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 1u8n_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.556 177.584 -0.047 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 L N 0.850 122.033 121.223 -0.068 0.000 2.525 2 L HA 0.251 4.592 4.340 0.002 0.000 0.278 2 L C -0.203 176.673 176.870 0.011 0.000 1.218 2 L CA 0.290 55.104 54.840 -0.044 0.000 0.878 2 L CB 0.357 42.402 42.059 -0.023 0.000 1.127 2 L HN 0.599 nan 8.230 nan 0.000 0.492 3 Q N 6.517 126.331 119.800 0.024 0.000 2.312 3 Q HA 0.464 4.805 4.340 0.002 0.000 0.263 3 Q C -1.131 174.900 176.000 0.053 0.000 0.995 3 Q CA -0.586 55.241 55.803 0.040 0.000 0.853 3 Q CB 2.622 31.381 28.738 0.036 0.000 1.300 3 Q HN 0.658 nan 8.270 nan 0.000 0.448 4 L N 2.198 123.454 121.223 0.056 0.000 2.342 4 L HA 0.400 4.741 4.340 0.002 0.000 0.276 4 L C -0.612 176.304 176.870 0.077 0.000 0.997 4 L CA -0.377 54.496 54.840 0.055 0.000 0.838 4 L CB 1.926 43.995 42.059 0.017 0.000 1.224 4 L HN 0.510 nan 8.230 nan 0.000 0.416 5 T N 2.614 117.220 114.554 0.087 0.000 2.756 5 T HA 0.360 4.711 4.350 0.002 0.000 0.290 5 T C -0.205 174.567 174.700 0.119 0.000 0.985 5 T CA -0.483 61.674 62.100 0.096 0.000 0.955 5 T CB 1.462 70.380 68.868 0.083 0.000 0.930 5 T HN 0.463 nan 8.240 nan 0.000 0.451 6 Q N 1.627 121.506 119.800 0.132 0.000 2.230 6 Q HA 0.646 4.987 4.340 0.002 0.000 0.248 6 Q C -0.527 175.557 176.000 0.140 0.000 0.915 6 Q CA -0.557 55.347 55.803 0.170 0.000 0.900 6 Q CB 1.276 30.131 28.738 0.194 0.000 1.229 6 Q HN 0.568 nan 8.270 nan 0.000 0.439 7 S N 2.291 118.080 115.700 0.148 0.000 2.548 7 S HA 0.545 5.016 4.470 0.002 0.000 0.276 7 S C -2.551 172.104 174.600 0.092 0.000 1.129 7 S CA -1.036 57.225 58.200 0.102 0.000 0.931 7 S CB 1.917 65.168 63.200 0.085 0.000 1.068 7 S HN 0.466 nan 8.310 nan 0.000 0.480 8 P HA 0.293 nan 4.420 nan 0.000 0.280 8 P C 0.560 177.898 177.300 0.063 0.000 1.272 8 P CA -0.589 62.544 63.100 0.056 0.000 0.819 8 P CB 0.902 32.626 31.700 0.040 0.000 1.122 9 S N -0.936 114.794 115.700 0.051 0.000 2.406 9 S HA 0.003 4.474 4.470 0.002 0.000 0.228 9 S C 1.043 175.668 174.600 0.042 0.000 1.020 9 S CA 0.599 58.828 58.200 0.048 0.000 0.965 9 S CB -0.463 62.760 63.200 0.037 0.000 0.798 9 S HN 0.581 nan 8.310 nan 0.000 0.488 10 S N -0.333 115.388 115.700 0.036 0.000 2.569 10 S HA 0.758 5.229 4.470 0.002 0.000 0.280 10 S C -1.470 173.162 174.600 0.053 0.000 1.111 10 S CA -0.893 57.331 58.200 0.040 0.000 0.887 10 S CB 1.690 64.891 63.200 0.003 0.000 1.095 10 S HN 0.549 nan 8.310 nan 0.000 0.476 11 L N 3.058 124.333 121.223 0.086 0.000 2.526 11 L HA 0.679 5.020 4.340 0.002 0.000 0.263 11 L C -0.926 176.036 176.870 0.153 0.000 0.943 11 L CA -0.287 54.609 54.840 0.094 0.000 0.859 11 L CB 2.104 44.205 42.059 0.070 0.000 1.313 11 L HN 0.812 nan 8.230 nan 0.000 0.406 12 S N 3.279 119.080 115.700 0.168 0.000 2.549 12 S HA 1.008 5.479 4.470 0.002 0.000 0.297 12 S C -0.360 174.367 174.600 0.211 0.000 1.115 12 S CA -0.073 58.277 58.200 0.250 0.000 1.059 12 S CB 2.062 65.464 63.200 0.337 0.000 1.046 12 S HN 1.077 nan 8.310 nan 0.000 0.506 13 A N 1.471 124.455 122.820 0.274 0.000 2.564 13 A HA 0.844 5.165 4.320 0.002 0.000 0.291 13 A C -0.759 177.018 177.584 0.323 0.000 1.102 13 A CA -0.896 51.278 52.037 0.230 0.000 0.660 13 A CB 0.952 20.044 19.000 0.154 0.000 1.283 13 A HN 0.880 nan 8.150 nan 0.000 0.430 14 S N -0.799 115.036 115.700 0.225 0.000 2.599 14 S HA 0.628 5.099 4.470 0.002 0.000 0.294 14 S C -0.306 174.421 174.600 0.211 0.000 1.094 14 S CA -0.646 57.709 58.200 0.259 0.000 0.931 14 S CB 1.647 64.916 63.200 0.114 0.000 1.093 14 S HN 0.981 nan 8.310 nan 0.000 0.488 15 V N 2.036 122.099 119.914 0.247 0.000 2.644 15 V HA 0.334 4.455 4.120 0.002 0.000 0.305 15 V C 1.526 177.638 176.094 0.029 0.000 1.053 15 V CA 1.843 64.210 62.300 0.111 0.000 1.186 15 V CB -0.125 31.779 31.823 0.136 0.000 0.895 15 V HN 1.361 nan 8.190 nan 0.000 0.490 16 G N 3.555 112.338 108.800 -0.030 0.000 2.234 16 G HA2 -0.191 3.770 3.960 0.002 0.000 0.235 16 G HA3 -0.191 3.770 3.960 0.002 0.000 0.235 16 G C -0.025 174.843 174.900 -0.053 0.000 0.997 16 G CA 0.090 45.166 45.100 -0.040 0.000 0.623 16 G HN 0.686 nan 8.290 nan 0.000 0.514 17 D N -0.024 120.347 120.400 -0.048 0.000 2.371 17 D HA 0.493 5.134 4.640 0.002 0.000 0.242 17 D C 0.803 177.044 176.300 -0.098 0.000 1.218 17 D CA -0.072 53.895 54.000 -0.054 0.000 0.945 17 D CB 0.549 41.332 40.800 -0.029 0.000 1.137 17 D HN 0.472 nan 8.370 nan 0.000 0.464 18 R N 0.891 121.337 120.500 -0.090 0.000 2.295 18 R HA 0.537 4.878 4.340 0.002 0.000 0.324 18 R C -0.633 175.598 176.300 -0.115 0.000 0.968 18 R CA -0.541 55.489 56.100 -0.116 0.000 0.837 18 R CB 0.296 30.540 30.300 -0.095 0.000 1.133 18 R HN 0.568 nan 8.270 nan 0.000 0.450 19 I N 0.288 120.764 120.570 -0.156 0.000 2.892 19 I HA 0.685 4.856 4.170 0.002 0.000 0.306 19 I C -0.952 175.059 176.117 -0.178 0.000 1.078 19 I CA -0.841 60.371 61.300 -0.148 0.000 1.032 19 I CB 2.665 40.567 38.000 -0.162 0.000 1.229 19 I HN 0.662 nan 8.210 nan 0.000 0.435 20 T N 2.120 116.584 114.554 -0.150 0.000 2.971 20 T HA 0.687 5.038 4.350 0.002 0.000 0.304 20 T C -0.820 173.792 174.700 -0.147 0.000 1.038 20 T CA -0.553 61.445 62.100 -0.170 0.000 1.007 20 T CB 1.489 70.286 68.868 -0.118 0.000 1.055 20 T HN 0.593 nan 8.240 nan 0.000 0.451 21 I N 2.805 123.248 120.570 -0.210 0.000 2.493 21 I HA 0.604 4.775 4.170 0.002 0.000 0.298 21 I C 0.472 176.583 176.117 -0.011 0.000 0.998 21 I CA -0.812 60.419 61.300 -0.116 0.000 1.137 21 I CB 2.335 40.222 38.000 -0.189 0.000 1.310 21 I HN 0.932 nan 8.210 nan 0.000 0.445 22 T N 3.722 118.374 114.554 0.163 0.000 2.908 22 T HA 0.572 4.923 4.350 0.002 0.000 0.290 22 T C -1.166 173.783 174.700 0.416 0.000 1.034 22 T CA -0.584 61.689 62.100 0.288 0.000 1.010 22 T CB 1.780 70.747 68.868 0.164 0.000 1.068 22 T HN 0.758 nan 8.240 nan 0.000 0.481 23 c N 4.898 123.776 118.600 0.463 0.000 2.481 23 c HA 0.814 5.385 4.570 0.002 0.000 0.324 23 c C -0.610 173.660 174.090 0.300 0.000 1.170 23 c CA -0.700 55.815 56.329 0.310 0.000 1.361 23 c CB 0.816 43.394 42.510 0.114 0.000 1.977 23 c HN 1.126 nan 8.230 nan 0.000 0.459 24 R N 4.598 125.222 120.500 0.206 0.000 2.494 24 R HA 0.773 5.114 4.340 0.002 0.000 0.305 24 R C -0.752 175.642 176.300 0.157 0.000 0.959 24 R CA -0.036 56.178 56.100 0.190 0.000 0.864 24 R CB 1.791 32.167 30.300 0.127 0.000 1.159 24 R HN 0.946 nan 8.270 nan 0.000 0.446 25 A N 2.108 125.038 122.820 0.184 0.000 2.312 25 A HA 0.327 4.648 4.320 0.002 0.000 0.328 25 A C 0.976 178.629 177.584 0.115 0.000 1.158 25 A CA -0.299 51.824 52.037 0.144 0.000 0.821 25 A CB 1.211 20.321 19.000 0.184 0.000 1.170 25 A HN 0.917 nan 8.150 nan 0.000 0.490 26 S N 1.043 116.794 115.700 0.086 0.000 2.447 26 S HA -0.017 4.454 4.470 0.002 0.000 0.233 26 S C 0.573 175.211 174.600 0.063 0.000 1.006 26 S CA 0.993 59.228 58.200 0.059 0.000 0.957 26 S CB -0.252 62.966 63.200 0.031 0.000 0.773 26 S HN 0.743 nan 8.310 nan 0.000 0.507 27 Q N -0.348 119.513 119.800 0.101 0.000 2.456 27 Q HA 0.614 4.955 4.340 0.002 0.000 0.283 27 Q C -0.375 175.766 176.000 0.235 0.000 1.084 