVPSR FSGSGSGTEF TLTISGLQFD DFATYHcQHY AGYSATFGQG DATA SEQUENCE TRVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR G 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.124 176.094 0.050 0.000 1.182 2 V CA 0.000 62.325 62.300 0.041 0.000 1.235 2 V CB 0.000 31.859 31.823 0.059 0.000 1.184 3 V N 5.400 125.334 119.914 0.033 0.000 2.495 3 V HA 0.636 4.757 4.120 0.001 0.000 0.298 3 V C -0.062 176.055 176.094 0.038 0.000 1.031 3 V CA -0.618 61.708 62.300 0.043 0.000 0.871 3 V CB 2.037 33.884 31.823 0.041 0.000 0.988 3 V HN 0.764 nan 8.190 nan 0.000 0.432 4 M N 3.162 122.791 119.600 0.049 0.000 2.264 4 M HA 0.476 4.957 4.480 0.001 0.000 0.352 4 M C -0.117 176.225 176.300 0.071 0.000 1.173 4 M CA -0.233 55.096 55.300 0.049 0.000 1.075 4 M CB 1.221 33.843 32.600 0.036 0.000 1.621 4 M HN 0.581 nan 8.290 nan 0.000 0.457 5 T N 2.506 117.107 114.554 0.078 0.000 2.791 5 T HA 0.432 4.783 4.350 0.001 0.000 0.288 5 T C -0.257 174.512 174.700 0.116 0.000 0.999 5 T CA -0.615 61.539 62.100 0.090 0.000 0.952 5 T CB 1.517 70.431 68.868 0.077 0.000 0.938 5 T HN 0.564 nan 8.240 nan 0.000 0.444 6 Q N 2.003 121.882 119.800 0.132 0.000 2.256 6 Q HA 0.628 4.969 4.340 0.001 0.000 0.257 6 Q C -0.863 175.231 176.000 0.157 0.000 0.936 6 Q CA -0.510 55.398 55.803 0.175 0.000 0.903 6 Q CB 1.157 30.017 28.738 0.203 0.000 1.263 6 Q HN 0.664 nan 8.270 nan 0.000 0.440 7 S N 4.354 120.157 115.700 0.171 0.000 2.548 7 S HA 0.671 5.141 4.470 0.001 0.000 0.276 7 S C -2.739 171.934 174.600 0.122 0.000 1.129 7 S CA -1.375 56.902 58.200 0.127 0.000 0.931 7 S CB 1.522 64.785 63.200 0.105 0.000 1.068 7 S HN 0.541 nan 8.310 nan 0.000 0.480 8 P HA 0.406 nan 4.420 nan 0.000 0.297 8 P C 0.398 177.755 177.300 0.094 0.000 1.307 8 P CA -0.504 62.646 63.100 0.083 0.000 0.773 8 P CB 0.595 32.334 31.700 0.066 0.000 1.265 9 S N -1.315 114.432 115.700 0.078 0.000 2.368 9 S HA -0.004 4.466 4.470 0.001 0.000 0.224 9 S C 0.705 175.355 174.600 0.083 0.000 1.029 9 S CA 1.255 59.501 58.200 0.077 0.000 0.988 9 S CB -0.600 62.633 63.200 0.055 0.000 0.838 9 S HN 0.590 nan 8.310 nan 0.000 0.462 10 T N 1.266 115.866 114.554 0.078 0.000 2.886 10 T HA 0.605 4.956 4.350 0.001 0.000 0.292 10 T C -1.125 173.636 174.700 0.100 0.000 1.012 10 T CA -0.473 61.682 62.100 0.092 0.000 0.982 10 T CB 2.113 71.023 68.868 0.070 0.000 1.018 10 T HN 0.080 nan 8.240 nan 0.000 0.451 11 L N 2.432 123.731 121.223 0.127 0.000 2.343 11 L HA 0.524 4.865 4.340 0.001 0.000 0.278 11 L C -0.508 176.467 176.870 0.174 0.000 0.996 11 L CA -0.492 54.419 54.840 0.119 0.000 0.831 11 L CB 1.391 43.499 42.059 0.080 0.000 1.232 11 L HN 0.649 nan 8.230 nan 0.000 0.413 12 S N 4.059 119.862 115.700 0.172 0.000 2.423 12 S HA 0.782 5.252 4.470 0.001 0.000 0.317 12 S C -0.048 174.662 174.600 0.184 0.000 1.065 12 S CA -0.533 57.805 58.200 0.229 0.000 1.111 12 S CB 1.363 64.721 63.200 0.262 0.000 0.968 12 S HN 0.695 nan 8.310 nan 0.000 0.474 13 A N 2.902 125.858 122.820 0.227 0.000 2.483 13 A HA 0.931 5.252 4.320 0.001 0.000 0.286 13 A C -0.259 177.446 177.584 0.202 0.000 1.207 13 A CA -0.780 51.354 52.037 0.161 0.000 0.764 13 A CB 1.253 20.303 19.000 0.083 0.000 1.341 13 A HN 0.583 nan 8.150 nan 0.000 0.428 14 S N -0.960 114.809 115.700 0.115 0.000 2.664 14 S HA 0.548 5.019 4.470 0.001 0.000 0.304 14 S C -0.328 174.310 174.600 0.063 0.000 1.099 14 S CA -0.559 57.694 58.200 0.087 0.000 1.003 14 S CB 1.600 64.809 63.200 0.016 0.000 1.092 14 S HN 0.687 nan 8.310 nan 0.000 0.525 15 V N 2.127 122.033 119.914 -0.014 0.000 2.540 15 V HA 0.373 4.494 4.120 0.001 0.000 0.297 15 V C 1.451 177.473 176.094 -0.119 0.000 1.024 15 V CA 1.585 63.798 62.300 -0.146 0.000 1.105 15 V CB -0.215 31.367 31.823 -0.401 0.000 0.938 15 V HN 1.309 nan 8.190 nan 0.000 0.482 16 G N 3.823 112.544 108.800 -0.132 0.000 2.213 16 G HA2 -0.188 3.773 3.960 0.001 0.000 0.236 16 G HA3 -0.188 3.773 3.960 0.001 0.000 0.236 16 G C -0.026 174.811 174.900 -0.105 0.000 0.991 16 G CA 0.007 45.042 45.100 -0.108 0.000 0.629 16 G HN 0.665 nan 8.290 nan 0.000 0.517 17 D N 0.715 121.053 120.400 -0.103 0.000 2.382 17 D HA 0.479 5.120 4.640 0.001 0.000 0.240 17 D C 0.640 176.859 176.300 -0.134 0.000 1.146 17 D CA 1.099 55.042 54.000 -0.096 0.000 0.897 17 D CB 1.257 42.015 40.800 -0.071 0.000 1.197 17 D HN 0.147 nan 8.370 nan 0.000 0.432 18 T N 1.588 116.071 114.554 -0.119 0.000 2.781 18 T HA 0.553 4.904 4.350 0.001 0.000 0.305 18 T C -0.075 174.545 174.700 -0.134 0.000 1.001 18 T CA -0.774 61.241 62.100 -0.141 0.000 0.950 18 T CB -0.587 68.209 68.868 -0.120 0.000 0.955 18 T HN 0.347 nan 8.240 nan 0.000 0.471 19 I N 2.750 123.217 120.570 -0.172 0.000 2.648 19 I HA 0.873 5.043 4.170 0.001 0.000 0.304 19 I C -0.192 175.816 176.117 -0.182 0.000 1.009 19 I CA -0.940 60.267 61.300 -0.155 0.000 1.114 19 I CB 2.517 40.423 38.000 -0.157 0.000 1.293 19 I HN 0.551 nan 8.210 nan 0.000 0.449 20 T N 2.404 116.872 114.554 -0.143 0.000 2.861 20 T HA 0.730 5.080 4.350 0.001 0.000 0.287 20 T C -0.649 173.973 174.700 -0.129 0.000 1.003 20 T CA -0.579 61.428 62.100 -0.155 0.000 0.977 20 T CB 1.586 70.392 68.868 -0.104 0.000 0.996 20 T HN 0.554 nan 8.240 nan 0.000 0.448 21 I N 3.108 123.567 120.570 -0.186 0.000 2.441 21 I HA 0.507 4.678 4.170 0.001 0.000 0.295 21 I C 0.689 176.819 176.117 0.022 0.000 0.994 21 I CA -0.754 60.493 61.300 -0.088 0.000 1.144 21 I CB 2.306 40.214 38.000 -0.155 0.000 1.314 21 I HN 0.951 nan 8.210 nan 0.000 0.445 22 T N 1.694 116.350 114.554 0.170 0.000 2.940 22 T HA 0.640 4.991 4.350 0.001 0.000 0.288 22 T C -0.773 174.165 174.700 0.396 0.000 1.033 22 T CA -0.796 61.466 62.100 0.271 0.000 1.033 22 T CB 1.875 70.838 68.868 0.158 0.000 1.079 22 T HN 0.717 nan 8.240 nan 0.000 0.496 23 c N 2.760 121.607 118.600 0.412 0.000 2.607 23 c HA 0.687 5.258 4.570 0.001 0.000 0.350 23 c C -1.108 173.149 174.090 0.279 0.000 1.101 23 c CA -0.589 55.924 56.329 0.308 0.000 1.282 23 c CB 0.492 43.114 42.510 0.187 0.000 1.825 23 c HN 0.981 nan 8.230 nan 0.000 0.460 24 R N 3.936 124.548 120.500 0.186 0.000 2.494 24 R HA 0.753 5.094 4.340 0.001 0.000 0.305 24 R C -0.216 176.155 176.300 0.119 0.000 0.959 24 R CA -0.218 55.976 56.100 0.157 0.000 0.864 24 R CB 1.972 32.331 30.300 0.099 0.000 1.159 24 R HN 0.880 nan 8.270 nan 0.000 0.446 25 A N 1.079 123.973 122.820 0.124 0.000 2.312 25 A HA 0.291 4.612 4.320 0.001 0.000 0.328 25 A C 1.136 178.738 177.584 0.030 0.000 1.158 25 A CA -0.415 51.655 52.037 0.055 0.000 0.821 25 A CB 0.938 19.956 19.000 0.030 0.000 1.170 25 A HN 0.830 nan 8.150 nan 0.000 0.490 26 S N 0.820 116.528 115.700 0.014 0.000 2.474 26 S HA -0.019 4.452 4.470 0.001 0.000 0.235 26 S C 0.555 175.157 174.600 0.004 0.000 0.997 26 S CA 1.182 59.390 58.200 0.013 0.000 0.949 26 S CB -0.513 62.696 63.200 0.015 0.000 0.766 26 S HN 0.928 nan 8.310 nan 0.000 0.517 27 Q N -0.490 119.305 119.800 -0.008 0.000 2.575 27 Q HA 0.569 4.910 4.340 0.001 0.000 0.290 27 Q C -0.994 174.994 176.000 -0.020 0.000 0.963 27 Q CA -0.911 54.886 55.803 -0.010 0.000 0.783 27 Q CB 0.978 29.711 28.738 -0.008 0.000 1.467 27 Q HN -0.006 nan 8.270 nan 0.000 0.402 28 S N 0.719 116.413 115.700 -0.009 0.000 2.546 28 S HA 0.109 4.579 4.470 0.001 0.000 0.290 28 S C 0.394 174.988 174.600 -0.011 0.000 1.290 28 S CA -0.199 58.002 58.200 0.001 0.000 1.069 28 S CB -0.016 