27 Q CA -0.711 55.176 55.803 0.140 0.000 0.801 27 Q CB 1.767 30.563 28.738 0.097 0.000 1.434 27 Q HN 0.324 nan 8.270 nan 0.000 0.419 28 G N -0.037 108.895 108.800 0.220 0.000 2.380 28 G HA2 0.300 4.261 3.960 0.002 0.000 0.242 28 G HA3 0.300 4.261 3.960 0.002 0.000 0.242 28 G C 0.489 175.483 174.900 0.158 0.000 1.298 28 G CA -0.257 44.941 45.100 0.164 0.000 0.878 28 G HN 0.493 nan 8.290 nan 0.000 0.542 29 V N 0.469 120.419 119.914 0.061 0.000 3.085 29 V HA 0.320 4.441 4.120 0.002 0.000 0.345 29 V C 1.218 177.090 176.094 -0.370 0.000 1.397 29 V CA 0.641 62.847 62.300 -0.157 0.000 1.165 29 V CB -1.536 30.282 31.823 -0.008 0.000 1.153 29 V HN 1.519 nan 8.190 nan 0.000 0.495 30 T N -0.516 113.856 114.554 -0.303 0.000 14.090 30 T HA -0.385 3.966 4.350 0.002 0.000 0.418 30 T C 1.111 175.802 174.700 -0.014 0.000 1.441 30 T CA 2.276 64.241 62.100 -0.226 0.000 2.331 30 T CB -2.274 66.353 68.868 -0.401 0.000 2.757 30 T HN 1.907 nan 8.240 nan 0.000 0.287 31 S N 1.031 116.710 115.700 -0.035 0.000 2.572 31 S HA 0.625 5.097 4.470 0.002 0.000 0.228 31 S C 0.937 175.521 174.600 -0.026 0.000 0.963 31 S CA 0.317 58.556 58.200 0.065 0.000 0.939 31 S CB 0.098 63.315 63.200 0.029 0.000 0.804 31 S HN 1.567 nan 8.310 nan 0.000 0.480 32 A N 1.808 124.558 122.820 -0.118 0.000 2.990 32 A HA 0.667 4.988 4.320 0.002 0.000 0.282 32 A C -0.352 177.057 177.584 -0.291 0.000 1.688 32 A CA -0.371 51.566 52.037 -0.168 0.000 1.391 32 A CB -0.723 18.189 19.000 -0.146 0.000 1.112 32 A HN 0.705 nan 8.150 nan 0.000 0.588 33 L N 1.231 122.257 121.223 -0.330 0.000 2.455 33 L HA 0.802 5.144 4.340 0.002 0.000 0.264 33 L C -0.445 176.180 176.870 -0.408 0.000 0.968 33 L CA -0.218 54.303 54.840 -0.531 0.000 0.827 33 L CB 2.060 43.474 42.059 -1.074 0.000 1.317 33 L HN 0.468 nan 8.230 nan 0.000 0.407 34 A N 3.108 125.656 122.820 -0.452 0.000 2.401 34 A HA 0.809 5.130 4.320 0.002 0.000 0.310 34 A C -2.159 175.100 177.584 -0.542 0.000 1.075 34 A CA -0.423 51.380 52.037 -0.389 0.000 0.746 34 A CB 0.949 19.752 19.000 -0.330 0.000 1.277 34 A HN 0.703 nan 8.150 nan 0.000 0.425 35 W N 0.134 121.231 121.300 -0.339 0.000 2.606 35 W HA 0.693 5.354 4.660 0.002 0.000 0.332 35 W C -1.072 175.206 176.519 -0.401 0.000 1.052 35 W CA 0.107 57.339 57.345 -0.188 0.000 1.223 35 W CB 1.523 30.965 29.460 -0.030 0.000 1.383 35 W HN 0.620 nan 8.180 nan 0.000 0.524 36 Y N 0.845 121.394 120.300 0.414 0.000 2.545 36 Y HA 0.557 5.108 4.550 0.002 0.000 0.348 36 Y C -0.174 175.822 175.900 0.161 0.000 1.002 36 Y CA -1.704 56.540 58.100 0.239 0.000 1.039 36 Y CB 2.068 40.662 38.460 0.223 0.000 1.271 36 Y HN 0.285 nan 8.280 nan 0.000 0.467 37 R N 2.078 122.648 120.500 0.117 0.000 2.494 37 R HA 0.493 4.835 4.340 0.002 0.000 0.305 37 R C -1.538 174.695 176.300 -0.111 0.000 0.959 37 R CA -0.654 55.273 56.100 -0.288 0.000 0.864 37 R CB 1.635 31.749 30.300 -0.311 0.000 1.159 37 R HN 0.884 nan 8.270 nan 0.000 0.446 38 Q N 4.179 123.888 119.800 -0.152 0.000 2.310 38 Q HA 0.308 4.650 4.340 0.002 0.000 0.270 38 Q C -1.291 174.689 176.000 -0.034 0.000 1.025 38 Q CA -0.787 55.006 55.803 -0.017 0.000 0.772 38 Q CB 1.649 30.448 28.738 0.102 0.000 1.253 38 Q HN 0.542 nan 8.270 nan 0.000 0.450 39 K N 3.854 124.251 120.400 -0.004 0.000 2.098 39 K HA 0.449 4.770 4.320 0.002 0.000 0.261 39 K C -2.464 174.159 176.600 0.038 0.000 0.987 39 K CA -1.858 54.444 56.287 0.025 0.000 0.916 39 K CB 0.695 33.219 32.500 0.039 0.000 1.039 39 K HN 0.429 nan 8.250 nan 0.000 0.455 40 P HA -0.101 nan 4.420 nan 0.000 0.265 40 P C 0.576 177.898 177.300 0.037 0.000 1.187 40 P CA 1.025 64.155 63.100 0.051 0.000 0.766 40 P CB 0.378 32.115 31.700 0.062 0.000 0.820 41 G N 1.242 110.059 108.800 0.029 0.000 2.189 41 G HA2 -0.249 3.712 3.960 0.002 0.000 0.267 41 G HA3 -0.249 3.712 3.960 0.002 0.000 0.267 41 G C 0.429 175.335 174.900 0.011 0.000 0.975 41 G CA 0.408 45.519 45.100 0.018 0.000 0.644 41 G HN 0.616 nan 8.290 nan 0.000 0.537 42 S N 0.924 116.631 115.700 0.012 0.000 2.677 42 S HA 0.783 5.254 4.470 0.002 0.000 0.304 42 S C -2.286 172.309 174.600 -0.008 0.000 1.108 42 S CA -0.810 57.393 58.200 0.005 0.000 0.944 42 S CB 2.728 65.936 63.200 0.014 0.000 1.127 42 S HN 0.279 nan 8.310 nan 0.000 0.511 43 P HA 0.390 nan 4.420 nan 0.000 0.276 43 P C -2.864 174.420 177.300 -0.028 0.000 1.252 43 P CA -1.588 61.488 63.100 -0.040 0.000 0.802 43 P CB -0.822 30.857 31.700 -0.035 0.000 1.035 44 P HA 0.164 nan 4.420 nan 0.000 0.269 44 P C -0.531 176.818 177.300 0.081 0.000 1.215 44 P CA 0.168 63.261 63.100 -0.012 0.000 0.780 44 P CB 0.374 31.960 31.700 -0.190 0.000 0.898 45 Q N 1.923 121.823 119.800 0.165 0.000 2.340 45 Q HA 0.411 4.753 4.340 0.002 0.000 0.268 45 Q C -1.207 174.946 176.000 0.255 0.000 1.031 45 Q CA -1.108 54.794 55.803 0.165 0.000 0.804 45 Q CB 1.124 29.900 28.738 0.063 0.000 1.286 45 Q HN 0.251 nan 8.270 nan 0.000 0.448 46 L N 5.080 126.450 121.223 0.245 0.000 2.513 46 L HA 0.067 4.408 4.340 0.002 0.000 0.272 46 L C -0.484 176.357 176.870 -0.048 0.000 1.187 46 L CA 0.940 55.808 54.840 0.047 0.000 0.895 46 L CB 0.324 42.422 42.059 0.065 0.000 1.147 46 L HN 0.938 nan 8.230 nan 0.000 0.483 47 L N 5.181 126.328 121.223 -0.126 0.000 2.435 47 L HA 0.317 4.658 4.340 0.002 0.000 0.195 47 L C -0.063 176.784 176.870 -0.039 0.000 1.072 47 L CA -0.039 54.706 54.840 -0.158 0.000 0.833 47 L CB 0.108 41.998 42.059 -0.281 0.000 1.081 47 L HN 0.423 nan 8.230 nan 0.000 0.485 48 I N 0.134 120.709 120.570 0.008 0.000 2.533 48 I HA 0.269 4.440 4.170 0.002 0.000 0.290 48 I C -1.028 175.119 176.117 0.050 0.000 1.056 48 I CA -0.667 60.664 61.300 0.053 0.000 1.057 48 I CB 1.645 39.750 38.000 0.176 0.000 1.240 48 I HN 0.039 nan 8.210 nan 0.000 0.423 49 Y N 2.034 122.312 120.300 -0.037 0.000 2.549 49 Y HA 0.619 5.170 4.550 0.002 0.000 0.339 49 Y C 0.330 176.207 175.900 -0.037 0.000 1.053 49 Y CA -1.283 56.772 58.100 -0.074 0.000 1.105 49 Y CB 0.911 39.331 38.460 -0.067 0.000 1.258 49 Y HN 0.674 nan 8.280 nan 0.000 0.478 50 D N 1.740 122.178 120.400 0.063 0.000 2.689 50 D HA -0.264 4.377 4.640 0.002 0.000 0.237 50 D C 1.018 177.293 176.300 -0.042 0.000 1.148 50 D CA 1.623 55.621 54.000 -0.003 0.000 0.656 50 D CB -1.121 39.703 40.800 0.040 0.000 1.050 50 D HN 1.635 nan 8.370 nan 0.000 0.426 51 A N -0.885 121.931 122.820 -0.005 0.000 3.310 51 A HA -0.378 3.943 4.320 0.002 0.000 0.240 51 A C 1.796 179.467 177.584 0.146 0.000 0.530 51 A CA 3.345 55.470 52.037 0.147 0.000 1.129 51 A CB -2.051 17.125 19.000 0.294 0.000 1.333 51 A HN 1.632 nan 8.150 nan 0.000 0.674 52 S N -2.404 113.295 115.700 -0.002 0.000 2.820 52 S HA 0.490 4.961 4.470 0.002 0.000 0.265 52 S C 0.247 174.756 174.600 -0.151 0.000 1.043 52 S CA 0.954 59.136 58.200 -0.029 0.000 1.245 52 S CB -0.007 63.186 63.200 -0.012 0.000 1.187 52 S HN 1.051 nan 8.310 nan 0.000 0.673 53 S N 2.542 118.022 115.700 -0.367 0.000 2.548 53 S HA 0.404 4.875 4.470 0.002 0.000 0.277 53 S C -0.258 174.078 174.600 -0.439 0.000 1.315 53 S CA -0.561 57.302 58.200 -0.562 0.000 1.050 53 S CB 0.814 63.287 63.200 -1.212 0.000 0.918 53 S HN 0.545 nan 8.310 nan 0.000 0.497 54 L N 3.097 124.214 