63.186 63.200 0.003 0.000 0.846 28 S HN 0.680 nan 8.310 nan 0.000 0.495 29 I N 2.553 123.128 120.570 0.008 0.000 3.966 29 I HA 0.281 4.452 4.170 0.001 0.000 0.324 29 I C 0.539 176.700 176.117 0.074 0.000 1.517 29 I CA 0.000 61.259 61.300 -0.070 0.000 1.117 29 I CB -0.404 37.351 38.000 -0.408 0.000 1.190 29 I HN 0.829 nan 8.210 nan 0.000 0.466 30 E N 2.045 122.285 120.200 0.067 0.000 3.221 30 E HA -0.349 4.002 4.350 0.001 0.000 0.410 30 E C 0.781 177.367 176.600 -0.024 0.000 1.531 30 E CA 3.374 59.751 56.400 -0.039 0.000 1.285 30 E CB -1.198 28.413 29.700 -0.149 0.000 1.542 30 E HN 0.570 nan 8.360 nan 0.000 0.482 31 T N -3.010 111.339 114.554 -0.342 0.000 3.339 31 T HA 0.400 4.750 4.350 0.001 0.000 0.292 31 T C -0.357 174.091 174.700 -0.421 0.000 1.012 31 T CA -0.061 61.910 62.100 -0.215 0.000 0.937 31 T CB -0.615 68.120 68.868 -0.221 0.000 1.164 31 T HN 0.334 nan 8.240 nan 0.000 0.509 32 W N 1.999 123.183 121.300 -0.194 0.000 1.864 32 W HA 0.677 5.337 4.660 0.000 0.000 0.425 32 W C -0.250 175.896 176.519 -0.622 0.000 0.791 32 W CA -1.176 55.870 57.345 -0.498 0.000 1.650 32 W CB 0.096 29.282 29.460 -0.456 0.000 1.791 32 W HN 0.284 nan 8.180 nan 0.000 0.266 33 L N 2.004 123.047 121.223 -0.301 0.000 2.472 33 L HA 0.892 5.233 4.340 0.001 0.000 0.260 33 L C -0.737 176.162 176.870 0.048 0.000 0.963 33 L CA -0.624 54.044 54.840 -0.287 0.000 0.829 33 L CB 1.597 43.155 42.059 -0.835 0.000 1.348 33 L HN 0.116 nan 8.230 nan 0.000 0.408 34 A N 2.783 125.641 122.820 0.064 0.000 2.423 34 A HA 0.842 5.163 4.320 0.001 0.000 0.304 34 A C -2.250 175.204 177.584 -0.217 0.000 1.104 34 A CA -0.456 51.602 52.037 0.036 0.000 0.757 34 A CB 1.083 20.112 19.000 0.048 0.000 1.313 34 A HN 0.706 nan 8.150 nan 0.000 0.423 35 W N -0.335 120.916 121.300 -0.081 0.000 2.736 35 W HA 0.683 5.344 4.660 0.001 0.000 0.335 35 W C -1.275 175.128 176.519 -0.193 0.000 1.059 35 W CA 0.009 57.366 57.345 0.020 0.000 1.226 35 W CB 1.582 31.093 29.460 0.086 0.000 1.416 35 W HN 0.598 nan 8.180 nan 0.000 0.505 36 Y N 0.997 121.584 120.300 0.479 0.000 2.499 36 Y HA 0.354 4.904 4.550 0.001 0.000 0.347 36 Y C -0.087 175.991 175.900 0.297 0.000 0.987 36 Y CA -1.393 56.901 58.100 0.325 0.000 1.044 36 Y CB 2.160 40.796 38.460 0.293 0.000 1.245 36 Y HN 0.318 nan 8.280 nan 0.000 0.461 37 Q N 2.696 122.643 119.800 0.245 0.000 2.282 37 Q HA 0.450 4.790 4.340 0.001 0.000 0.260 37 Q C -1.500 174.509 176.000 0.014 0.000 0.964 37 Q CA -0.813 54.943 55.803 -0.079 0.000 0.880 37 Q CB 1.820 30.448 28.738 -0.185 0.000 1.286 37 Q HN 0.810 nan 8.270 nan 0.000 0.445 38 Q N 3.113 122.883 119.800 -0.051 0.000 2.292 38 Q HA 0.340 4.681 4.340 0.001 0.000 0.270 38 Q C -1.364 174.633 176.000 -0.003 0.000 1.024 38 Q CA -0.822 55.008 55.803 0.044 0.000 0.768 38 Q CB 1.452 30.308 28.738 0.196 0.000 1.250 38 Q HN 0.472 nan 8.270 nan 0.000 0.447 39 K N 3.382 123.792 120.400 0.017 0.000 2.098 39 K HA 0.452 4.773 4.320 0.001 0.000 0.261 39 K C -2.526 174.101 176.600 0.046 0.000 0.987 39 K CA -2.033 54.276 56.287 0.036 0.000 0.916 39 K CB 0.789 33.316 32.500 0.045 0.000 1.039 39 K HN 0.468 nan 8.250 nan 0.000 0.455 40 P HA 0.022 nan 4.420 nan 0.000 0.267 40 P C 0.565 177.890 177.300 0.040 0.000 1.209 40 P CA 0.660 63.793 63.100 0.054 0.000 0.763 40 P CB 0.275 32.015 31.700 0.067 0.000 0.816 41 G N 1.496 110.314 108.800 0.030 0.000 2.162 41 G HA2 -0.209 3.752 3.960 0.001 0.000 0.260 41 G HA3 -0.209 3.752 3.960 0.001 0.000 0.260 41 G C 0.177 175.085 174.900 0.013 0.000 0.976 41 G CA -0.030 45.081 45.100 0.019 0.000 0.655 41 G HN 0.495 nan 8.290 nan 0.000 0.533 42 K N -0.095 120.314 120.400 0.015 0.000 2.306 42 K HA 0.833 5.154 4.320 0.001 0.000 0.236 42 K C 0.415 177.016 176.600 0.000 0.000 1.013 42 K CA -0.103 56.191 56.287 0.011 0.000 0.857 42 K CB 1.683 34.196 32.500 0.022 0.000 1.214 42 K HN 0.626 nan 8.250 nan 0.000 0.449 43 A N 1.973 124.791 122.820 -0.003 0.000 2.371 43 A HA 0.459 4.780 4.320 0.001 0.000 0.257 43 A C -2.196 175.388 177.584 0.000 0.000 1.089 43 A CA -1.111 50.915 52.037 -0.017 0.000 0.794 43 A CB -0.479 18.512 19.000 -0.015 0.000 1.029 43 A HN 0.310 nan 8.150 nan 0.000 0.488 44 P HA 0.163 nan 4.420 nan 0.000 0.267 44 P C -0.753 176.620 177.300 0.122 0.000 1.200 44 P CA 0.191 63.314 63.100 0.039 0.000 0.772 44 P CB 0.400 32.041 31.700 -0.099 0.000 0.855 45 K N 2.233 122.752 120.400 0.199 0.000 2.376 45 K HA 0.348 4.669 4.320 0.001 0.000 0.257 45 K C -0.595 176.147 176.600 0.238 0.000 0.939 45 K CA -1.133 55.260 56.287 0.176 0.000 0.809 45 K CB 1.863 34.408 32.500 0.074 0.000 1.121 45 K HN 0.316 nan 8.250 nan 0.000 0.425 46 L N 4.074 125.402 121.223 0.174 0.000 2.462 46 L HA 0.052 4.393 4.340 0.001 0.000 0.272 46 L C 0.499 177.312 176.870 -0.095 0.000 1.166 46 L CA 0.661 55.433 54.840 -0.113 0.000 0.880 46 L CB 0.051 42.045 42.059 -0.108 0.000 1.142 46 L HN 0.721 nan 8.230 nan 0.000 0.473 47 L N 4.922 126.064 121.223 -0.134 0.000 2.488 47 L HA 0.364 4.704 4.340 0.001 0.000 0.186 47 L C 0.133 177.008 176.870 0.008 0.000 1.124 47 L CA 0.081 54.855 54.840 -0.110 0.000 0.838 47 L CB 0.106 42.051 42.059 -0.190 0.000 1.107 47 L HN 0.456 nan 8.230 nan 0.000 0.494 48 I N -0.896 119.726 120.570 0.087 0.000 2.647 48 I HA 0.305 4.476 4.170 0.001 0.000 0.295 48 I C -1.304 174.960 176.117 0.245 0.000 1.078 48 I CA -0.809 60.589 61.300 0.164 0.000 1.048 48 I CB 2.310 40.429 38.000 0.198 0.000 1.239 48 I HN -0.007 nan 8.210 nan 0.000 0.421 49 Y N 1.943 122.289 120.300 0.076 0.000 2.609 49 Y HA 0.539 5.089 4.550 0.001 0.000 0.342 49 Y C 0.115 176.120 175.900 0.175 0.000 1.058 49 Y CA -2.515 55.658 58.100 0.121 0.000 1.055 49 Y CB 0.800 39.292 38.460 0.053 0.000 1.292 49 Y HN 0.586 nan 8.280 nan 0.000 0.476 50 K N 1.371 121.999 120.400 0.379 0.000 3.156 50 K HA -0.223 4.098 4.320 0.001 0.000 0.266 50 K C 0.810 177.419 176.600 0.014 0.000 0.966 50 K CA 1.036 57.405 56.287 0.137 0.000 0.719 50 K CB -1.435 31.108 32.500 0.071 0.000 1.333 50 K HN 1.881 nan 8.250 nan 0.000 0.468 51 A N -1.934 120.931 122.820 0.076 0.000 2.066 51 A HA -0.397 3.924 4.320 0.001 0.000 0.231 51 A C 1.290 178.985 177.584 0.184 0.000 0.465 51 A CA 2.925 55.066 52.037 0.174 0.000 1.110 51 A CB -2.202 16.954 19.000 0.260 0.000 1.434 51 A HN 1.465 nan 8.150 nan 0.000 0.706 52 S N -2.770 112.965 115.700 0.058 0.000 2.787 52 S HA 0.392 4.863 4.470 0.001 0.000 0.255 52 S C 0.320 174.880 174.600 -0.066 0.000 1.051 52 S CA 0.966 59.178 58.200 0.020 0.000 1.124 52 S CB 0.071 63.277 63.200 0.011 0.000 1.104 52 S HN 0.938 nan 8.310 nan 0.000 0.623 53 T N 3.715 118.156 114.554 -0.187 0.000 2.761 53 T HA 0.451 4.802 4.350 0.001 0.000 0.296 53 T C -0.532 173.983 174.700 -0.308 0.000 0.934 53 T CA -0.182 61.714 62.100 -0.338 0.000 1.091 53 T CB 0.832 69.296 68.868 -0.673 0.000 0.896 53 T HN 0.288 nan 8.240 nan 0.000 0.515 54 L N 4.401 125.543 121.223 -0.136 0.000 2.313 54 L HA 0.318 4.659 4.340 0.001 0.000 0.282 54 L C 0.539 177.429 176.870 0.032 0.000 1.092 54 L CA -0.205 54.620 54.840 -0.025 0.000 0.831 54 L CB 0.462 42.532 42.059 0.018 0.000 1.159 54 L HN 0.479 nan 8.230 nan 0.000 0.442 55 K N 3.383 123.864 120.400 0.136 0.000 2.416 55 K HA 0.087 4.407 4.320 0.001 0.000 0.283 55 K C -0.261 176.406 176.600 0.112 0.000 1.037 55 K CA -0.137 56.282 56.287 0.221 0.000 0.995 55 K CB 0.313 32.932 32.500 0.199 0.000 0.938 55 K HN 0.783 nan 8.250 nan 0.000 0.475 56 T N 1.864 116.482 114.554 0.107 0.000 2.871 56 T HA 0.239 4.590 4.350 0.001 0.000 0.296 56 T C 1.111 175.846 174.700 0.058 0.000 0.998 56 T CA 0.129 62.271 62.100 0.071 0.000 1.162 56 T CB 0.697 69.604 68.868 0.065 0.000 0.947 56 T HN 0.877 nan 8.240 nan 0.000 0.536 57 G N 2.014 110.846 108.800 0.054 0.000 2.307 57 G HA2 -0.215 3.746 3.960 0.001 0.000 0.210 57 G HA3 -0.215 3.746 3.960 0.001 0.000 0.210 57 G C 0.071 175.004 174.900 0.055 0.000 1.005 57 G CA -0.310 44.820 45.100 0.049 0.000 0.634 57 G HN 0.984 nan 8.290 nan 0.000 0.496 58 V N 3.826 123.770 119.914 0.050 0.000 2.572 58 V HA 0.395 4.516 4.120 0.001 0.000 0.291 58 V C -1.119 175.048 176.094 0.122 0.000 1.039 58 V CA -0.741 61.588 62.300 0.048 0.000 1.055 58 V CB 1.025 32.836 31.823 -0.021 0.000 0.969 58 V HN 0.247 nan 8.190 nan 0.000 0.482 59 P HA 0.100 nan 4.420 nan 0.000 0.270 59 P C 0.785 178.209 177.300 0.206 0.000 1.223 59 P CA -0.128 63.092 63.100 0.199 0.000 0.785 59 P CB 0.427 32.264 31.700 0.229 0.000 0.923 60 S N 1.538 117.301 115.700 0.105 0.000 2.481 60 S HA -0.161 4.309 4.470 0.001 0.000 0.231 60 S C 1.510 176.125 174.600 0.025 0.000 0.996 60 S CA 0.436 58.675 58.200 0.065 0.000 0.942 60 S CB -0.742 62.475 63.200 0.029 0.000 0.768 60 S HN 0.545 nan 8.310 nan 0.000 0.520 61 R N 0.313 120.793 120.500 -0.033 0.000 2.241 61 R HA 0.060 4.401 4.340 0.001 0.000 0.224 61 R C -0.335 175.792 176.300 -0.289 0.000 1.101 61 R CA 0.491 56.477 56.100 -0.189 0.000 0.995 61 R CB -0.687 29.440 30.300 -0.288 0.000 0.870 61 R HN 0.387 nan 8.270 nan 0.000 0.463 62 F N 2.024 121.932 119.950 -0.069 0.000 2.396 62 F HA 0.269 4.796 4.527 0.001 0.000 0.343 62 F C 0.556 176.301 175.800 -0.091 0.000 1.104 62 F CA -0.102 57.840 58.000 -0.097 0.000 1.161 62 F CB 1.557 40.521 39.000 -0.059 0.000 1.146 62 F HN 0.092 nan 8.300 nan 0.000 0.522 63 S N 1.193 116.924 115.700 0.050 0.000 2.537 63 S HA 0.861 5.331 4.470 0.001 0.000 0.270 63 S C -0.830 173.742 174.600 -0.047 0.000 1.142 63 S CA -0.809 57.393 58.200 0.003 0.000 0.870 63 S CB 1.547 64.731 63.200 -0.026 0.000 1.112 63 S HN 0.974 nan 8.310 nan 0.000 0.466 64 G N 0.576 109.377 108.800 0.002 0.000 2.524 64 G HA2 0.768 4.728 3.960 0.001 0.000 0.310 64 G HA3 0.768 4.728 3.960 0.001 0.000 0.310 64 G C -0.618 174.340 174.900 0.097 0.000 1.279 64 G CA -0.398 44.730 45.100 0.047 0.000 0.974 64 G HN 1.574 nan 8.290 nan 0.000 0.484 65 S N -0.624 115.158 115.700 0.137 0.000 2.720 65 S HA 0.973 5.444 4.470 0.001 0.000 0.287 65 S C 0.077 174.775 174.600 0.164 0.000 1.168 65 S CA 0.017 58.284 58.200 0.112 0.000 0.832 65 S CB 1.695 64.913 63.200 0.031 0.000 1.166 65 S HN 2.642 nan 8.310 nan 0.000 0.493 66 G N -0.190 108.629 108.800 0.032 0.000 2.479 66 G HA2 0.453 4.414 3.960 0.001 0.000 0.686 66 G HA3 0.453 4.414 3.960 0.001 0.000 0.686 66 G C -0.519 174.212 174.900 -0.281 0.000 1.295 66 G CA 0.104 45.091 45.100 -0.189 0.000 0.922 66 G HN 2.434 nan 8.290 nan 0.000 0.582 67 S N -1.373 113.909 115.700 -0.696 0.000 2.627 67 S HA 0.930 5.400 4.470 0.001 0.000 0.268 67 S C 1.174 175.466 174.600 -0.514 0.000 1.130 67 S CA 0.698 58.641 58.200 -0.428 0.000 0.819 67 S CB 1.156 64.259 63.200 -0.161 0.000 1.100 67 S HN 3.163 nan 8.310 nan 0.000 0.465 68 G N 1.532 110.230 108.800 -0.169 0.000 2.675 68 G HA2 -0.321 3.640 3.960 0.001 0.000 0.312 68 G HA3 -0.321 3.640 3.960 0.001 0.000 0.312 68 G C 0.803 175.664 174.900 -0.065 0.000 1.186 68 G CA 1.534 46.572 45.100 -0.104 0.000 0.965 68 G HN 2.348 nan 8.290 nan 0.000 0.548 69 T N -1.531 112.932 114.554 -0.151 0.000 3.084 69 T HA 0.588 4.939 4.350 0.001 0.000 0.270 69 T C 0.243 174.892 174.700 -0.085 0.000 1.008 69 T CA 1.170 63.248 62.100 -0.037 0.000 0.900 69 T CB 0.904 69.759 68.868 -0.021 0.000 1.084 69 T HN 0.807 nan 8.240 nan 0.000 0.538 70 E N 0.225 120.182 120.200 -0.406 0.000 2.274 70 E HA 0.569 4.919 4.350 0.001 0.000 0.269 70 E C -1.926 174.323 176.600 -0.585 0.000 0.891 70 E CA -0.866 55.360 56.400 -0.290 0.000 0.784 70 E CB 1.349 30.952 29.700 -0.161 0.000 1.225 70 E HN 0.275 nan 8.360 nan 0.000 0.412 71 F N 1.457 121.470 119.950 0.104 0.000 2.569 71 F HA 0.439 4.966 4.527 0.001 0.000 0.312 71 F C 0.183 176.164 175.800 0.302 0.000 1.109 71 F CA -0.666 57.447 58.000 0.188 0.000 0.919 71 F CB 2.603 41.722 39.000 0.198 0.000 1.211 71 F HN 0.195 nan 8.300 nan 0.000 0.446 72 T N 3.357 118.153 114.554 0.403 0.000 2.885 72 T HA 0.710 5.061 4.350 0.001 0.000 0.285 72 T C -1.706 173.003 174.700 0.015 0.000 1.019 72 T CA -0.492 61.731 62.100 0.204 0.000 1.010 72 T CB 1.261 70.165 68.868 0.058 0.000 1.022 72 T HN 0.496 nan 8.240 nan 0.000 0.466 73 L N 3.596 124.586 121.223 -0.389 0.000 2.362 73 L HA 0.764 5.105 4.340 0.001 0.000 0.275 73 L C -0.747 175.857 176.870 -0.443 0.000 0.998 73 L CA 0.018 54.415 54.840 -0.738 0.000 0.820 73 L CB 2.139 43.167 42.059 -1.719 0.000 1.270 73 L HN 0.632 nan 8.230 nan 0.000 0.415 74 T N 6.126 120.488 114.554 -0.319 0.000 2.841 74 T HA 0.594 4.945 4.350 0.001 0.000 0.285 74 T C -0.328 174.201 174.700 -0.285 0.000 0.991 74 T CA -0.126 61.821 62.100 -0.255 0.000 0.966 74 T CB 0.978 69.743 68.868 -0.172 0.000 0.962 74 T HN 0.435 nan 8.240 nan 0.000 0.438 75 I N 2.539 122.894 120.570 -0.358 0.000 2.330 75 I HA 0.281 4.452 4.170 0.001 0.000 0.286 75 I C 0.210 176.108 176.117 -0.365 0.000 1.025 75 I CA -0.611 60.393 61.300 -0.492 0.000 1.197 75 I CB 1.220 38.841 38.000 -0.632 0.000 1.358 75 I HN 0.506 nan 8.210 nan 0.000 0.467 76 S N 5.235 120.745 115.700 -0.315 0.000 2.642 76 S HA 0.533 5.004 4.470 0.001 0.000 0.309 76 S C 0.603 175.074 174.600 -0.215 0.000 1.125 76 S CA -0.491 57.578 58.200 -0.220 0.000 1.055 76 S CB 0.619 63.723 63.200 -0.161 0.000 1.157 76 S HN 1.045 nan 8.310 nan 0.000 0.513 77 G N 3.205 111.882 108.800 -0.206 0.000 2.858 77 G HA2 -0.164 3.797 3.960 0.001 0.000 0.272 77 G HA3 -0.164 3.797 3.960 0.001 0.000 0.272 77 G C -0.495 174.269 174.900 -0.226 0.000 1.003 77 G CA -1.001 43.990 45.100 -0.181 0.000 1.241 77 G HN 0.619 nan 8.290 nan 0.000 0.569 78 L N 1.976 123.051 121.223 -0.246 0.000 2.453 78 L HA 0.245 4.586 4.340 0.001 0.000 0.272 78 L C 1.070 177.801 176.870 -0.232 0.000 1.182 78 L CA -0.157 54.499 54.840 -0.307 0.000 0.858 78 L CB 0.618 42.442 42.059 -0.391 0.000 1.120 78 L HN 0.503 nan 8.230 nan 0.000 0.474 79 Q N 2.017 121.705 119.800 -0.188 0.000 2.195 79 Q HA 0.229 4.570 4.340 0.001 0.000 0.250 79 Q C 0.632 176.654 176.000 0.037 0.000 0.988 79 Q CA -0.634 55.132 55.803 -0.062 0.000 0.911 79 Q CB 0.794 29.553 28.738 0.035 0.000 1.258 79 Q HN 0.438 nan 8.270 nan 0.000 0.475 80 F N 0.860 120.941 119.950 0.218 0.000 2.216 80 F HA -0.190 4.338 4.527 0.001 0.000 0.300 80 F C 1.925 177.925 175.800 0.334 0.000 1.085 80 F CA 1.648 59.853 58.000 0.341 0.000 1.326 80 F CB -0.075 39.029 39.000 0.174 0.000 1.027 80 F HN 0.638 nan 8.300 nan 0.000 0.497 81 D N -0.119 120.505 120.400 0.373 0.000 2.219 81 D HA -0.155 4.485 4.640 0.001 0.000 0.205 81 D C 1.437 177.889 176.300 0.253 0.000 0.970 81 D CA 1.128 55.292 54.000 0.273 0.000 0.851 81 D CB -0.182 40.742 40.800 0.206 0.000 0.943 81 D HN 0.094 nan 8.370 nan 0.000 0.488 82 D N -0.781 119.728 120.400 0.182 0.000 2.363 82 D HA -0.059 4.582 4.640 0.001 0.000 0.220 82 D C -0.161 176.187 176.300 0.080 0.000 0.994 82 D CA 0.177 54.259 54.000 0.137 0.000 0.890 82 D CB -0.226 40.536 40.800 -0.065 0.000 0.906 82 D HN 0.270 nan 8.370 nan 0.000 0.530 83 F N 1.045 121.121 119.950 0.209 0.000 2.434 83 F HA 0.420 4.948 4.527 0.001 0.000 0.358 83 F C 0.903 176.794 175.800 0.153 0.000 1.136 83 F CA -0.278 57.840 58.000 0.197 0.000 1.157 83 F CB 0.529 39.628 39.000 0.165 0.000 1.167 83 F HN -0.168 nan 8.300 nan 0.000 0.539 84 A N 1.782 124.751 122.820 0.248 0.000 2.573 84 A HA 0.749 5.070 4.320 0.001 0.000 0.310 84 A C -0.876 176.688 177.584 -0.033 0.000 1.142 84 A CA -0.823 51.240 52.037 0.043 0.000 0.620 84 A CB 0.669 19.587 19.000 -0.137 0.000 1.382 84 A HN 0.277 nan 8.150 nan 0.000 0.545 85 T N 0.860 115.317 114.554 -0.162 0.000 2.829 85 T HA 0.625 4.976 4.350 0.001 0.000 0.282 85 T C -1.484 172.954 174.700 -0.438 0.000 0.990 85 T CA 0.390 62.381 62.100 -0.181 0.000 1.028 85 T CB 0.262 69.050 68.868 -0.133 0.000 0.951 85 T HN 0.329 nan 8.240 nan 0.000 0.460 86 Y N 2.264 122.493 120.300 -0.118 0.000 2.352 86 Y HA 0.414 4.965 4.550 0.001 0.000 0.339 86 Y C 0.747 176.633 175.900 -0.023 0.000 0.992 86 Y CA -0.949 57.167 58.100 0.027 0.000 1.100 86 Y CB 1.250 39.804 38.460 0.157 0.000 1.192 86 Y HN 0.592 nan 8.280 nan 0.000 0.458 87 H N 1.885 121.278 119.070 0.537 0.000 2.529 87 H HA 0.440 4.997 4.556 0.001 0.000 0.348 87 H C -0.614 174.988 175.328 0.456 0.000 1.079 87 H CA -1.026 55.291 56.048 0.448 0.000 1.198 87 H CB 1.543 31.510 29.762 0.342 0.000 1.521 87 H HN 0.857 nan 8.280 nan 0.000 0.514 88 c N 2.371 121.120 118.600 0.249 0.000 2.370 88 c HA 0.662 5.233 4.570 0.001 0.000 0.354 88 c C 0.071 174.143 174.090 -0.031 0.000 1.218 88 c CA -0.668 55.479 56.329 -0.303 0.000 2.154 88 c CB 1.105 43.019 42.510 -0.992 0.000 2.391 88 c HN 0.849 nan 8.230 nan 0.000 0.540 89 Q N 1.322 121.033 119.800 -0.147 0.000 2.315 89 Q HA 0.360 4.700 4.340 0.001 0.000 0.273 89 Q C -1.728 174.188 176.000 -0.139 0.000 1.053 89 Q CA -0.234 55.426 55.803 -0.238 0.000 0.817 89 Q CB 1.692 30.269 28.738 -0.269 0.000 1.326 89 Q HN 1.029 nan 8.270 nan 0.000 0.423 90 H N 3.539 122.448 119.070 -0.268 0.000 2.476 90 H HA 0.440 4.997 4.556 0.002 0.000 0.328 90 H C -1.881 173.365 175.328 -0.137 0.000 1.073 90 H CA -0.260 55.652 56.048 -0.226 0.000 1.229 90 H CB 0.467 30.100 29.762 -0.215 0.000 1.432 90 H HN 0.513 nan 8.280 nan 0.000 0.477 91 Y N 2.916 122.897 120.300 -0.531 0.000 2.350 91 Y HA 0.838 5.389 4.550 0.002 0.000 0.338 91 Y C -1.330 174.223 175.900 -0.578 0.000 0.961 91 Y CA -1.157 56.629 58.100 -0.522 0.000 1.100 91 Y CB 0.822 39.122 38.460 -0.268 0.000 1.179 91 Y HN 0.869 nan 8.280 nan 0.000 0.454 92 A N 2.302 124.819 122.820 -0.505 0.000 2.566 92 A HA 0.770 5.091 4.320 0.001 0.000 0.297 92 A C 0.427 177.808 177.584 -0.339 0.000 1.059 92 A CA -0.307 51.447 52.037 -0.472 0.000 0.691 92 A CB 0.686 19.457 19.000 -0.381 0.000 1.282 92 A HN 2.148 nan 8.150 nan 0.000 0.401 93 G N 0.540 109.111 108.800 -0.382 0.000 2.596 93 G HA2 -0.321 3.640 3.960 0.001 0.000 0.304 93 G HA3 -0.321 3.640 3.960 0.001 0.000 0.304 93 G C 0.467 175.051 174.900 -0.526 0.000 1.189 93 G CA 1.522 46.357 45.100 -0.442 0.000 0.986 93 G HN 1.503 nan 8.290 nan 0.000 0.548 94 Y N 1.105 121.348 120.300 -0.095 0.000 2.445 94 Y HA 0.635 5.185 4.550 0.001 0.000 0.247 94 Y C 1.932 177.787 175.900 -0.076 0.000 1.129 94 Y CA 0.565 58.618 58.100 -0.077 0.000 1.251 94 Y CB 0.568 38.994 38.460 -0.057 0.000 1.176 94 Y HN 0.508 nan 8.280 nan 0.000 0.522 95 S N 0.118 115.831 115.700 0.021 0.000 2.738 95 S HA 0.883 5.354 4.470 0.001 0.000 0.284 95 S C -0.428 174.113 174.600 -0.097 0.000 1.146 95 S CA 0.016 58.206 58.200 -0.017 0.000 0.997 95 S CB 0.988 64.178 63.200 -0.017 0.000 1.081 95 S HN 0.222 nan 8.310 nan 0.000 0.553 96 A N 0.522 123.281 122.820 -0.102 0.000 2.608 96 A HA 0.698 5.018 4.320 0.001 0.000 0.292 96 A C -0.720 176.767 177.584 -0.161 0.000 1.066 96 A CA -0.519 51.395 52.037 -0.204 0.000 0.676 96 A CB 1.470 20.327 19.000 -0.237 0.000 1.277 96 A HN 0.754 nan 8.150 nan 0.000 0.413 97 T N 0.115 114.519 114.554 -0.249 0.000 2.923 97 T HA 0.721 5.072 4.350 0.001 0.000 0.311 97 T C -1.567 172.988 174.700 -0.242 0.000 1.183 97 T CA -0.266 61.773 62.100 -0.103 0.000 1.020 97 T CB 0.447 69.329 68.868 0.024 0.000 1.165 97 T HN 0.550 nan 8.240 nan 0.000 0.482 98 F N 1.278 121.239 119.950 0.019 0.000 2.557 98 F HA 0.751 5.278 4.527 0.001 0.000 0.336 98 F C 1.307 177.134 175.800 0.046 0.000 1.058 98 F CA -0.437 57.578 58.000 0.025 0.000 0.988 98 F CB 1.360 40.357 39.000 -0.005 0.000 1.275 98 F HN 0.756 nan 8.300 nan 0.000 0.488 99 G N -0.138 108.824 108.800 0.270 0.000 2.588 99 G HA2 0.323 4.284 3.960 0.001 0.000 0.281 99 G HA3 0.323 4.284 3.960 0.001 0.000 0.281 99 G C 0.025 175.063 174.900 0.230 0.000 1.236 99 G CA -0.367 44.853 45.100 0.200 0.000 0.969 99 G HN 0.628 nan 8.290 nan 0.000 0.504 100 Q N -0.705 119.204 119.800 0.182 0.000 2.297 100 Q HA 0.327 4.668 4.340 0.001 0.000 0.204 100 Q C 1.205 177.319 176.000 0.190 0.000 0.962 100 Q CA 1.105 57.004 55.803 0.161 0.000 0.879 100 Q CB 0.108 28.917 28.738 0.119 0.000 0.947 100 Q HN 1.189 nan 8.270 nan 0.000 0.462 101 G N -0.821 108.106 108.800 0.211 0.000 2.697 101 G HA2 -0.075 3.886 3.960 0.001 0.000 0.686 101 G HA3 -0.075 3.886 3.960 0.001 0.000 0.686 101 G C -0.737 174.231 174.900 0.114 0.000 1.179 101 G CA -0.627 44.555 45.100 0.137 0.000 0.765 101 G HN -0.035 nan 8.290 nan 0.000 0.649 102 T N 1.464 116.080 114.554 0.105 0.000 2.841 102 T HA 0.607 4.958 4.350 0.001 0.000 0.285 102 T C 0.292 175.082 174.700 0.150 0.000 0.991 102 T CA -0.600 61.589 62.100 0.148 0.000 0.966 102 T CB 1.582 70.569 68.868 0.198 0.000 0.962 102 T HN 0.691 nan 8.240 nan 0.000 0.438 103 R N 2.750 123.332 120.500 0.137 0.000 2.229 103 R HA 0.579 4.919 4.340 0.001 0.000 0.328 103 R C -1.021 175.408 176.300 0.216 0.000 1.009 103 R CA -0.439 55.757 56.100 0.159 0.000 0.864 103 R CB 0.585 30.959 30.300 0.123 0.000 1.085 103 R HN 0.407 nan 8.270 nan 0.000 0.453 104 V N 5.654 125.740 119.914 0.286 0.000 2.350 104 V HA 0.222 4.343 4.120 0.001 0.000 0.276 104 V C -0.074 176.331 176.094 0.519 0.000 1.028 104 V CA -0.423 62.077 62.300 0.333 0.000 0.860 104 V CB 1.035 33.022 31.823 0.274 0.000 0.990 104 V HN 0.844 nan 8.190 nan 0.000 0.453 105 E N 4.943 125.441 120.200 0.497 0.000 2.320 105 E HA 0.705 5.055 4.350 0.001 0.000 0.264 105 E C -1.018 175.786 176.600 0.340 0.000 0.923 105 E CA -1.151 55.512 56.400 0.439 0.000 0.796 105 E CB 2.256 32.203 29.700 0.411 0.000 1.262 105 E HN 0.454 nan 8.360 nan 0.000 0.428 106 I N 1.579 122.101 120.570 -0.080 0.000 2.471 106 I HA 0.113 4.284 4.170 0.001 0.000 0.286 106 I C 0.293 176.387 176.117 -0.038 0.000 1.079 106 I CA -0.550 60.618 61.300 -0.219 0.000 1.398 106 I CB 0.505 38.221 38.000 -0.474 0.000 1.403 106 I HN 0.469 nan 8.210 nan 0.000 0.530 107 K N 6.925 127.337 120.400 0.021 0.000 2.412 107 K HA 0.300 4.621 4.320 0.001 0.000 0.281 107 K C -0.366 176.129 176.600 -0.174 0.000 1.027 107 K CA -0.003 56.288 56.287 0.007 0.000 0.989 107 K CB 0.523 33.060 32.500 0.062 0.000 0.935 107 K HN 0.696 nan 8.250 nan 0.000 0.475 108 R N 0.292 120.579 120.500 -0.354 0.000 2.762 108 R HA 0.391 4.732 4.340 0.001 0.000 0.271 108 R C -1.105 175.036 176.300 -0.264 