121.223 -0.176 0.000 2.313 54 L HA 0.267 4.608 4.340 0.002 0.000 0.282 54 L C 0.484 177.416 176.870 0.102 0.000 1.092 54 L CA -0.403 54.424 54.840 -0.021 0.000 0.831 54 L CB 0.829 42.902 42.059 0.023 0.000 1.159 54 L HN 0.675 nan 8.230 nan 0.000 0.442 55 E N 3.421 123.725 120.200 0.173 0.000 2.392 55 E HA -0.021 4.330 4.350 0.002 0.000 0.264 55 E C -0.197 176.492 176.600 0.147 0.000 1.024 55 E CA 0.054 56.609 56.400 0.259 0.000 0.903 55 E CB 0.994 30.801 29.700 0.179 0.000 0.963 55 E HN 0.521 nan 8.360 nan 0.000 0.432 56 S N 3.237 119.015 115.700 0.130 0.000 2.544 56 S HA 0.347 4.818 4.470 0.002 0.000 0.290 56 S C 1.038 175.676 174.600 0.063 0.000 1.276 56 S CA 0.814 59.064 58.200 0.083 0.000 1.075 56 S CB -0.495 62.742 63.200 0.060 0.000 0.849 56 S HN 1.108 nan 8.310 nan 0.000 0.494 57 G N 2.944 111.781 108.800 0.061 0.000 2.175 57 G HA2 -0.217 3.744 3.960 0.002 0.000 0.244 57 G HA3 -0.217 3.744 3.960 0.002 0.000 0.244 57 G C 0.069 175.009 174.900 0.066 0.000 0.982 57 G CA 0.041 45.174 45.100 0.056 0.000 0.641 57 G HN 1.012 nan 8.290 nan 0.000 0.527 58 V N 3.393 123.352 119.914 0.075 0.000 2.465 58 V HA 0.474 4.595 4.120 0.002 0.000 0.279 58 V C -1.185 175.000 176.094 0.152 0.000 1.045 58 V CA -1.365 60.989 62.300 0.090 0.000 0.938 58 V CB 1.393 33.239 31.823 0.039 0.000 0.986 58 V HN 0.230 nan 8.190 nan 0.000 0.467 59 P HA 0.049 nan 4.420 nan 0.000 0.266 59 P C 0.849 178.270 177.300 0.201 0.000 1.195 59 P CA 0.057 63.277 63.100 0.199 0.000 0.768 59 P CB 0.631 32.447 31.700 0.194 0.000 0.838 60 S N 3.119 118.873 115.700 0.089 0.000 2.469 60 S HA -0.197 4.274 4.470 0.002 0.000 0.238 60 S C 1.502 176.099 174.600 -0.005 0.000 0.998 60 S CA 0.522 58.753 58.200 0.051 0.000 0.957 60 S CB -0.750 62.462 63.200 0.020 0.000 0.764 60 S HN 0.600 nan 8.310 nan 0.000 0.514 61 R N -0.116 120.332 120.500 -0.087 0.000 2.293 61 R HA 0.118 4.459 4.340 0.002 0.000 0.219 61 R C -0.360 175.752 176.300 -0.314 0.000 1.091 61 R CA 0.398 56.357 56.100 -0.234 0.000 1.004 61 R CB -0.670 29.409 30.300 -0.368 0.000 0.865 61 R HN 0.426 nan 8.270 nan 0.000 0.469 62 F N 1.038 120.954 119.950 -0.056 0.000 2.404 62 F HA 0.331 4.859 4.527 0.002 0.000 0.345 62 F C 0.443 176.191 175.800 -0.087 0.000 1.110 62 F CA -0.428 57.524 58.000 -0.080 0.000 1.130 62 F CB 1.810 40.786 39.000 -0.040 0.000 1.129 62 F HN -0.085 nan 8.300 nan 0.000 0.500 63 S N 1.978 117.710 115.700 0.053 0.000 2.540 63 S HA 0.834 5.305 4.470 0.002 0.000 0.275 63 S C -0.675 173.886 174.600 -0.066 0.000 1.123 63 S CA -0.533 57.661 58.200 -0.010 0.000 0.907 63 S CB 1.520 64.693 63.200 -0.045 0.000 1.081 63 S HN 0.924 nan 8.310 nan 0.000 0.476 64 G N 1.593 110.377 108.800 -0.027 0.000 2.542 64 G HA2 0.676 4.637 3.960 0.002 0.000 0.311 64 G HA3 0.676 4.637 3.960 0.002 0.000 0.311 64 G C -0.708 174.231 174.900 0.065 0.000 1.298 64 G CA -0.343 44.762 45.100 0.008 0.000 0.973 64 G HN 1.210 nan 8.290 nan 0.000 0.487 65 S N 0.088 115.850 115.700 0.103 0.000 2.685 65 S HA 0.961 5.432 4.470 0.002 0.000 0.282 65 S C 0.076 174.737 174.600 0.102 0.000 1.159 65 S CA 0.123 58.368 58.200 0.076 0.000 0.833 65 S CB 1.725 64.931 63.200 0.009 0.000 1.151 65 S HN 2.658 nan 8.310 nan 0.000 0.485 66 G N 0.045 108.833 108.800 -0.020 0.000 2.612 66 G HA2 0.429 4.391 3.960 0.002 0.000 0.686 66 G HA3 0.429 4.391 3.960 0.002 0.000 0.686 66 G C -0.431 174.269 174.900 -0.333 0.000 1.274 66 G CA 0.062 45.025 45.100 -0.228 0.000 0.849 66 G HN 2.414 nan 8.290 nan 0.000 0.595 67 S N -0.821 114.508 115.700 -0.619 0.000 2.611 67 S HA 0.995 5.466 4.470 0.002 0.000 0.268 67 S C 1.131 175.462 174.600 -0.447 0.000 1.156 67 S CA 0.719 58.680 58.200 -0.398 0.000 0.817 67 S CB 1.295 64.425 63.200 -0.117 0.000 1.122 67 S HN 3.179 nan 8.310 nan 0.000 0.466 68 G N 1.391 110.127 108.800 -0.107 0.000 2.720 68 G HA2 -0.309 3.652 3.960 0.002 0.000 0.293 68 G HA3 -0.309 3.652 3.960 0.002 0.000 0.293 68 G C 0.830 175.762 174.900 0.053 0.000 1.256 68 G CA 1.391 46.460 45.100 -0.052 0.000 0.974 68 G HN 2.277 nan 8.290 nan 0.000 0.551 69 T N -1.572 112.954 114.554 -0.046 0.000 3.040 69 T HA 0.566 4.917 4.350 0.002 0.000 0.266 69 T C 0.353 175.078 174.700 0.043 0.000 1.005 69 T CA 1.237 63.391 62.100 0.089 0.000 0.906 69 T CB 1.079 69.984 68.868 0.062 0.000 1.082 69 T HN 0.776 nan 8.240 nan 0.000 0.531 70 E N 0.225 120.251 120.200 -0.290 0.000 2.241 70 E HA 0.591 4.942 4.350 0.002 0.000 0.263 70 E C -1.789 174.508 176.600 -0.506 0.000 0.882 70 E CA -0.877 55.407 56.400 -0.193 0.000 0.769 70 E CB 1.186 30.825 29.700 -0.102 0.000 1.185 70 E HN 0.236 nan 8.360 nan 0.000 0.415 71 F N 1.203 121.234 119.950 0.135 0.000 2.588 71 F HA 0.594 5.122 4.527 0.002 0.000 0.314 71 F C 0.034 176.040 175.800 0.343 0.000 1.069 71 F CA -0.684 57.453 58.000 0.228 0.000 0.931 71 F CB 2.408 41.561 39.000 0.255 0.000 1.260 71 F HN 0.318 nan 8.300 nan 0.000 0.465 72 T N 0.134 114.960 114.554 0.453 0.000 2.933 72 T HA 0.722 5.073 4.350 0.002 0.000 0.305 72 T C -1.765 172.854 174.700 -0.135 0.000 1.092 72 T CA -0.718 61.487 62.100 0.175 0.000 1.008 72 T CB 1.784 70.673 68.868 0.035 0.000 1.102 72 T HN 0.643 nan 8.240 nan 0.000 0.469 73 L N 2.522 123.361 121.223 -0.639 0.000 2.333 73 L HA 0.831 5.172 4.340 0.002 0.000 0.280 73 L C -0.130 176.454 176.870 -0.475 0.000 1.004 73 L CA 0.052 54.354 54.840 -0.896 0.000 0.820 73 L CB 1.999 43.040 42.059 -1.697 0.000 1.247 73 L HN 1.135 nan 8.230 nan 0.000 0.416 74 T N 4.841 119.213 114.554 -0.303 0.000 2.876 74 T HA 0.662 5.013 4.350 0.002 0.000 0.289 74 T C -0.613 173.947 174.700 -0.233 0.000 1.014 74 T CA -0.559 61.395 62.100 -0.244 0.000 0.986 74 T CB 0.829 69.593 68.868 -0.173 0.000 1.021 74 T HN 0.496 nan 8.240 nan 0.000 0.458 75 I N 4.508 124.906 120.570 -0.286 0.000 2.362 75 I HA 0.239 4.410 4.170 0.002 0.000 0.289 75 I C 1.572 177.507 176.117 -0.303 0.000 0.994 75 I CA -0.792 60.269 61.300 -0.398 0.000 1.158 75 I CB 2.113 39.826 38.000 -0.479 0.000 1.315 75 I HN 0.950 nan 8.210 nan 0.000 0.451 76 S N 2.862 118.396 115.700 -0.276 0.000 2.377 76 S HA -0.008 4.463 4.470 0.002 0.000 0.223 76 S C 0.882 175.376 174.600 -0.178 0.000 1.030 76 S CA 0.620 58.705 58.200 -0.191 0.000 0.970 76 S CB -0.011 63.099 63.200 -0.151 0.000 0.830 76 S HN 0.634 nan 8.310 nan 0.000 0.473 77 T N 2.738 117.166 114.554 -0.210 0.000 3.068 77 T HA 0.459 4.810 4.350 0.002 0.000 0.364 77 T C -0.819 173.753 174.700 -0.213 0.000 1.161 77 T CA -0.549 61.449 62.100 -0.170 0.000 1.155 77 T CB 0.976 69.768 68.868 -0.126 0.000 1.060 77 T HN 0.232 nan 8.240 nan 0.000 0.513 78 L N 4.424 125.514 121.223 -0.220 0.000 2.601 78 L HA 0.157 4.499 4.340 0.002 0.000 0.277 78 L C 0.605 177.342 176.870 -0.222 0.000 1.219 78 L CA 0.934 55.610 54.840 -0.274 0.000 0.915 78 L CB 0.127 42.001 42.059 -0.308 0.000 1.160 78 L HN 0.403 nan 8.230 nan 0.000 0.494 79 R N 6.107 126.475 120.500 -0.220 0.000 2.758 79 R HA 0.384 4.725 4.340 0.002 0.000 0.265 79 R C -1.705 174.530 176.300 -0.109 0.000 1.016 79 R CA -1.776 54.257 56.100 -0.111 0.000 1.040 79 R CB 0.558 30.821 30.300 -0.062 0.000 1.152 79 R HN 0.385 nan 8.270 nan 0.000 0.503 80 P HA -0.201 nan 4.420 nan 0.000 0.216 80 P C 0.729 178.156 177.300 0.211 0.000 1.150 80 P CA 1.443 64.684 63.100 0.234 0.000 0.843 80 P CB 0.165 31.990 31.700 0.209 0.000 0.787 81 E N -0.269 120.001 120.200 0.117 0.000 2.472 81 E HA -0.149 4.202 4.350 0.002 0.000 0.200 81 E C 0.545 177.224 176.600 0.132 0.000 1.046 81 E CA 0.843 57.321 56.400 0.130 0.000 0.871 81 E CB -0.912 28.857 29.700 0.115 0.000 0.806 81 E HN 0.295 nan 8.360 nan 0.000 0.533 82 D N 0.247 120.667 120.400 0.032 0.000 2.340 82 D HA 0.044 4.685 4.640 0.002 0.000 0.220 82 D C -0.416 175.919 176.300 0.059 0.000 1.039 82 D CA 0.056 54.109 54.000 0.088 0.000 0.866 82 D CB -0.261 40.510 40.800 -0.049 0.000 0.913 82 D HN 0.081 nan 8.370 nan 0.000 0.523 83 F N 1.419 121.482 119.950 0.190 0.000 2.466 83 F HA 0.443 4.972 4.527 0.002 0.000 0.363 83 F C 0.907 176.803 175.800 0.161 0.000 1.109 83 F CA -0.388 57.715 58.000 0.172 0.000 1.161 83 F CB 0.357 39.427 39.000 0.116 0.000 1.117 83 F HN -0.140 nan 8.300 nan 0.000 0.539 84 A N 1.829 124.845 122.820 0.327 0.000 2.428 84 A HA 0.707 5.028 4.320 0.002 0.000 0.304 84 A C -1.025 176.621 177.584 0.103 0.000 1.085 84 A CA -0.869 51.252 52.037 0.141 0.000 0.605 84 A CB 0.577 19.560 19.000 -0.028 0.000 1.393 84 A HN 0.293 nan 8.150 nan 0.000 0.541 85 T N 0.841 115.345 114.554 -0.083 0.000 2.797 85 T HA 0.649 5.000 4.350 0.002 0.000 0.279 85 T C -1.469 173.011 174.700 -0.368 0.000 0.991 85 T CA 0.211 62.242 62.100 -0.114 0.000 0.979 85 T CB 0.464 69.261 68.868 -0.119 0.000 0.943 85 T HN 0.358 nan 8.240 nan 0.000 0.444 86 Y N 1.580 121.824 120.300 -0.093 0.000 2.387 86 Y HA 0.593 5.144 4.550 0.002 0.000 0.336 86 Y C -0.486 175.388 175.900 -0.045 0.000 1.067 86 Y CA -0.969 57.165 58.100 0.057 0.000 1.114 86 Y CB 1.236 39.788 38.460 0.153 0.000 1.208 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 0.986 121.564 120.300 0.462 0.000 2.499 87 Y HA 0.569 5.120 4.550 0.002 0.000 0.347 87 Y C -0.171 175.958 175.900 0.381 0.000 0.987 87 Y CA -1.324 57.018 58.100 0.404 0.000 1.044 87 Y CB 1.573 40.225 38.460 0.319 0.000 1.245 87 Y HN 0.737 nan 8.280 nan 0.000 0.461 88 c N 0.984 119.711 118.600 0.211 0.000 2.399 88 c HA 0.823 5.394 4.570 0.002 0.000 0.348 88 c C -0.666 173.356 174.090 -0.113 0.000 1.183 88 c CA -0.758 55.334 56.329 -0.395 0.000 2.023 88 c CB 1.312 43.181 42.510 -1.067 0.000 2.361 88 c HN 0.893 nan 8.230 nan 0.000 0.521 89 Q N 1.208 120.835 119.800 -0.287 0.000 2.305 89 Q HA 0.337 4.678 4.340 0.002 0.000 0.271 89 Q C -1.410 174.318 176.000 -0.452 0.000 1.046 89 Q CA -0.153 55.400 55.803 -0.418 0.000 0.798 89 Q CB 1.952 30.385 28.738 -0.508 0.000 1.286 89 Q HN 0.905 nan 8.270 nan 0.000 0.435 90 Q N 4.054 123.607 119.800 -0.412 0.000 2.241 90 Q HA 0.290 4.631 4.340 0.002 0.000 0.254 90 Q C -1.096 174.686 176.000 -0.364 0.000 0.917 90 Q CA -0.154 55.445 55.803 -0.340 0.000 0.919 90 Q CB 1.227 29.852 28.738 -0.188 0.000 1.237 90 Q HN 0.788 nan 8.270 nan 0.000 0.434 91 L N 3.701 124.682 121.223 -0.402 0.000 3.267 91 L HA 0.189 4.530 4.340 0.002 0.000 0.289 91 L C 0.830 177.464 176.870 -0.394 0.000 1.260 91 L CA -0.007 54.431 54.840 -0.669 0.000 1.034 91 L CB 0.087 41.696 42.059 -0.750 0.000 1.413 91 L HN 0.684 nan 8.230 nan 0.000 0.594 92 H N 0.050 118.904 119.070 -0.360 0.000 2.431 92 H HA 0.273 4.830 4.556 0.002 0.000 0.295 92 H C -0.167 174.853 175.328 -0.513 0.000 1.038 92 H CA 0.788 56.562 56.048 -0.457 0.000 1.360 92 H CB 0.362 29.771 29.762 -0.588 0.000 1.433 92 H HN 0.094 nan 8.280 nan 0.000 0.536 93 F N -0.692 119.161 119.950 -0.160 0.000 2.563 93 F HA 0.325 4.853 4.527 0.002 0.000 0.316 93 F C -0.860 174.872 175.800 -0.114 0.000 1.076 93 F CA -1.167 56.727 58.000 -0.177 0.000 0.921 93 F CB 1.383 40.354 39.000 -0.049 0.000 1.209 93 F HN -0.134 nan 8.300 nan 0.000 0.462 94 Y N 2.654 123.072 120.300 0.197 0.000 2.308 94 Y HA 0.353 4.904 4.550 0.002 0.000 0.329 94 Y C -1.639 174.290 175.900 0.048 0.000 1.111 94 Y CA -1.841 56.283 58.100 0.040 0.000 1.179 94 Y CB 0.584 39.010 38.460 -0.057 0.000 1.201 94 Y HN 0.322 nan 8.280 nan 0.000 0.483 95 P HA 0.096 nan 4.420 nan 0.000 0.277 95 P C -1.034 176.379 177.300 0.188 0.000 1.240 95 P CA -0.394 62.812 63.100 0.178 0.000 0.798 95 P CB 0.756 32.519 31.700 0.105 0.000 0.979 96 H N 0.496 119.610 119.070 0.074 0.000 3.563 96 H HA 0.076 4.633 4.556 0.002 0.000 0.219 96 H C 0.320 175.523 175.328 -0.208 0.000 1.771 96 H CA -0.562 55.433 56.048 -0.089 0.000 1.458 96 H CB -0.585 29.115 29.762 -0.104 0.000 1.796 96 H HN 0.396 nan 8.280 nan 0.000 0.652 97 T N 1.141 115.683 114.554 -0.020 0.000 2.934 97 T HA -0.090 4.261 4.350 0.002 0.000 0.321 97 T C 0.135 174.680 174.700 -0.258 0.000 1.080 97 T CA 0.359 62.423 62.100 -0.059 0.000 1.132 97 T CB 0.485 69.356 68.868 0.005 0.000 1.039 97 T HN 0.184 nan 8.240 nan 0.000 0.543 98 F N 0.223 120.179 119.950 0.010 0.000 2.492 98 F HA 0.590 5.118 4.527 0.002 0.000 0.327 98 F C 1.144 176.977 175.800 0.056 0.000 1.079 98 F CA -0.781 57.223 58.000 0.007 0.000 0.967 98 F CB 1.433 40.398 39.000 -0.058 0.000 1.169 98 F HN 0.782 nan 8.300 nan 0.000 0.472 99 G N 0.258 109.231 108.800 0.288 0.000 2.621 99 G HA2 0.369 4.331 3.960 0.002 0.000 0.271 99 G HA3 0.369 4.331 3.960 0.002 0.000 0.271 99 G C 0.973 176.073 174.900 0.333 0.000 1.236 99 G CA -0.249 44.992 45.100 0.236 0.000 0.958 99 G HN 0.919 nan 8.290 nan 0.000 0.512 100 G N -1.484 107.458 108.800 0.237 0.000 2.679 100 G HA2 0.464 4.426 3.960 0.002 0.000 0.212 100 G HA3 0.464 4.426 3.960 0.002 0.000 0.212 100 G C 0.983 176.011 174.900 0.214 0.000 1.137 100 G CA 0.971 46.205 45.100 0.223 0.000 0.787 100 G HN 1.975 nan 8.290 nan 0.000 0.534 101 G N -1.429 107.451 108.800 0.133 0.000 2.719 101 G HA2 0.327 4.288 3.960 0.002 0.000 0.686 101 G HA3 0.327 4.288 3.960 0.002 0.000 0.686 101 G C -0.280 174.571 174.900 -0.083 0.000 1.201 101 G CA 0.012 44.949 45.100 -0.272 0.000 0.768 101 G HN 1.366 nan 8.290 nan 0.000 0.629 102 T N -0.942 113.577 114.554 -0.059 0.000 2.881 102 T HA 0.676 5.027 4.350 0.002 0.000 0.291 102 T C 0.048 174.803 174.700 0.092 0.000 0.990 102 T CA -0.400 61.734 62.100 0.056 0.000 0.976 102 T CB 1.633 70.571 68.868 0.116 0.000 0.970 102 T HN 1.045 nan 8.240 nan 0.000 0.438 103 R N 3.489 124.036 120.500 0.079 0.000 2.265 103 R HA 0.580 4.921 4.340 0.002 0.000 0.314 103 R C -1.303 175.108 176.300 0.185 0.000 1.053 103 R CA -0.485 55.686 56.100 0.119 0.000 0.931 103 R CB 0.715 31.059 30.300 0.074 0.000 1.024 103 R HN 0.576 nan 8.270 nan 0.000 0.457 104 V N 5.792 125.869 119.914 0.272 0.000 2.378 104 V HA 0.210 4.331 4.120 0.002 0.000 0.288 104 V C -0.537 175.815 176.094 0.431 0.000 1.016 104 V CA -0.587 61.895 62.300 0.304 0.000 0.840 104 V CB 1.435 33.427 31.823 0.282 0.000 0.994 104 V HN 0.950 nan 8.190 nan 0.000 0.431 105 D N 3.778 124.430 120.400 0.419 0.000 2.493 105 D HA 0.423 5.064 4.640 0.002 0.000 0.239 105 D C -0.447 175.996 176.300 0.238 0.000 1.049 105 D CA -0.802 53.425 54.000 0.379 0.000 1.008 105 D CB 1.929 42.950 40.800 0.369 0.000 1.398 105 D HN 0.186 nan 8.370 nan 0.000 0.513 106 V N 0.959 120.737 119.914 -0.227 0.000 2.485 106 V HA 0.096 4.217 4.120 0.002 0.000 0.287 106 V C 1.154 177.179 176.094 -0.115 0.000 1.022 106 V CA -0.156 61.888 62.300 -0.427 0.000 1.067 106 V CB -0.327 31.116 31.823 -0.632 0.000 0.967 106 V HN 0.548 nan 8.190 nan 0.000 0.479 107 R N 5.904 126.395 120.500 -0.015 0.000 2.594 107 R HA 0.560 4.901 4.340 0.002 0.000 0.272 107 R C 0.156 176.286 176.300 -0.282 0.000 1.074 107 R CA -0.280 55.797 56.100 -0.037 0.000 1.105 107 R CB 0.606 30.950 30.300 0.073 0.000 1.008 107 R HN 0.938 nan 8.270 nan 0.000 0.472 108 R N -0.158 120.046 120.500 -0.493 0.000 2.762 108 R HA 0.281 4.622 4.340 0.002 0.000 0.271 108 R C -1.302 174.826 176.300 -0.286 0.000 1.038 108 R CA -0.748 55.099 56.100 -0.422 0.000 0.906 108 R CB 0.355 30.328 30.300 -0.545 0.000 1.259 108 R HN 0.662 nan 8.270 nan 0.000 0.457 109 T N -0.658 113.801 114.554 -0.158 0.000 2.918 109 T HA 0.289 4.640 4.350 0.002 0.000 0.302 109 T C 0.626 175.363 174.700 0.062 0.000 1.045 109 T CA -0.759 61.325 62.100 -0.025 0.000 1.114 109 T CB 0.924 69.786 68.868 -0.010 0.000 0.965 109 T HN 0.353 nan 8.240 nan 0.000 0.540 110 V N 2.230 122.254 119.914 0.182 0.000 2.694 110 V HA 0.411 4.532 4.120 0.002 0.000 0.306 110 V C 0.773 177.001 176.094 0.224 0.000 1.054 110 V CA 0.354 62.823 62.300 0.281 0.000 1.161 110 V CB -0.280 31.675 31.823 0.220 0.000 0.916 110 V HN 1.262 nan 8.190 nan 0.000 0.490 111 A N 4.676 127.670 122.820 0.289 0.000 2.375 111 A HA 0.825 5.146 4.320 0.002 0.000 0.295 111 A C -0.056 177.612 177.584 0.141 0.000 1.066 111 A CA -0.141 52.006 52.037 0.184 0.000 0.722 111 A CB 1.289 20.378 19.000 0.148 0.000 1.206 111 A HN 1.328 nan 8.150 nan 0.000 0.435 112 A N 4.033 126.886 122.820 0.055 0.000 2.386 112 A HA 0.727 5.048 4.320 0.002 0.000 0.248 112 A C -2.216 175.313 177.584 -0.092 0.000 1.082 112 A CA -1.197 50.784 52.037 -0.093 0.000 0.789 112 A CB -0.261 18.726 19.000 -0.023 0.000 1.025 112 A HN 0.608 nan 8.150 nan 0.000 0.490 113 P HA 0.226 nan 4.420 nan 0.000 0.277 113 P C -0.683 176.593 177.300 -0.040 0.000 1.240 113 P CA -0.243 62.841 63.100 -0.027 0.000 0.798 113 P CB 1.062 32.646 31.700 -0.193 0.000 0.979 114 S N 0.794 116.519 115.700 0.041 0.000 2.475 114 S HA 0.341 4.812 4.470 0.002 0.000 0.281 114 S C 0.206 174.707 174.600 -0.165 0.000 1.198 114 S CA -0.573 57.582 58.200 -0.074 0.000 1.063 114 S CB 0.470 63.753 63.200 0.139 0.000 0.972 114 S HN 0.198 nan 8.310 nan 0.000 0.486 115 V N 4.273 123.919 119.914 -0.447 0.000 2.547 115 V HA 0.634 4.755 4.120 0.002 0.000 0.299 115 V C -0.839 174.823 176.094 -0.721 0.000 1.040 115 V CA -0.611 61.471 62.300 -0.363 0.000 0.913 115 V CB 0.811 32.479 31.823 -0.259 0.000 0.992 115 V HN 0.774 nan 8.190 nan 0.000 0.449 116 F N 3.627 123.495 119.950 -0.138 0.000 2.578 116 F HA 0.640 5.168 4.527 0.001 0.000 0.311 116 F C -0.326 175.253 175.800 -0.368 0.000 1.094 116 F CA -0.560 57.264 58.000 -0.293 0.000 0.923 116 F CB 1.943 40.702 39.000 -0.403 0.000 1.230 116 F HN 0.297 nan 8.300 nan 0.000 0.450 117 I N 2.935 123.377 120.570 -0.213 0.000 2.465 117 I HA 0.542 4.713 4.170 0.002 0.000 0.291 117 I C -1.699 174.311 176.117 -0.178 0.000 1.014 117 I CA -0.685 60.594 61.300 -0.035 0.000 1.093 117 I CB 1.196 39.333 38.000 0.229 0.000 1.267 117 I HN 0.432 nan 8.210 nan 0.000 0.431 118 F N 8.382 128.473 119.950 0.236 0.000 2.467 118 F HA 0.555 5.083 4.527 0.001 0.000 0.336 118 F C -2.121 173.663 175.800 -0.027 0.000 1.123 118 F CA -2.268 55.768 58.000 0.061 0.000 0.964 118 F CB 1.304 40.339 39.000 0.059 0.000 1.136 118 F HN 0.261 nan 8.300 nan 0.000 0.447 119 P HA 0.238 nan 4.420 nan 0.000 0.276 119 P C -2.700 174.513 177.300 -0.145 0.000 1.252 119 P CA -1.686 61.172 63.100 -0.404 0.000 0.802 119 P CB 0.363 31.456 31.700 -1.011 0.000 1.035 120 P HA 0.038 nan 4.420 nan 0.000 0.275 120 P C 0.101 177.313 177.300 -0.146 0.000 1.228 120 P CA 0.044 63.018 63.100 -0.210 0.000 0.786 120 P CB 0.357 31.811 31.700 -0.410 0.000 0.927 121 S N 1.058 116.691 115.700 -0.112 0.000 2.576 121 S HA 0.048 4.519 4.470 0.002 0.000 0.276 121 S C 0.884 175.445 174.600 -0.065 0.000 1.339 121 S CA -0.188 57.965 58.200 -0.078 0.000 1.039 121 S CB 0.252 63.409 63.200 -0.071 0.000 0.902 121 S HN 0.315 nan 8.310 nan 0.000 0.516 122 D N 1.044 121.422 120.400 -0.037 0.000 2.178 122 D HA -0.099 4.542 4.640 0.002 0.000 0.201 122 D C 1.727 178.013 176.300 -0.024 0.000 0.980 122 D CA 1.219 55.209 54.000 -0.018 0.000 0.842 122 D CB -0.169 40.628 40.800 -0.005 0.000 0.948 122 D HN 0.851 nan 8.370 nan 0.000 0.472 123 E N 0.265 120.446 120.200 -0.033 0.000 2.072 123 E HA -0.205 4.146 4.350 0.002 0.000 0.191 123 E C 1.943 178.520 176.600 -0.039 0.000 0.985 123 E CA 0.761 57.142 56.400 -0.032 0.000 0.801 123 E CB 0.094 29.773 29.700 -0.035 0.000 0.750 123 E HN 0.305 nan 8.360 nan 0.000 0.452 124 Q N 0.447 120.214 119.800 -0.055 0.000 2.046 124 Q HA -0.157 4.184 4.340 0.002 0.000 0.200 124 Q C 2.459 178.423 176.000 -0.060 0.000 0.975 124 Q CA 1.108 56.873 55.803 -0.064 0.000 0.836 124 Q CB -0.087 28.596 28.738 -0.091 0.000 0.896 124 Q HN 0.314 nan 8.270 nan 0.000 0.428 125 L N 0.699 121.883 121.223 -0.064 0.000 2.051 125 L HA -0.273 4.068 4.340 0.002 0.000 0.214 125 L C 2.426 179.289 176.870 -0.011 0.000 1.076 125 L CA 1.677 56.493 54.840 -0.039 0.000 0.758 125 L CB -0.473 41.581 42.059 -0.009 0.000 0.890 125 L HN 0.233 nan 8.230 nan 0.000 0.433 126 K N -0.195 120.198 120.400 -0.011 0.000 2.280 126 K HA -0.122 4.199 4.320 0.002 0.000 0.202 126 K C 2.023 178.618 176.600 -0.008 0.000 1.047 126 K CA 1.541 57.825 56.287 -0.005 0.000 0.942 126 K CB -0.143 32.353 32.500 -0.007 0.000 0.739 126 K HN 0.420 nan 8.250 nan 0.000 0.457 127 S N -0.940 114.750 115.700 -0.016 0.000 2.593 127 S HA 0.146 4.617 4.470 0.002 0.000 0.217 127 S C 1.351 175.943 174.600 -0.013 0.000 0.966 127 S CA 0.280 58.470 58.200 -0.016 0.000 0.914 127 S CB 0.485 63.672 63.200 -0.023 0.000 0.776 127 S HN 0.420 nan 8.310 nan 0.000 0.523 128 G N -0.020 108.774 108.800 -0.011 0.000 2.175 128 G HA2 -0.198 3.763 3.960 0.002 0.000 0.244 128 G HA3 -0.198 3.763 3.960 0.002 0.000 0.244 128 G C 0.146 175.039 174.900 -0.011 0.000 0.982 128 G CA 0.191 45.290 45.100 -0.003 0.000 0.641 128 G HN 0.650 nan 8.290 nan 0.000 0.527 129 T N 0.185 114.718 114.554 -0.035 0.000 2.932 129 T HA 0.796 5.147 4.350 0.002 0.000 0.289 129 T C -0.214 174.418 174.700 -0.113 0.000 1.039 129 T CA 0.364 62.431 62.100 -0.054 0.000 1.024 129 T CB 2.014 70.852 68.868 -0.051 0.000 1.090 129 T HN 1.485 nan 8.240 nan 0.000 0.496 130 A N 1.572 124.296 122.820 -0.159 0.000 2.357 130 A HA 0.691 5.012 4.320 0.002 0.000 0.295 130 A C -0.375 177.043 177.584 -0.277 0.000 1.121 130 A CA -0.664 51.180 52.037 -0.322 0.000 0.742 130 A CB 1.018 19.679 19.000 -0.565 0.000 1.181 130 A HN 0.623 nan 8.150 nan 0.000 0.454 131 S N 1.208 116.762 115.700 -0.244 0.000 2.433 131 S HA 0.549 5.020 4.470 0.002 0.000 0.310 131 S C -0.257 174.250 174.600 -0.155 0.000 1.097 131 S CA -0.465 57.631 58.200 -0.174 0.000 1.103 131 S CB 1.276 64.414 63.200 -0.103 0.000 0.992 131 S HN 0.615 nan 8.310 nan 0.000 0.469 132 V N 4.312 124.126 119.914 -0.166 