0.000 1.038 108 R CA -0.785 55.097 56.100 -0.364 0.000 0.906 108 R CB -0.253 29.760 30.300 -0.479 0.000 1.259 108 R HN 0.536 nan 8.270 nan 0.000 0.457 109 T N -1.004 113.476 114.554 -0.123 0.000 2.900 109 T HA 0.329 4.679 4.350 0.001 0.000 0.307 109 T C 0.524 175.317 174.700 0.154 0.000 1.065 109 T CA -0.774 61.344 62.100 0.029 0.000 1.105 109 T CB 0.757 69.641 68.868 0.026 0.000 0.979 109 T HN 0.375 nan 8.240 nan 0.000 0.544 110 V N 1.922 121.984 119.914 0.248 0.000 2.599 110 V HA 0.425 4.546 4.120 0.001 0.000 0.300 110 V C 0.776 177.029 176.094 0.266 0.000 1.034 110 V CA 0.145 62.647 62.300 0.337 0.000 1.115 110 V CB -0.251 31.712 31.823 0.234 0.000 0.934 110 V HN 1.231 nan 8.190 nan 0.000 0.485 111 A N 4.766 127.785 122.820 0.332 0.000 2.343 111 A HA 0.833 5.154 4.320 0.001 0.000 0.308 111 A C 0.012 177.709 177.584 0.188 0.000 1.092 111 A CA -0.269 51.900 52.037 0.220 0.000 0.751 111 A CB 1.286 20.394 19.000 0.180 0.000 1.203 111 A HN 1.278 nan 8.150 nan 0.000 0.452 112 A N 4.349 127.243 122.820 0.123 0.000 2.401 112 A HA 0.700 5.020 4.320 0.001 0.000 0.259 112 A C -2.227 175.354 177.584 -0.005 0.000 1.103 112 A CA -1.334 50.729 52.037 0.044 0.000 0.789 112 A CB -0.306 18.734 19.000 0.066 0.000 1.035 112 A HN 0.613 nan 8.150 nan 0.000 0.491 113 P HA 0.155 nan 4.420 nan 0.000 0.271 113 P C -0.554 176.736 177.300 -0.018 0.000 1.218 113 P CA -0.056 63.046 63.100 0.004 0.000 0.780 113 P CB 0.779 32.378 31.700 -0.168 0.000 0.901 114 S N 1.117 116.836 115.700 0.033 0.000 2.422 114 S HA 0.306 4.776 4.470 0.001 0.000 0.298 114 S C 0.137 174.602 174.600 -0.225 0.000 1.118 114 S CA -0.640 57.503 58.200 -0.095 0.000 1.083 114 S CB 0.397 63.629 63.200 0.054 0.000 0.971 114 S HN 0.181 nan 8.310 nan 0.000 0.478 115 V N 4.894 124.550 119.914 -0.430 0.000 2.407 115 V HA 0.520 4.641 4.120 0.001 0.000 0.278 115 V C -0.715 174.984 176.094 -0.658 0.000 1.037 115 V CA -0.411 61.670 62.300 -0.365 0.000 0.900 115 V CB 0.100 31.775 31.823 -0.246 0.000 0.983 115 V HN 0.726 nan 8.190 nan 0.000 0.459 116 F N 4.506 124.408 119.950 -0.080 0.000 2.540 116 F HA 0.661 5.189 4.527 0.001 0.000 0.317 116 F C -0.159 175.447 175.800 -0.323 0.000 1.104 116 F CA -0.603 57.260 58.000 -0.228 0.000 0.913 116 F CB 1.932 40.786 39.000 -0.242 0.000 1.170 116 F HN 0.317 nan 8.300 nan 0.000 0.450 117 I N 2.559 122.979 120.570 -0.251 0.000 2.603 117 I HA 0.615 4.786 4.170 0.001 0.000 0.300 117 I C -1.679 174.198 176.117 -0.400 0.000 1.017 117 I CA -0.712 60.514 61.300 -0.124 0.000 1.098 117 I CB 1.468 39.555 38.000 0.146 0.000 1.279 117 I HN 0.437 nan 8.210 nan 0.000 0.437 118 F N 6.515 126.617 119.950 0.253 0.000 2.539 118 F HA 0.539 5.066 4.527 0.001 0.000 0.318 118 F C -2.332 173.464 175.800 -0.007 0.000 1.135 118 F CA -2.148 55.902 58.000 0.083 0.000 0.915 118 F CB 1.339 40.379 39.000 0.067 0.000 1.176 118 F HN 0.234 nan 8.300 nan 0.000 0.440 119 P HA 0.235 nan 4.420 nan 0.000 0.274 119 P C -2.555 174.655 177.300 -0.150 0.000 1.246 119 P CA -1.301 61.542 63.100 -0.428 0.000 0.795 119 P CB -0.046 31.148 31.700 -0.843 0.000 1.006 120 P HA 0.041 nan 4.420 nan 0.000 0.272 120 P C -0.309 176.893 177.300 -0.163 0.000 1.223 120 P CA -0.014 62.959 63.100 -0.210 0.000 0.784 120 P CB 0.256 31.723 31.700 -0.388 0.000 0.923 121 S N 0.647 116.273 115.700 -0.123 0.000 2.576 121 S HA 0.071 4.542 4.470 0.001 0.000 0.276 121 S C 0.827 175.375 174.600 -0.087 0.000 1.339 121 S CA -0.382 57.763 58.200 -0.092 0.000 1.039 121 S CB 0.287 63.441 63.200 -0.078 0.000 0.902 121 S HN 0.332 nan 8.310 nan 0.000 0.516 122 D N 0.906 121.270 120.400 -0.059 0.000 2.221 122 D HA -0.113 4.528 4.640 0.001 0.000 0.204 122 D C 1.659 177.935 176.300 -0.040 0.000 0.982 122 D CA 1.194 55.170 54.000 -0.040 0.000 0.857 122 D CB -0.143 40.645 40.800 -0.021 0.000 0.934 122 D HN 0.857 nan 8.370 nan 0.000 0.475 123 E N 0.332 120.505 120.200 -0.045 0.000 2.047 123 E HA -0.172 4.178 4.350 0.001 0.000 0.191 123 E C 1.946 178.517 176.600 -0.049 0.000 0.987 123 E CA 0.626 57.002 56.400 -0.041 0.000 0.799 123 E CB 0.111 29.787 29.700 -0.040 0.000 0.752 123 E HN 0.238 nan 8.360 nan 0.000 0.449 124 Q N 0.305 120.066 119.800 -0.065 0.000 2.119 124 Q HA -0.143 4.198 4.340 0.001 0.000 0.201 124 Q C 2.348 178.299 176.000 -0.083 0.000 0.972 124 Q CA 0.647 56.405 55.803 -0.075 0.000 0.847 124 Q CB -0.002 28.679 28.738 -0.094 0.000 0.903 124 Q HN 0.322 nan 8.270 nan 0.000 0.433 125 L N 1.207 122.372 121.223 -0.097 0.000 2.046 125 L HA -0.196 4.145 4.340 0.001 0.000 0.208 125 L C 2.259 179.105 176.870 -0.042 0.000 1.077 125 L CA 1.875 56.660 54.840 -0.092 0.000 0.747 125 L CB -0.570 41.435 42.059 -0.091 0.000 0.896 125 L HN 0.181 nan 8.230 nan 0.000 0.432 126 K N 0.067 120.449 120.400 -0.031 0.000 2.147 126 K HA -0.128 4.193 4.320 0.001 0.000 0.205 126 K C 2.142 178.731 176.600 -0.018 0.000 1.049 126 K CA 1.565 57.843 56.287 -0.016 0.000 0.936 126 K CB -0.067 32.424 32.500 -0.015 0.000 0.722 126 K HN 0.477 nan 8.250 nan 0.000 0.446 127 S N -1.974 113.709 115.700 -0.027 0.000 2.496 127 S HA 0.143 4.614 4.470 0.001 0.000 0.224 127 S C 1.400 175.987 174.600 -0.023 0.000 0.996 127 S CA 0.524 58.709 58.200 -0.024 0.000 0.927 127 S CB 0.325 63.508 63.200 -0.029 0.000 0.774 127 S HN 0.478 nan 8.310 nan 0.000 0.524 128 G N -0.322 108.462 108.800 -0.027 0.000 2.227 128 G HA2 -0.064 3.897 3.960 0.001 0.000 0.168 128 G HA3 -0.064 3.897 3.960 0.001 0.000 0.168 128 G C 0.021 174.903 174.900 -0.029 0.000 1.006 128 G CA -0.081 45.007 45.100 -0.019 0.000 0.684 128 G HN 0.657 nan 8.290 nan 0.000 0.489 129 T N 0.342 114.864 114.554 -0.054 0.000 2.893 129 T HA 0.790 5.141 4.350 0.001 0.000 0.291 129 T C -0.284 174.333 174.700 -0.138 0.000 1.028 129 T CA 0.221 62.277 62.100 -0.073 0.000 0.995 129 T CB 2.226 71.055 68.868 -0.063 0.000 1.051 129 T HN 1.415 nan 8.240 nan 0.000 0.470 130 A N 1.628 124.340 122.820 -0.179 0.000 2.319 130 A HA 0.714 5.035 4.320 0.001 0.000 0.310 130 A C -0.198 177.236 177.584 -0.249 0.000 1.152 130 A CA -0.724 51.111 52.037 -0.336 0.000 0.783 130 A CB 0.870 19.500 19.000 -0.615 0.000 1.184 130 A HN 0.648 nan 8.150 nan 0.000 0.474 131 S N 1.570 117.137 115.700 -0.221 0.000 2.520 131 S HA 0.448 4.918 4.470 0.001 0.000 0.324 131 S C -0.341 174.197 174.600 -0.103 0.000 1.069 131 S CA -0.432 57.682 58.200 -0.143 0.000 1.121 131 S CB 1.051 64.198 63.200 -0.089 0.000 0.971 131 S HN 0.568 nan 8.310 nan 0.000 0.463 132 V N 4.445 124.296 119.914 -0.104 0.000 2.364 132 V HA 0.383 4.504 4.120 0.001 0.000 0.272 132 V C 0.032 176.248 176.094 0.204 0.000 1.036 132 V CA -0.608 61.728 62.300 0.061 0.000 0.880 132 V CB 1.130 32.962 31.823 0.016 0.000 0.991 132 V HN 0.599 nan 8.190 nan 0.000 0.460 133 V N 4.269 124.427 119.914 0.406 0.000 2.483 133 V HA 0.378 4.498 4.120 0.001 0.000 0.295 133 V C -0.067 176.413 176.094 0.643 0.000 1.035 133 V CA -0.431 62.168 62.300 0.498 0.000 0.896 133 V CB 1.776 33.821 31.823 0.369 0.000 0.986 133 V HN 0.988 nan 8.190 nan 0.000 0.447 134 c N 7.050 125.993 118.600 0.572 0.000 2.316 134 c HA 0.687 5.258 4.570 0.001 0.000 0.324 134 c C -0.467 173.788 174.090 0.274 0.000 1.226 134 c CA -0.721 55.792 56.329 0.308 0.000 1.450 134 c CB 0.167 42.649 42.510 -0.048 0.000 2.123 134 c HN 0.824 nan 8.230 nan 0.000 0.454 135 L N 6.863 128.276 121.223 0.317 