0.000 2.370 132 V HA 0.551 4.672 4.120 0.002 0.000 0.283 132 V C 0.072 176.249 176.094 0.138 0.000 1.023 132 V CA -0.822 61.467 62.300 -0.018 0.000 0.857 132 V CB 1.202 32.970 31.823 -0.092 0.000 0.985 132 V HN 0.717 nan 8.190 nan 0.000 0.443 133 V N 2.169 122.325 119.914 0.403 0.000 2.581 133 V HA 0.764 4.885 4.120 0.002 0.000 0.303 133 V C -0.345 176.171 176.094 0.703 0.000 1.041 133 V CA -0.601 62.022 62.300 0.539 0.000 0.907 133 V CB 1.454 33.496 31.823 0.366 0.000 0.994 133 V HN 0.958 nan 8.190 nan 0.000 0.442 134 c N 6.312 125.273 118.600 0.602 0.000 2.408 134 c HA 0.846 5.417 4.570 0.002 0.000 0.321 134 c C -0.612 173.644 174.090 0.277 0.000 1.245 134 c CA -0.486 56.020 56.329 0.295 0.000 1.523 134 c CB 0.618 43.056 42.510 -0.120 0.000 2.178 134 c HN 1.149 nan 8.230 nan 0.000 0.488 135 L N 6.381 127.768 121.223 0.274 0.000 2.341 135 L HA 0.815 5.156 4.340 0.002 0.000 0.278 135 L C -1.444 175.580 176.870 0.258 0.000 1.005 135 L CA -0.184 54.843 54.840 0.312 0.000 0.818 135 L CB 1.493 43.814 42.059 0.436 0.000 1.259 135 L HN 0.575 nan 8.230 nan 0.000 0.418 136 L N 5.600 126.963 121.223 0.234 0.000 2.318 136 L HA 0.507 4.848 4.340 0.002 0.000 0.277 136 L C -0.145 176.965 176.870 0.400 0.000 1.008 136 L CA 0.040 55.000 54.840 0.200 0.000 0.846 136 L CB 1.014 43.074 42.059 0.001 0.000 1.220 136 L HN 0.672 nan 8.230 nan 0.000 0.423 137 N N 3.114 122.038 118.700 0.374 0.000 2.430 137 N HA 0.175 4.916 4.740 0.002 0.000 0.292 137 N C -0.609 175.066 175.510 0.276 0.000 1.051 137 N CA -0.428 52.817 53.050 0.325 0.000 0.917 137 N CB 0.896 39.577 38.487 0.323 0.000 1.164 137 N HN 0.515 nan 8.380 nan 0.000 0.484 138 N N 2.140 120.926 118.700 0.143 0.000 2.650 138 N HA -0.226 4.515 4.740 0.002 0.000 0.272 138 N C -1.105 174.467 175.510 0.103 0.000 1.058 138 N CA 1.010 54.086 53.050 0.043 0.000 0.765 138 N CB -1.486 37.031 38.487 0.049 0.000 0.902 138 N HN 0.447 nan 8.380 nan 0.000 0.551 139 F N -1.428 118.570 119.950 0.080 0.000 2.613 139 F HA 0.867 5.395 4.527 0.002 0.000 0.342 139 F C -0.281 175.678 175.800 0.265 0.000 1.066 139 F CA -1.413 56.606 58.000 0.032 0.000 1.002 139 F CB 1.357 40.222 39.000 -0.225 0.000 1.319 139 F HN 0.060 nan 8.300 nan 0.000 0.495 140 Y N 1.107 121.653 120.300 0.410 0.000 2.465 140 Y HA 0.382 4.933 4.550 0.002 0.000 0.323 140 Y C -2.974 173.223 175.900 0.496 0.000 1.191 140 Y CA -1.926 56.420 58.100 0.410 0.000 1.082 140 Y CB 2.089 40.660 38.460 0.186 0.000 1.334 140 Y HN 0.561 nan 8.280 nan 0.000 0.449 141 P HA 0.127 nan 4.420 nan 0.000 0.274 141 P C 0.155 177.415 177.300 -0.067 0.000 1.260 141 P CA -0.027 62.640 63.100 -0.721 0.000 0.793 141 P CB 1.112 32.504 31.700 -0.514 0.000 1.048 142 R N 0.244 120.591 120.500 -0.255 0.000 2.105 142 R HA -0.105 4.236 4.340 0.002 0.000 0.239 142 R C 0.705 177.058 176.300 0.088 0.000 1.135 142 R CA 1.087 57.049 56.100 -0.231 0.000 0.967 142 R CB -0.222 29.589 30.300 -0.816 0.000 0.861 142 R HN 0.541 nan 8.270 nan 0.000 0.442 143 E N 0.939 121.122 120.200 -0.029 0.000 2.366 143 E HA 0.269 4.620 4.350 0.002 0.000 0.266 143 E C -0.952 175.640 176.600 -0.014 0.000 1.015 143 E CA 0.292 56.673 56.400 -0.032 0.000 0.906 143 E CB 1.221 30.866 29.700 -0.092 0.000 0.979 143 E HN 0.329 nan 8.360 nan 0.000 0.443 144 A N 3.043 125.846 122.820 -0.028 0.000 2.594 144 A HA 0.583 4.904 4.320 0.002 0.000 0.295 144 A C -1.050 176.477 177.584 -0.095 0.000 1.071 144 A CA -0.954 51.019 52.037 -0.107 0.000 0.685 144 A CB 1.751 20.522 19.000 -0.382 0.000 1.285 144 A HN 0.592 nan 8.150 nan 0.000 0.405 145 K N 1.314 121.650 120.400 -0.106 0.000 2.471 145 K HA 0.674 4.995 4.320 0.002 0.000 0.252 145 K C -1.896 174.635 176.600 -0.115 0.000 0.938 145 K CA -0.427 55.810 56.287 -0.084 0.000 0.796 145 K CB 2.012 34.473 32.500 -0.065 0.000 1.161 145 K HN 0.473 nan 8.250 nan 0.000 0.425 146 V N 3.770 123.618 119.914 -0.110 0.000 2.417 146 V HA 0.330 4.451 4.120 0.002 0.000 0.291 146 V C -0.878 175.125 176.094 -0.152 0.000 1.024 146 V CA -0.613 61.580 62.300 -0.179 0.000 0.861 146 V CB 1.447 33.156 31.823 -0.190 0.000 0.985 146 V HN 0.813 nan 8.190 nan 0.000 0.436 147 Q N 3.937 123.615 119.800 -0.203 0.000 2.309 147 Q HA 0.421 4.762 4.340 0.002 0.000 0.270 147 Q C -1.640 174.283 176.000 -0.128 0.000 1.023 147 Q CA -0.276 55.465 55.803 -0.103 0.000 0.758 147 Q CB 1.244 29.944 28.738 -0.062 0.000 1.247 147 Q HN 0.643 nan 8.270 nan 0.000 0.455 148 W N 3.608 124.906 121.300 -0.004 0.000 2.315 148 W HA 0.504 5.165 4.660 0.001 0.000 0.316 148 W C 0.033 176.527 176.519 -0.042 0.000 1.211 148 W CA -0.373 56.970 57.345 -0.004 0.000 1.201 148 W CB 1.148 30.623 29.460 0.025 0.000 1.184 148 W HN 0.333 nan 8.180 nan 0.000 0.544 149 K N 2.251 122.778 120.400 0.211 0.000 2.443 149 K HA 0.595 4.916 4.320 0.002 0.000 0.252 149 K C -1.502 175.061 176.600 -0.062 0.000 0.933 149 K CA -1.029 55.280 56.287 0.037 0.000 0.792 149 K CB 2.526 35.015 32.500 -0.018 0.000 1.185 149 K HN 0.129 nan 8.250 nan 0.000 0.425 150 V N 2.775 122.568 119.914 -0.203 0.000 2.407 150 V HA 0.112 4.233 4.120 0.002 0.000 0.291 150 V C -0.376 175.493 176.094 -0.375 0.000 1.018 150 V CA -0.723 61.298 62.300 -0.465 0.000 0.842 150 V CB 1.391 32.856 31.823 -0.596 0.000 0.996 150 V HN 0.857 nan 8.190 nan 0.000 0.426 151 D N 4.588 124.793 120.400 -0.326 0.000 2.702 151 D HA -0.214 4.427 4.640 0.002 0.000 0.233 151 D C 1.038 177.258 176.300 -0.133 0.000 1.164 151 D CA 1.247 55.139 54.000 -0.180 0.000 0.638 151 D CB -0.719 40.012 40.800 -0.115 0.000 1.041 151 D HN 0.854 nan 8.370 nan 0.000 0.422 152 N N -3.140 115.484 118.700 -0.126 0.000 2.900 152 N HA -0.237 4.504 4.740 0.002 0.000 0.240 152 N C 0.212 175.674 175.510 -0.080 0.000 0.953 152 N CA 1.409 54.407 53.050 -0.086 0.000 0.950 152 N CB -1.214 37.236 38.487 -0.062 0.000 1.102 152 N HN 0.579 nan 8.380 nan 0.000 0.593 153 A N 0.656 123.410 122.820 -0.110 0.000 2.328 153 A HA 0.538 4.859 4.320 0.002 0.000 0.284 153 A C 0.428 177.972 177.584 -0.066 0.000 1.160 153 A CA -0.388 51.596 52.037 -0.090 0.000 0.818 153 A CB 0.605 19.532 19.000 -0.121 0.000 1.087 153 A HN 0.234 nan 8.150 nan 0.000 0.504 154 L N 2.360 123.563 121.223 -0.034 0.000 2.410 154 L HA 0.170 4.511 4.340 0.002 0.000 0.273 154 L C 0.176 177.051 176.870 0.009 0.000 1.144 154 L CA 0.559 55.396 54.840 -0.004 0.000 0.863 154 L CB 0.500 42.558 42.059 -0.002 0.000 1.140 154 L HN 0.664 nan 8.230 nan 0.000 0.463 155 Q N 2.992 122.824 119.800 0.053 0.000 2.230 155 Q HA 0.516 4.857 4.340 0.002 0.000 0.248 155 Q C -0.658 175.383 176.000 0.068 0.000 0.915 155 Q CA -0.220 55.616 55.803 0.055 0.000 0.900 155 Q CB 1.774 30.567 28.738 0.092 0.000 1.229 155 Q HN 0.652 nan 8.270 nan 0.000 0.439 156 S N -0.881 114.845 115.700 0.042 0.000 2.543 156 S HA 0.544 5.015 4.470 0.002 0.000 0.271 156 S C 0.225 174.844 174.600 0.032 0.000 1.148 156 S CA 0.423 58.650 58.200 0.046 0.000 0.914 156 S CB 0.978 64.197 63.200 0.032 0.000 1.096 156 S HN 0.888 nan 8.310 nan 0.000 0.471 157 G N 3.842 112.666 108.800 0.038 0.000 2.184 157 G HA2 -0.271 3.690 3.960 0.002 0.000 0.264 157 G HA3 -0.271 3.690 3.960 0.002 0.000 0.264 