0.000 2.275 135 L HA 0.705 5.046 4.340 0.001 0.000 0.288 135 L C -1.036 175.994 176.870 0.267 0.000 1.046 135 L CA 0.070 55.114 54.840 0.341 0.000 0.805 135 L CB 1.041 43.392 42.059 0.487 0.000 1.193 135 L HN 0.567 nan 8.230 nan 0.000 0.426 136 L N 5.471 126.844 121.223 0.249 0.000 2.301 136 L HA 0.472 4.813 4.340 0.001 0.000 0.278 136 L C -0.354 176.754 176.870 0.396 0.000 1.022 136 L CA 0.008 54.990 54.840 0.236 0.000 0.854 136 L CB 0.732 42.862 42.059 0.119 0.000 1.226 136 L HN 0.637 nan 8.230 nan 0.000 0.429 137 N N 2.564 121.469 118.700 0.341 0.000 2.438 137 N HA 0.327 5.068 4.740 0.001 0.000 0.282 137 N C -0.636 175.018 175.510 0.240 0.000 1.037 137 N CA -0.245 52.982 53.050 0.295 0.000 0.942 137 N CB 0.570 39.256 38.487 0.332 0.000 1.136 137 N HN 0.376 nan 8.380 nan 0.000 0.481 138 N N 1.536 120.298 118.700 0.104 0.000 2.573 138 N HA -0.220 4.521 4.740 0.001 0.000 0.280 138 N C -1.542 174.019 175.510 0.084 0.000 1.187 138 N CA 0.907 53.965 53.050 0.014 0.000 0.717 138 N CB -1.477 37.035 38.487 0.040 0.000 0.899 138 N HN 0.467 nan 8.380 nan 0.000 0.546 139 F N -1.034 118.953 119.950 0.061 0.000 2.593 139 F HA 0.851 5.379 4.527 0.001 0.000 0.320 139 F C -0.486 175.458 175.800 0.238 0.000 1.060 139 F CA -1.459 56.543 58.000 0.003 0.000 0.940 139 F CB 1.587 40.416 39.000 -0.284 0.000 1.268 139 F HN 0.110 nan 8.300 nan 0.000 0.475 140 Y N 2.574 123.082 120.300 0.347 0.000 2.480 140 Y HA 0.535 5.085 4.550 0.001 0.000 0.329 140 Y C -2.945 173.256 175.900 0.501 0.000 1.127 140 Y CA -2.138 56.213 58.100 0.418 0.000 1.037 140 Y CB 2.468 41.057 38.460 0.216 0.000 1.320 140 Y HN 0.528 nan 8.280 nan 0.000 0.446 141 P HA 0.205 nan 4.420 nan 0.000 0.302 141 P C 0.060 177.450 177.300 0.150 0.000 1.301 141 P CA 0.067 62.853 63.100 -0.523 0.000 0.745 141 P CB 1.101 32.487 31.700 -0.522 0.000 1.331 142 R N -0.255 120.187 120.500 -0.098 0.000 2.090 142 R HA -0.048 4.293 4.340 0.001 0.000 0.228 142 R C 0.647 177.013 176.300 0.109 0.000 1.110 142 R CA 0.758 56.746 56.100 -0.185 0.000 0.973 142 R CB -0.235 29.657 30.300 -0.680 0.000 0.869 142 R HN 0.497 nan 8.270 nan 0.000 0.440 143 E N 1.343 121.552 120.200 0.016 0.000 2.238 143 E HA 0.193 4.543 4.350 0.001 0.000 0.264 143 E C -1.176 175.428 176.600 0.007 0.000 1.136 143 E CA 0.142 56.535 56.400 -0.010 0.000 0.929 143 E CB 1.078 30.740 29.700 -0.063 0.000 1.010 143 E HN 0.269 nan 8.360 nan 0.000 0.440 144 A N 3.993 126.781 122.820 -0.054 0.000 2.414 144 A HA 0.584 4.904 4.320 0.001 0.000 0.306 144 A C -0.758 176.741 177.584 -0.140 0.000 1.054 144 A CA -1.027 50.906 52.037 -0.173 0.000 0.724 144 A CB 1.434 20.034 19.000 -0.666 0.000 1.267 144 A HN 0.315 nan 8.150 nan 0.000 0.418 145 K N 1.368 121.692 120.400 -0.125 0.000 2.292 145 K HA 0.588 4.908 4.320 0.001 0.000 0.257 145 K C -1.099 175.427 176.600 -0.123 0.000 0.940 145 K CA -0.521 55.708 56.287 -0.096 0.000 0.811 145 K CB 1.875 34.332 32.500 -0.070 0.000 1.120 145 K HN 0.413 nan 8.250 nan 0.000 0.428 146 V N 2.890 122.737 119.914 -0.112 0.000 2.417 146 V HA 0.319 4.439 4.120 0.001 0.000 0.291 146 V C -0.252 175.738 176.094 -0.174 0.000 1.024 146 V CA -0.829 61.362 62.300 -0.181 0.000 0.861 146 V CB 1.610 33.329 31.823 -0.173 0.000 0.985 146 V HN 0.601 nan 8.190 nan 0.000 0.436 147 Q N 2.758 122.411 119.800 -0.246 0.000 2.342 147 Q HA 0.535 4.876 4.340 0.001 0.000 0.267 147 Q C -1.736 174.104 176.000 -0.268 0.000 1.038 147 Q CA -0.277 55.432 55.803 -0.157 0.000 0.832 147 Q CB 1.990 30.668 28.738 -0.099 0.000 1.323 147 Q HN 0.692 nan 8.270 nan 0.000 0.448 148 W N 2.775 124.076 121.300 0.002 0.000 2.478 148 W HA 0.534 5.195 4.660 0.001 0.000 0.318 148 W C -0.376 176.126 176.519 -0.027 0.000 1.062 148 W CA -0.573 56.776 57.345 0.007 0.000 1.210 148 W CB 1.457 30.939 29.460 0.037 0.000 1.325 148 W HN 0.279 nan 8.180 nan 0.000 0.496 149 K N 2.635 123.159 120.400 0.206 0.000 2.463 149 K HA 0.560 4.881 4.320 0.001 0.000 0.255 149 K C -1.318 175.266 176.600 -0.028 0.000 0.942 149 K CA -0.858 55.458 56.287 0.048 0.000 0.814 149 K CB 2.247 34.734 32.500 -0.022 0.000 1.122 149 K HN 0.152 nan 8.250 nan 0.000 0.425 150 V N 3.578 123.400 119.914 -0.154 0.000 2.350 150 V HA 0.115 4.235 4.120 0.001 0.000 0.285 150 V C -0.323 175.521 176.094 -0.417 0.000 1.014 150 V CA -0.611 61.441 62.300 -0.412 0.000 0.831 150 V CB 1.220 32.741 31.823 -0.503 0.000 1.000 150 V HN 0.872 nan 8.190 nan 0.000 0.433 151 D N 4.268 124.441 120.400 -0.378 0.000 2.751 151 D HA -0.199 4.441 4.640 0.001 0.000 0.233 151 D C 0.929 177.132 176.300 -0.162 0.000 1.149 151 D CA 1.203 55.060 54.000 -0.238 0.000 0.682 151 D CB -0.881 39.798 40.800 -0.201 0.000 1.068 151 D HN 0.814 nan 8.370 nan 0.000 0.429 152 N N -2.804 115.810 118.700 -0.144 0.000 2.878 152 N HA -0.217 4.523 4.740 0.001 0.000 0.247 152 N C -0.098 175.359 175.510 -0.088 0.000 1.021 152 N CA 1.316 54.308 53.050 -0.097 0.000 0.873 152 N CB -1.174 37.269 38.487 -0.074 0.000 1.128 152 N HN 0.598 nan 8.380 nan 0.000 0.571 153 A N 0.433 123.183 122.820 -0.118 0.000 2.290 153 A HA 0.615 4.935 4.320 0.001 0.000 0.310 153 A C 0.334 177.879 177.584 -0.064 0.000 1.202 153 A CA -0.497 51.483 52.037 -0.096 0.000 0.837 153 A CB 0.833 19.754 19.000 -0.132 0.000 1.139 153 A HN 0.242 nan 8.150 nan 0.000 0.509 154 L N 2.093 123.297 121.223 -0.031 0.000 2.416 154 L HA 0.228 4.569 4.340 0.001 0.000 0.272 154 L C 0.035 176.917 176.870 0.020 0.000 1.161 154 L CA 0.681 55.523 54.840 0.004 0.000 0.845 154 L CB 0.627 42.688 42.059 0.004 0.000 1.119 154 L HN 0.681 nan 8.230 nan 0.000 0.464 155 Q N 3.256 123.098 119.800 0.069 0.000 2.266 155 Q HA 0.637 4.978 4.340 0.001 0.000 0.261 155 Q C -0.865 175.187 176.000 0.087 0.000 0.985 155 Q CA -0.475 55.374 55.803 0.077 0.000 0.873 155 Q CB 1.936 30.747 28.738 0.121 0.000 1.306 155 Q HN 0.757 nan 8.270 nan 0.000 0.447 156 S N -1.716 114.019 115.700 0.058 0.000 2.537 156 S HA 0.675 5.146 4.470 0.001 0.000 0.270 156 S C 0.477 175.101 174.600 0.040 0.000 1.142 156 S CA 0.026 58.261 58.200 0.058 0.000 0.870 156 S CB 1.722 64.948 63.200 0.044 0.000 1.112 156 S HN 0.947 nan 8.310 nan 0.000 0.466 157 G N 2.319 111.144 108.800 0.042 0.000 2.205 157 G HA2 -0.316 3.644 3.960 0.001 0.000 0.261 157 G HA3 -0.316 3.644 3.960 0.001 0.000 0.261 157 G C 0.259 175.169 174.900 0.017 0.000 0.980 157 G CA 0.589 45.706 45.100 0.028 0.000 0.632 157 G HN 1.548 nan 8.290 nan 0.000 0.533 158 N N 0.203 118.907 118.700 0.007 0.000 2.275 158 N HA 0.377 5.118 4.740 0.001 0.000 0.236 158 N C 0.199 175.671 175.510 -0.064 0.000 1.154 158 N CA 0.641 53.676 53.050 -0.025 0.000 0.866 158 N CB 0.284 38.751 38.487 -0.033 0.000 1.093 158 N HN 0.948 nan 8.380 nan 0.000 0.515 159 S N -1.303 114.387 115.700 -0.016 0.000 2.569 159 S HA 0.601 5.072 4.470 0.001 0.000 0.280 159 S C -0.936 173.703 174.600 0.066 0.000 1.111 159 S CA -0.799 57.401 58.200 -0.001 0.000 0.887 159 S CB 2.416 65.650 63.200 0.058 0.000 1.095 159 S HN 0.129 nan 8.310 nan 0.000 0.476 160 Q N 0.508 120.357 119.800 0.082 0.000 2.397 160 Q HA 0.557 4.898 4.340 0.001 0.000 0.275 160 Q C -1.187 174.891 176.000 0.130 0.000 1.090 160 Q CA -0.737 55.120 55.803 0.090 0.000 0.809 160 Q CB 2.495 31.267 28.738 0.058 0.000 1.362 160 Q HN 0.872 nan 8.270 nan 0.000 0.431 161 E N -0.035 120.237 120.200 0.120 0.000 2.392 161 