157 G C 0.162 175.073 174.900 0.018 0.000 0.975 157 G CA 0.646 45.763 45.100 0.027 0.000 0.642 157 G HN 1.239 nan 8.290 nan 0.000 0.536 158 N N -0.805 117.901 118.700 0.010 0.000 2.291 158 N HA 0.394 5.135 4.740 0.002 0.000 0.244 158 N C 0.257 175.738 175.510 -0.050 0.000 1.216 158 N CA 0.238 53.276 53.050 -0.020 0.000 0.879 158 N CB 0.841 39.307 38.487 -0.036 0.000 1.167 158 N HN 0.641 nan 8.380 nan 0.000 0.515 159 S N -0.278 115.425 115.700 0.005 0.000 2.595 159 S HA 0.477 4.948 4.470 0.002 0.000 0.281 159 S C -1.208 173.444 174.600 0.087 0.000 1.117 159 S CA -0.651 57.569 58.200 0.033 0.000 0.873 159 S CB 2.702 65.986 63.200 0.140 0.000 1.108 159 S HN 0.191 nan 8.310 nan 0.000 0.477 160 Q N 0.334 120.200 119.800 0.111 0.000 2.379 160 Q HA 0.506 4.847 4.340 0.002 0.000 0.278 160 Q C -1.542 174.542 176.000 0.140 0.000 1.068 160 Q CA -0.655 55.211 55.803 0.104 0.000 0.816 160 Q CB 2.736 31.514 28.738 0.068 0.000 1.387 160 Q HN 0.900 nan 8.270 nan 0.000 0.413 161 E N -0.130 120.145 120.200 0.125 0.000 2.393 161 E HA 0.764 5.115 4.350 0.002 0.000 0.273 161 E C -1.302 175.362 176.600 0.107 0.000 0.918 161 E CA -0.844 55.636 56.400 0.134 0.000 0.773 161 E CB 2.112 31.897 29.700 0.141 0.000 1.275 161 E HN 0.503 nan 8.360 nan 0.000 0.451 162 S N 0.409 116.178 115.700 0.115 0.000 2.564 162 S HA 0.678 5.149 4.470 0.002 0.000 0.274 162 S C -0.976 173.698 174.600 0.124 0.000 1.124 162 S CA -0.766 57.495 58.200 0.101 0.000 0.869 162 S CB 1.663 64.913 63.200 0.084 0.000 1.105 162 S HN 0.408 nan 8.310 nan 0.000 0.472 163 V N 2.259 122.243 119.914 0.116 0.000 2.604 163 V HA 0.634 4.755 4.120 0.002 0.000 0.305 163 V C 0.706 176.879 176.094 0.133 0.000 1.043 163 V CA -0.566 61.819 62.300 0.143 0.000 0.888 163 V CB 1.807 33.702 31.823 0.121 0.000 0.995 163 V HN 1.173 nan 8.190 nan 0.000 0.429 164 T N 1.131 115.771 114.554 0.143 0.000 2.766 164 T HA 0.369 4.720 4.350 0.002 0.000 0.295 164 T C 0.041 174.847 174.700 0.178 0.000 1.024 164 T CA -0.577 61.594 62.100 0.119 0.000 1.018 164 T CB 0.793 69.705 68.868 0.073 0.000 1.002 164 T HN 0.674 nan 8.240 nan 0.000 0.532 165 E N 0.406 120.679 120.200 0.122 0.000 2.374 165 E HA 0.084 4.435 4.350 0.002 0.000 0.260 165 E C 0.196 176.817 176.600 0.034 0.000 1.101 165 E CA -0.489 55.999 56.400 0.146 0.000 0.907 165 E CB 0.580 30.329 29.700 0.081 0.000 1.014 165 E HN 0.634 nan 8.360 nan 0.000 0.427 166 Q N 1.990 121.764 119.800 -0.045 0.000 2.283 166 Q HA -0.136 4.205 4.340 0.002 0.000 0.301 166 Q C -0.339 175.474 176.000 -0.312 0.000 1.063 166 Q CA 0.332 55.809 55.803 -0.543 0.000 0.952 166 Q CB 0.464 28.949 28.738 -0.422 0.000 1.166 166 Q HN 0.394 nan 8.270 nan 0.000 0.381 167 D N 1.875 122.070 120.400 -0.342 0.000 2.390 167 D HA -0.044 4.597 4.640 0.002 0.000 0.249 167 D C 0.681 176.873 176.300 -0.179 0.000 1.144 167 D CA 0.374 54.254 54.000 -0.202 0.000 0.880 167 D CB 0.993 41.685 40.800 -0.179 0.000 1.182 167 D HN 0.736 nan 8.370 nan 0.000 0.451 168 S N 3.389 119.014 115.700 -0.124 0.000 2.474 168 S HA -0.155 4.316 4.470 0.002 0.000 0.235 168 S C 1.524 176.058 174.600 -0.109 0.000 0.997 168 S CA 0.748 58.881 58.200 -0.111 0.000 0.949 168 S CB 0.211 63.368 63.200 -0.070 0.000 0.766 168 S HN 0.588 nan 8.310 nan 0.000 0.517 169 K N 0.619 120.957 120.400 -0.104 0.000 2.240 169 K HA 0.138 4.459 4.320 0.002 0.000 0.202 169 K C 1.118 177.651 176.600 -0.110 0.000 1.053 169 K CA 0.845 57.077 56.287 -0.092 0.000 0.973 169 K CB 0.057 32.516 32.500 -0.067 0.000 0.924 169 K HN 0.186 nan 8.250 nan 0.000 0.477 170 D N 0.179 120.505 120.400 -0.123 0.000 2.137 170 D HA 0.014 4.655 4.640 0.002 0.000 0.202 170 D C 0.166 176.352 176.300 -0.190 0.000 0.970 170 D CA 1.185 55.105 54.000 -0.134 0.000 0.837 170 D CB 0.301 41.024 40.800 -0.127 0.000 0.981 170 D HN 0.101 nan 8.370 nan 0.000 0.475 171 S N -1.502 114.055 115.700 -0.238 0.000 3.361 171 S HA -0.172 4.299 4.470 0.002 0.000 0.288 171 S C 0.504 174.908 174.600 -0.327 0.000 1.269 171 S CA 0.912 58.923 58.200 -0.316 0.000 0.976 171 S CB -2.206 60.780 63.200 -0.357 0.000 1.162 171 S HN 0.572 nan 8.310 nan 0.000 0.643 172 T N -1.176 113.201 114.554 -0.294 0.000 2.923 172 T HA 0.779 5.130 4.350 0.002 0.000 0.281 172 T C -0.331 174.049 174.700 -0.534 0.000 0.995 172 T CA -0.581 61.373 62.100 -0.243 0.000 0.985 172 T CB 1.185 69.976 68.868 -0.129 0.000 1.114 172 T HN 0.179 nan 8.240 nan 0.000 0.548 173 Y N -0.838 119.217 120.300 -0.408 0.000 2.598 173 Y HA 0.669 5.220 4.550 0.002 0.000 0.340 173 Y C 0.438 175.901 175.900 -0.728 0.000 1.038 173 Y CA -0.915 56.862 58.100 -0.537 0.000 1.100 173 Y CB 2.618 40.693 38.460 -0.642 0.000 1.281 173 Y HN 0.756 nan 8.280 nan 0.000 0.488 174 S N 1.550 117.160 115.700 -0.150 0.000 2.570 174 S HA 0.705 5.176 4.470 0.002 0.000 0.286 174 S C -1.778 172.996 174.600 0.290 0.000 1.099 174 S CA -0.772 57.486 58.200 0.098 0.000 0.913 174 S CB 1.833 65.096 63.200 0.106 0.000 1.085 174 S HN 0.560 nan 8.310 nan 0.000 0.480 175 L N 1.706 123.201 121.223 0.455 0.000 2.436 175 L HA 0.754 5.095 4.340 0.002 0.000 0.268 175 L C -0.874 176.145 176.870 0.249 0.000 0.974 175 L CA -0.150 54.897 54.840 0.344 0.000 0.826 175 L CB 2.026 44.324 42.059 0.398 0.000 1.291 175 L HN 0.653 nan 8.230 nan 0.000 0.406 176 S N 2.575 118.397 115.700 0.204 0.000 2.449 176 S HA 0.625 5.096 4.470 0.002 0.000 0.310 176 S C -0.899 173.825 174.600 0.207 0.000 1.096 176 S CA -0.381 57.940 58.200 0.203 0.000 1.095 176 S CB 1.374 64.675 63.200 0.167 0.000 1.007 176 S HN 0.671 nan 8.310 nan 0.000 0.474 177 S N 3.633 119.490 115.700 0.261 0.000 2.519 177 S HA 0.620 5.091 4.470 0.002 0.000 0.309 177 S C -0.787 174.099 174.600 0.477 0.000 1.100 177 S CA -0.443 57.960 58.200 0.338 0.000 1.059 177 S CB 1.137 64.545 63.200 0.347 0.000 1.008 177 S HN 0.686 nan 8.310 nan 0.000 0.478 178 T N 5.438 120.183 114.554 0.319 0.000 2.758 178 T HA 0.419 4.770 4.350 0.002 0.000 0.285 178 T C -0.580 174.102 174.700 -0.029 0.000 0.981 178 T CA -0.365 61.841 62.100 0.176 0.000 0.965 178 T CB 0.803 69.721 68.868 0.082 0.000 0.927 178 T HN 0.588 nan 8.240 nan 0.000 0.448 179 L N 4.380 125.355 121.223 -0.413 0.000 2.275 179 L HA 0.574 4.915 4.340 0.002 0.000 0.288 179 L C -0.227 176.427 176.870 -0.360 0.000 1.046 179 L CA 0.282 54.689 54.840 -0.722 0.000 0.805 179 L CB 0.946 42.033 42.059 -1.620 0.000 1.193 179 L HN 0.551 nan 8.230 nan 0.000 0.426 180 T N 6.611 121.035 114.554 -0.217 0.000 2.792 180 T HA 0.707 5.058 4.350 0.002 0.000 0.280 180 T C -0.494 174.157 174.700 -0.081 0.000 0.990 180 T CA -0.372 61.649 62.100 -0.132 0.000 0.960 180 T CB 0.954 69.773 68.868 -0.081 0.000 0.939 180 T HN 0.487 nan 8.240 nan 0.000 0.439 181 L N 1.721 122.910 121.223 -0.056 0.000 2.415 181 L HA 0.598 4.939 4.340 0.002 0.000 0.256 181 L C 0.516 177.399 176.870 0.022 0.000 1.010 181 L CA -1.288 53.563 54.840 0.019 0.000 0.826 181 L CB 2.313 44.444 42.059 0.120 0.000 1.405 181 L HN 0.716 nan 8.230 nan 0.000 0.410 182 S N -0.341 115.390 115.700 0.052 0.000 2.584 182 S HA 0.080 4.551 4.470 0.002 0.000 0.270 182 S C 0.850 175.501 174.600 0.085 0.000 1.346 182 S CA -0.307 57.921 