E HA 0.762 5.112 4.350 0.001 0.000 0.269 161 E C -1.309 175.356 176.600 0.108 0.000 0.924 161 E CA -0.814 55.666 56.400 0.133 0.000 0.784 161 E CB 2.387 32.173 29.700 0.143 0.000 1.292 161 E HN 0.314 nan 8.360 nan 0.000 0.447 162 S N 0.346 116.117 115.700 0.119 0.000 2.546 162 S HA 0.581 5.052 4.470 0.001 0.000 0.274 162 S C -1.523 173.152 174.600 0.126 0.000 1.121 162 S CA -0.582 57.681 58.200 0.105 0.000 0.887 162 S CB 1.749 65.003 63.200 0.091 0.000 1.094 162 S HN 0.417 nan 8.310 nan 0.000 0.474 163 V N 2.813 122.798 119.914 0.118 0.000 2.789 163 V HA 0.584 4.705 4.120 0.001 0.000 0.311 163 V C 0.267 176.435 176.094 0.124 0.000 1.073 163 V CA -0.898 61.486 62.300 0.141 0.000 0.921 163 V CB 1.970 33.879 31.823 0.144 0.000 1.009 163 V HN 1.007 nan 8.190 nan 0.000 0.426 164 T N 0.414 115.043 114.554 0.125 0.000 2.899 164 T HA 0.500 4.851 4.350 0.001 0.000 0.284 164 T C -0.091 174.702 174.700 0.155 0.000 1.004 164 T CA -0.716 61.444 62.100 0.099 0.000 1.043 164 T CB 1.201 70.097 68.868 0.047 0.000 1.013 164 T HN 0.580 nan 8.240 nan 0.000 0.518 165 E N 1.089 121.351 120.200 0.104 0.000 2.392 165 E HA 0.088 4.439 4.350 0.001 0.000 0.256 165 E C 0.285 176.863 176.600 -0.036 0.000 1.145 165 E CA -0.250 56.215 56.400 0.108 0.000 0.929 165 E CB 0.422 30.163 29.700 0.068 0.000 0.998 165 E HN 0.655 nan 8.360 nan 0.000 0.442 166 Q N 1.312 121.014 119.800 -0.164 0.000 2.269 166 Q HA -0.084 4.257 4.340 0.001 0.000 0.300 166 Q C -0.010 175.845 176.000 -0.242 0.000 1.070 166 Q CA 0.500 56.052 55.803 -0.418 0.000 0.957 166 Q CB 0.402 28.891 28.738 -0.415 0.000 1.131 166 Q HN 0.300 nan 8.270 nan 0.000 0.377 167 D N 0.981 121.230 120.400 -0.251 0.000 2.425 167 D HA -0.045 4.596 4.640 0.001 0.000 0.247 167 D C 0.679 176.888 176.300 -0.153 0.000 1.147 167 D CA 0.133 54.033 54.000 -0.165 0.000 0.879 167 D CB 0.982 41.692 40.800 -0.150 0.000 1.179 167 D HN 0.633 nan 8.370 nan 0.000 0.456 168 S N 3.513 119.138 115.700 -0.125 0.000 2.474 168 S HA -0.132 4.339 4.470 0.001 0.000 0.235 168 S C 1.525 176.052 174.600 -0.121 0.000 0.997 168 S CA 0.563 58.683 58.200 -0.133 0.000 0.949 168 S CB 0.295 63.414 63.200 -0.135 0.000 0.766 168 S HN 0.531 nan 8.310 nan 0.000 0.517 169 K N 1.448 121.786 120.400 -0.105 0.000 2.121 169 K HA -0.031 4.289 4.320 0.001 0.000 0.203 169 K C 0.983 177.530 176.600 -0.089 0.000 1.041 169 K CA 1.485 57.721 56.287 -0.086 0.000 0.969 169 K CB 0.058 32.516 32.500 -0.070 0.000 0.799 169 K HN 0.534 nan 8.250 nan 0.000 0.456 170 D N -1.566 118.770 120.400 -0.107 0.000 2.500 170 D HA 0.056 4.697 4.640 0.001 0.000 0.217 170 D C -0.237 175.960 176.300 -0.171 0.000 1.159 170 D CA 0.057 53.987 54.000 -0.116 0.000 0.828 170 D CB 0.625 41.372 40.800 -0.089 0.000 1.039 170 D HN -0.002 nan 8.370 nan 0.000 0.512 171 S N -0.208 115.370 115.700 -0.203 0.000 3.561 171 S HA -0.159 4.312 4.470 0.001 0.000 0.318 171 S C 0.486 174.869 174.600 -0.362 0.000 1.181 171 S CA 1.071 59.100 58.200 -0.286 0.000 0.916 171 S CB -2.453 60.576 63.200 -0.285 0.000 0.966 171 S HN 0.826 nan 8.310 nan 0.000 0.550 172 T N -1.108 113.260 114.554 -0.309 0.000 2.912 172 T HA 0.730 5.081 4.350 0.001 0.000 0.280 172 T C -0.259 174.143 174.700 -0.495 0.000 0.989 172 T CA -0.634 61.289 62.100 -0.295 0.000 0.995 172 T CB 0.909 69.686 68.868 -0.152 0.000 1.077 172 T HN 0.161 nan 8.240 nan 0.000 0.531 173 Y N -0.356 119.717 120.300 -0.377 0.000 2.457 173 Y HA 0.626 5.177 4.550 0.001 0.000 0.333 173 Y C 0.575 175.925 175.900 -0.916 0.000 1.119 173 Y CA -0.821 56.931 58.100 -0.581 0.000 1.143 173 Y CB 2.235 40.313 38.460 -0.637 0.000 1.230 173 Y HN 0.712 nan 8.280 nan 0.000 0.469 174 S N 2.362 117.881 115.700 -0.302 0.000 2.536 174 S HA 0.629 5.099 4.470 0.001 0.000 0.287 174 S C -1.518 173.192 174.600 0.184 0.000 1.101 174 S CA -0.744 57.413 58.200 -0.072 0.000 0.950 174 S CB 1.566 64.780 63.200 0.023 0.000 1.056 174 S HN 0.566 nan 8.310 nan 0.000 0.481 175 L N 2.157 123.632 121.223 0.420 0.000 2.362 175 L HA 0.798 5.139 4.340 0.001 0.000 0.271 175 L C -0.564 176.459 176.870 0.255 0.000 1.002 175 L CA -0.142 54.907 54.840 0.349 0.000 0.818 175 L CB 1.934 44.230 42.059 0.395 0.000 1.298 175 L HN 0.672 nan 8.230 nan 0.000 0.420 176 S N 2.502 118.326 115.700 0.205 0.000 2.532 176 S HA 0.649 5.119 4.470 0.001 0.000 0.299 176 S C -1.167 173.557 174.600 0.206 0.000 1.105 176 S CA -0.420 57.901 58.200 0.202 0.000 1.018 176 S CB 1.638 64.937 63.200 0.164 0.000 1.021 176 S HN 0.630 nan 8.310 nan 0.000 0.483 177 S N 3.118 118.976 115.700 0.263 0.000 2.561 177 S HA 0.681 5.152 4.470 0.001 0.000 0.303 177 S C -0.997 173.853 174.600 0.417 0.000 1.110 177 S CA -0.417 57.983 58.200 0.333 0.000 1.034 177 S CB 1.272 64.701 63.200 0.382 0.000 1.010 177 S HN 0.752 nan 8.310 nan 0.000 0.482 178 T N 5.028 119.742 114.554 0.266 0.000 2.770 178 T HA 0.447 4.798 4.350 0.001 0.000 0.283 178 T C -0.681 173.985 174.700 -0.057 0.000 0.988 178 T CA -0.401 61.777 62.100 0.129 0.000 0.957 178 T CB 0.976 69.881 68.868 0.062 0.000 0.930 178 T HN 0.536 nan 8.240 nan 0.000 0.443 179 L N 4.145 125.157 121.223 -0.352 0.000 2.264 179 L HA 0.530 4.871 4.340 0.001 0.000 0.289 179 L C -0.229 176.453 176.870 -0.314 0.000 1.044 179 L CA 0.156 54.630 54.840 -0.610 0.000 0.807 179 L CB 0.932 42.159 42.059 -1.387 0.000 1.192 179 L HN 0.596 nan 8.230 nan 0.000 0.425 180 T N 6.640 121.075 114.554 -0.199 0.000 2.772 180 T HA 0.617 4.967 4.350 0.001 0.000 0.288 180 T C -0.333 174.322 174.700 -0.075 0.000 0.994 180 T CA -0.319 61.710 62.100 -0.118 0.000 0.951 180 T CB 0.610 69.433 68.868 -0.075 0.000 0.933 180 T HN 0.423 nan 8.240 nan 0.000 0.447 181 L N 2.311 123.502 121.223 -0.054 0.000 2.370 181 L HA 0.603 4.944 4.340 0.001 0.000 0.266 181 L C 0.646 177.524 176.870 0.013 0.000 1.002 181 L CA -1.183 53.669 54.840 0.019 0.000 0.818 181 L CB 2.263 44.394 42.059 0.120 0.000 1.325 181 L HN 0.697 nan 8.230 nan 0.000 0.418 182 S N 0.696 116.420 115.700 0.040 0.000 2.576 182 S HA 0.106 4.576 4.470 0.001 0.000 0.276 182 S C 0.943 175.586 174.600 0.072 0.000 1.339 182 S CA -0.365 57.856 58.200 0.035 0.000 1.039 182 S CB 1.312 64.533 63.200 0.035 0.000 0.902 182 S HN 0.783 nan 8.310 nan 0.000 0.516 183 K N 2.355 122.785 120.400 0.049 0.000 2.032 183 K HA -0.270 4.051 4.320 0.001 0.000 0.218 183 K C 2.258 178.935 176.600 0.129 0.000 1.054 183 K CA 1.867 58.206 56.287 0.087 0.000 0.941 183 K CB -1.100 31.427 32.500 0.046 0.000 0.720 183 K HN 0.845 nan 8.250 nan 0.000 0.449 184 A N 1.602 124.468 122.820 0.078 0.000 1.869 184 A HA -0.275 4.046 4.320 0.001 0.000 0.218 184 A C 1.801 179.424 177.584 0.065 0.000 1.203 184 A CA 2.482 54.554 52.037 0.058 0.000 0.638 184 A CB -0.993 18.028 19.000 0.035 0.000 0.831 184 A HN 0.535 nan 8.150 nan 0.000 0.450 185 D N -2.337 118.118 120.400 0.093 0.000 2.178 185 D HA -0.114 4.526 4.640 0.001 0.000 0.202 185 D C 1.645 178.067 176.300 0.204 0.000 0.974 185 D CA 1.348 55.419 54.000 0.118 0.000 0.841 185 D CB -0.390 40.496 40.800 0.143 0.000 0.953 185 D HN 0.625 nan 8.370 nan 0.000 0.478 186 Y N 1.648 122.017 120.300 0.116 0.000 2.242 186 Y HA -0.113 4.438 4.550 0.001 0.000 0.291 186 Y C 1.626 177.644 175.900 0.196 0.000 1.137 186 Y CA 1.424 59.630 58.100 0.178 0.000 1.181 186 Y CB 0.067 38.547 38.460 0.034 0.000 0.989 186 Y HN -0.012 nan 8.280 nan 0.000 0.527 187 E N -0.409 119.832 120.200 0.068 0.000 2.481 187 E HA -0.081 4.269 4.350 0.001 0.000 0.195 187 E C 1.534 178.067 176.600 -0.111 0.000 1.047 187 E CA 0.274 56.655 56.400 -0.031 0.000 0.867 187 E CB 0.048 29.775 29.700 0.045 0.000 0.858 187 E HN 0.443 nan 8.360 nan 0.000 0.513 188 K N -0.084 120.189 120.400 -0.212 0.000 2.486 188 K HA 0.036 4.357 4.320 0.001 0.000 0.194 188 K C -0.094 176.127 176.600 -0.632 0.000 1.033 188 K CA 0.523 56.545 56.287 -0.442 0.000 1.004 188 K CB 0.213 32.358 32.500 -0.592 0.000 0.798 188 K HN 0.179 nan 8.250 nan 0.000 0.495 189 H N -2.021 117.008 119.070 -0.069 0.000 2.895 189 H HA 0.199 4.756 4.556 0.001 0.000 0.373 189 H C 0.277 175.508 175.328 -0.163 0.000 1.174 189 H CA -0.896 55.055 56.048 -0.162 0.000 1.144 189 H CB 2.115 31.691 29.762 -0.311 0.000 1.793 189 H HN -0.285 nan 8.280 nan 0.000 0.551 190 K N 0.706 121.073 120.400 -0.056 0.000 2.102 190 K HA 0.147 4.468 4.320 0.001 0.000 0.208 190 K C -0.081 176.470 176.600 -0.083 0.000 1.027 190 K CA 0.379 56.640 56.287 -0.044 0.000 0.958 190 K CB 0.489 32.967 32.500 -0.036 0.000 0.819 190 K HN 0.275 nan 8.250 nan 0.000 0.453 191 V N 1.845 121.633 119.914 -0.210 0.000 2.407 191 V HA 0.371 4.492 4.120 0.001 0.000 0.278 191 V C -1.621 174.195 176.094 -0.465 0.000 1.037 191 V CA -0.696 61.465 62.300 -0.233 0.000 0.900 191 V CB 0.657 32.392 31.823 -0.146 0.000 0.983 191 V HN 0.269 nan 8.190 nan 0.000 0.459 192 Y N 5.649 125.677 120.300 -0.453 0.000 2.356 192 Y HA 0.770 5.321 4.550 0.001 0.000 0.334 192 Y C 0.505 176.231 175.900 -0.290 0.000 0.958 192 Y CA -0.011 57.845 58.100 -0.408 0.000 1.196 192 Y CB 1.732 39.817 38.460 -0.626 0.000 1.137 192 Y HN 0.903 nan 8.280 nan 0.000 0.485 193 A N 1.979 124.823 122.820 0.040 0.000 2.354 193 A HA 0.758 5.078 4.320 0.001 0.000 0.321 193 A C -1.287 176.289 177.584 -0.014 0.000 1.125 193 A CA -0.684 51.355 52.037 0.005 0.000 0.799 193 A CB 1.244 20.211 19.000 -0.055 0.000 1.293 193 A HN 0.801 nan 8.150 nan 0.000 0.452 194 c N 1.209 119.698 118.600 -0.185 0.000 2.381 194 c HA 0.672 5.243 4.570 0.001 0.000 0.328 194 c C -0.476 173.426 174.090 -0.313 0.000 1.190 194 c CA -0.357 55.693 56.329 -0.464 0.000 1.369 194 c CB -0.094 42.080 42.510 -0.561 0.000 2.029 194 c HN 0.925 nan 8.230 nan 0.000 0.448 195 E N 4.399 124.415 120.200 -0.306 0.000 2.145 195 E HA 0.651 5.001 4.350 0.001 0.000 0.270 195 E C -1.316 175.162 176.600 -0.203 0.000 0.906 195 E CA -0.341 55.938 56.400 -0.202 0.000 0.761 195 E CB 1.423 31.038 29.700 -0.142 0.000 1.116 195 E HN 0.605 nan 8.360 nan 0.000 0.408 196 V N 3.905 123.717 119.914 -0.171 0.000 2.495 196 V HA 0.417 4.537 4.120 0.001 0.000 0.298 196 V C -0.214 175.810 176.094 -0.117 0.000 1.031 196 V CA -0.613 61.590 62.300 -0.163 0.000 0.871 196 V CB 1.971 33.687 31.823 -0.178 0.000 0.988 196 V HN 0.736 nan 8.190 nan 0.000 0.432 197 T N 4.385 118.876 114.554 -0.104 0.000 2.863 197 T HA 0.646 4.997 4.350 0.001 0.000 0.285 197 T C -0.919 173.762 174.700 -0.031 0.000 1.009 197 T CA -0.401 61.658 62.100 -0.067 0.000 0.989 197 T CB 1.238 70.065 68.868 -0.068 0.000 1.004 197 T HN 0.834 nan 8.240 nan 0.000 0.455 198 H N 0.973 119.965 119.070 -0.129 0.000 3.003 198 H HA 0.219 4.776 4.556 0.001 0.000 0.327 198 H C 0.500 175.786 175.328 -0.071 0.000 1.353 198 H CA -0.458 55.512 56.048 -0.131 0.000 1.142 198 H CB 1.941 31.594 29.762 -0.182 0.000 1.864 198 H HN 0.679 nan 8.280 nan 0.000 0.529 199 Q N 1.581 120.905 119.800 -0.794 0.000 2.112 199 Q HA -0.105 4.236 4.340 0.001 0.000 0.206 199 Q C 1.602 177.558 176.000 -0.072 0.000 0.987 199 Q CA 2.257 57.822 55.803 -0.396 0.000 0.858 199 Q CB -0.380 28.090 28.738 -0.447 0.000 0.905 199 Q HN 0.803 nan 8.270 nan 0.000 0.420 200 G N 0.474 109.396 108.800 0.203 0.000 2.408 200 G HA2 -0.123 3.838 3.960 0.001 0.000 0.217 200 G HA3 -0.123 3.838 3.960 0.001 0.000 0.217 200 G C 0.379 175.356 174.900 0.129 0.000 1.150 200 G CA 0.043 45.280 45.100 0.228 0.000 0.776 200 G HN 0.188 nan 8.290 nan 0.000 0.542 201 L N 2.084 123.384 121.223 0.128 0.000 2.418 201 L HA 0.172 4.513 4.340 0.001 0.000 0.274 201 L C 1.876 178.756 176.870 0.016 0.000 1.135 201 L CA 0.082 54.950 54.840 0.047 0.000 0.870 201 L CB 1.161 43.236 42.059 0.027 0.000 1.154 201 L HN 0.232 nan 8.230 nan 0.000 0.462 202 S N 0.535 116.239 115.700 0.007 0.000 2.489 202 S HA 0.063 4.534 4.470 0.001 0.000 0.228 202 S C 0.642 175.235 174.600 -0.013 0.000 0.995 202 S CA 0.324 58.522 58.200 -0.003 0.000 0.934 202 S CB -0.064 63.136 63.200 -0.000 0.000 0.771 202 S HN 0.701 nan 8.310 nan 0.000 0.522 203 S N 0.513 116.203 115.700 -0.017 0.000 2.570 203 S HA 0.635 5.106 4.470 0.001 0.000 0.270 203 S C -3.463 171.116 174.600 -0.034 0.000 1.149 203 S CA -1.520 56.664 58.200 -0.026 0.000 0.837 203 S CB 1.028 64.213 63.200 -0.025 0.000 1.124 203 S HN 0.096 nan 8.310 nan 0.000 0.465 204 P HA 0.249 nan 4.420 nan 0.000 0.266 204 P C -0.886 176.376 177.300 -0.063 0.000 1.195 204 P CA -0.234 62.832 63.100 -0.056 0.000 0.768 204 P CB 0.448 32.112 31.700 -0.060 0.000 0.838 205 V N 3.858 123.724 119.914 -0.079 0.000 2.384 205 V HA 0.288 4.409 4.120 0.001 0.000 0.287 205 V C 0.340 176.369 176.094 -0.108 0.000 1.020 205 V CA -0.128 62.118 62.300 -0.089 0.000 0.850 205 V CB 1.630 33.394 31.823 -0.098 0.000 0.987 205 V HN 0.579 nan 8.190 nan 0.000 0.436 206 T N 5.619 120.115 114.554 -0.097 0.000 2.797 206 T HA 0.530 4.881 4.350 0.001 0.000 0.279 206 T C -0.468 174.175 174.700 -0.095 0.000 0.991 206 T CA -0.867 61.172 62.100 -0.103 0.000 0.979 206 T CB 1.245 70.063 68.868 -0.084 0.000 0.943 206 T HN 0.418 nan 8.240 nan 0.000 0.444 207 K N 2.345 122.683 120.400 -0.104 0.000 2.270 207 K HA 0.756 5.077 4.320 0.001 0.000 0.255 207 K C -0.420 176.166 176.600 -0.024 0.000 0.936 207 K CA -0.726 55.519 56.287 -0.069 0.000 0.809 207 K CB 2.223 34.666 32.500 -0.095 0.000 1.131 207 K HN 0.834 nan 8.250 nan 0.000 0.427 208 S N 0.976 116.692 115.700 0.026 0.000 2.638 208 S HA 0.818 5.288 4.470 0.001 0.000 0.274 208 S C -0.898 173.801 174.600 0.165 0.000 1.157 208 S CA -0.943 57.282 58.200 0.042 0.000 0.826 208 S CB 1.255 64.439 63.200 -0.027 0.000 1.139 208 S HN 0.529 nan 8.310 nan 0.000 0.474 209 F N -0.970 119.059 119.950 0.131 0.000 2.662 209 F HA 0.811 5.339 4.527 0.001 0.000 0.312 209 F C -1.526 174.372 175.800 0.164 0.000 1.113 209 F CA -1.053 57.025 58.000 0.131 0.000 0.951 209 F CB 0.882 39.965 39.000 0.139 0.000 1.344 209 F HN 0.506 nan 8.300 nan 0.000 0.462 210 N N 0.971 119.919 118.700 0.414 0.000 2.361 210 N HA 0.354 5.095 4.740 0.001 0.000 0.302 210 N C -1.054 174.729 175.510 0.454 0.000 1.074 210 N CA -0.872 52.361 53.050 0.303 0.000 0.850 210 N CB 1.948 40.533 38.487 0.163 0.000 1.228 210 N HN 0.567 nan 8.380 nan 0.000 0.491 211 R N 1.355 122.076 120.500 0.368 0.000 2.543 211 R HA 0.244 4.585 4.340 0.001 0.000 0.348 211 R C 0.976 177.392 176.300 0.193 0.000 0.981 211 R CA 0.341 56.623 56.100 0.303 0.000 1.019 211 R CB -0.860 29.534 30.300 0.156 0.000 0.944 211 R HN 0.867 nan 8.270 nan 0.000 0.425 212 G N 0.000 108.905 108.800 0.175 0.000 5.446 212 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 212 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 212 G CA 0.000 45.167 45.100 0.112 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925