58.200 0.047 0.000 1.018 182 S CB 1.201 64.430 63.200 0.049 0.000 0.899 182 S HN 0.796 nan 8.310 nan 0.000 0.542 183 K N 1.257 121.695 120.400 0.064 0.000 2.063 183 K HA -0.173 4.149 4.320 0.002 0.000 0.208 183 K C 2.224 178.913 176.600 0.148 0.000 1.048 183 K CA 1.416 57.768 56.287 0.108 0.000 0.928 183 K CB -0.939 31.600 32.500 0.065 0.000 0.713 183 K HN 0.776 nan 8.250 nan 0.000 0.442 184 A N 1.804 124.679 122.820 0.091 0.000 1.859 184 A HA -0.238 4.083 4.320 0.002 0.000 0.217 184 A C 1.814 179.444 177.584 0.078 0.000 1.198 184 A CA 2.212 54.290 52.037 0.068 0.000 0.629 184 A CB -0.860 18.165 19.000 0.042 0.000 0.830 184 A HN 0.442 nan 8.150 nan 0.000 0.446 185 D N -1.893 118.577 120.400 0.117 0.000 2.123 185 D HA -0.160 4.481 4.640 0.002 0.000 0.196 185 D C 1.685 178.139 176.300 0.257 0.000 0.992 185 D CA 1.538 55.636 54.000 0.163 0.000 0.833 185 D CB -0.488 40.441 40.800 0.214 0.000 0.954 185 D HN 0.557 nan 8.370 nan 0.000 0.455 186 Y N 2.209 122.603 120.300 0.157 0.000 2.114 186 Y HA -0.227 4.324 4.550 0.002 0.000 0.282 186 Y C 1.932 177.944 175.900 0.186 0.000 1.165 186 Y CA 1.610 59.835 58.100 0.209 0.000 1.148 186 Y CB -0.131 38.359 38.460 0.049 0.000 0.972 186 Y HN -0.055 nan 8.280 nan 0.000 0.504 187 E N 0.290 120.502 120.200 0.021 0.000 2.338 187 E HA -0.161 4.191 4.350 0.002 0.000 0.197 187 E C 1.518 178.019 176.600 -0.166 0.000 1.007 187 E CA 1.039 57.375 56.400 -0.107 0.000 0.849 187 E CB -0.240 29.451 29.700 -0.015 0.000 0.774 187 E HN 0.583 nan 8.360 nan 0.000 0.506 188 K N 0.337 120.581 120.400 -0.260 0.000 2.505 188 K HA 0.064 4.386 4.320 0.002 0.000 0.192 188 K C -0.035 176.110 176.600 -0.759 0.000 1.025 188 K CA 0.245 56.240 56.287 -0.488 0.000 1.086 188 K CB 0.154 32.316 32.500 -0.562 0.000 0.840 188 K HN 0.221 nan 8.250 nan 0.000 0.514 189 H N -1.259 117.792 119.070 -0.032 0.000 2.977 189 H HA 0.156 4.713 4.556 0.002 0.000 0.350 189 H C 0.446 175.747 175.328 -0.044 0.000 1.238 189 H CA -0.969 55.034 56.048 -0.075 0.000 1.124 189 H CB 1.573 31.230 29.762 -0.175 0.000 1.866 189 H HN -0.153 nan 8.280 nan 0.000 0.550 190 K N -0.268 120.156 120.400 0.040 0.000 2.362 190 K HA 0.281 4.602 4.320 0.002 0.000 0.203 190 K C -0.457 176.152 176.600 0.016 0.000 1.198 190 K CA 0.146 56.462 56.287 0.048 0.000 0.908 190 K CB 0.576 33.088 32.500 0.021 0.000 1.236 190 K HN 0.142 nan 8.250 nan 0.000 0.487 191 V N 3.348 123.180 119.914 -0.137 0.000 2.353 191 V HA 0.221 4.343 4.120 0.002 0.000 0.264 191 V C -1.208 174.645 176.094 -0.402 0.000 1.049 191 V CA -0.481 61.707 62.300 -0.187 0.000 0.896 191 V CB -0.391 31.357 31.823 -0.125 0.000 1.025 191 V HN 0.128 nan 8.190 nan 0.000 0.475 192 Y N 3.420 123.471 120.300 -0.416 0.000 2.353 192 Y HA 0.519 5.070 4.550 0.001 0.000 0.340 192 Y C 0.637 176.399 175.900 -0.230 0.000 0.972 192 Y CA -0.545 57.335 58.100 -0.367 0.000 1.157 192 Y CB 1.187 39.228 38.460 -0.699 0.000 1.157 192 Y HN 0.640 nan 8.280 nan 0.000 0.495 193 E N 2.074 122.319 120.200 0.075 0.000 2.266 193 E HA 0.473 4.824 4.350 0.002 0.000 0.268 193 E C -1.432 175.184 176.600 0.027 0.000 0.879 193 E CA -0.997 55.432 56.400 0.048 0.000 0.762 193 E CB 2.370 32.050 29.700 -0.033 0.000 1.199 193 E HN 0.525 nan 8.360 nan 0.000 0.422 194 c N 2.978 121.464 118.600 -0.190 0.000 2.291 194 c HA 0.304 4.875 4.570 0.002 0.000 0.322 194 c C -0.163 173.727 174.090 -0.334 0.000 1.205 194 c CA -0.351 55.643 56.329 -0.559 0.000 1.495 194 c CB -0.379 41.696 42.510 -0.725 0.000 2.127 194 c HN 0.804 nan 8.230 nan 0.000 0.452 195 E N 4.205 124.229 120.200 -0.293 0.000 2.174 195 E HA 0.572 4.924 4.350 0.002 0.000 0.282 195 E C -1.194 175.283 176.600 -0.205 0.000 0.992 195 E CA -0.262 56.021 56.400 -0.195 0.000 0.803 195 E CB 1.393 31.013 29.700 -0.133 0.000 1.090 195 E HN 0.644 nan 8.360 nan 0.000 0.396 196 V N 4.000 123.810 119.914 -0.173 0.000 2.487 196 V HA 0.313 4.434 4.120 0.002 0.000 0.298 196 V C -0.258 175.765 176.094 -0.118 0.000 1.028 196 V CA -0.668 61.531 62.300 -0.168 0.000 0.860 196 V CB 2.023 33.728 31.823 -0.196 0.000 0.991 196 V HN 0.710 nan 8.190 nan 0.000 0.427 197 T N 4.735 119.228 114.554 -0.101 0.000 2.823 197 T HA 0.624 4.975 4.350 0.002 0.000 0.279 197 T C -0.871 173.815 174.700 -0.024 0.000 0.998 197 T CA -0.339 61.724 62.100 -0.061 0.000 0.994 197 T CB 0.798 69.628 68.868 -0.064 0.000 0.960 197 T HN 0.789 nan 8.240 nan 0.000 0.448 198 H N 1.387 120.385 119.070 -0.119 0.000 3.068 198 H HA 0.191 4.748 4.556 0.002 0.000 0.342 198 H C 0.430 175.724 175.328 -0.057 0.000 1.284 198 H CA -0.443 55.536 56.048 -0.115 0.000 1.181 198 H CB 1.945 31.606 29.762 -0.168 0.000 1.898 198 H HN 0.680 nan 8.280 nan 0.000 0.540 199 Q N 2.159 121.632 119.800 -0.546 0.000 2.135 199 Q HA -0.070 4.271 4.340 0.002 0.000 0.204 199 Q C 1.366 177.407 176.000 0.069 0.000 0.981 199 Q CA 1.972 57.645 55.803 -0.216 0.000 0.856 199 Q CB -0.247 28.319 28.738 -0.287 0.000 0.902 199 Q HN 0.790 nan 8.270 nan 0.000 0.425 200 G N 0.020 109.067 108.800 0.413 0.000 2.848 200 G HA2 0.111 4.072 3.960 0.002 0.000 0.208 200 G HA3 0.111 4.072 3.960 0.002 0.000 0.208 200 G C 0.155 175.148 174.900 0.156 0.000 1.152 200 G CA -0.160 45.111 45.100 0.285 0.000 0.789 200 G HN 0.166 nan 8.290 nan 0.000 0.531 201 L N 0.861 122.165 121.223 0.135 0.000 2.305 201 L HA 0.250 4.591 4.340 0.002 0.000 0.284 201 L C 1.830 178.716 176.870 0.026 0.000 1.013 201 L CA -0.519 54.352 54.840 0.051 0.000 0.819 201 L CB 1.879 43.951 42.059 0.023 0.000 1.227 201 L HN 0.171 nan 8.230 nan 0.000 0.417 202 S N 2.598 118.306 115.700 0.014 0.000 2.372 202 S HA -0.135 4.336 4.470 0.002 0.000 0.227 202 S C 0.790 175.386 174.600 -0.005 0.000 1.044 202 S CA 1.642 59.845 58.200 0.004 0.000 1.050 202 S CB 0.080 63.280 63.200 -0.000 0.000 0.901 202 S HN 0.816 nan 8.310 nan 0.000 0.447 203 S N -0.423 115.269 115.700 -0.013 0.000 2.638 203 S HA 0.725 5.196 4.470 0.002 0.000 0.274 203 S C -3.361 171.221 174.600 -0.030 0.000 1.157 203 S CA -1.640 56.547 58.200 -0.021 0.000 0.826 203 S CB 0.989 64.175 63.200 -0.022 0.000 1.139 203 S HN 0.165 nan 8.310 nan 0.000 0.474 204 P HA 0.239 nan 4.420 nan 0.000 0.265 204 P C -0.853 176.409 177.300 -0.064 0.000 1.193 204 P CA -0.261 62.806 63.100 -0.054 0.000 0.765 204 P CB 0.461 32.127 31.700 -0.057 0.000 0.823 205 V N 3.804 123.669 119.914 -0.082 0.000 2.547 205 V HA 0.501 4.622 4.120 0.002 0.000 0.299 205 V C -0.492 175.537 176.094 -0.109 0.000 1.040 205 V CA 0.000 62.245 62.300 -0.092 0.000 0.913 205 V CB 1.783 33.542 31.823 -0.106 0.000 0.992 205 V HN 0.500 nan 8.190 nan 0.000 0.449 206 T N 6.897 121.393 114.554 -0.097 0.000 2.824 206 T HA 0.582 4.933 4.350 0.002 0.000 0.282 206 T C -0.979 173.666 174.700 -0.091 0.000 0.993 206 T CA -0.716 61.324 62.100 -0.101 0.000 0.967 206 T CB 1.235 70.055 68.868 -0.078 0.000 0.960 206 T HN 0.626 nan 8.240 nan 0.000 0.441 207 K N 2.494 122.836 120.400 -0.098 0.000 2.292 207 K HA 0.790 5.111 4.320 0.002 0.000 0.257 207 K C -0.350 176.254 176.600 0.007 0.000 0.940 207 K CA -0.762 55.489 56.287 -0.060 0.000 0.811 207 K CB 1.848 34.290 32.500 -0.096 0.000 1.120 207 K HN 0.813 nan 8.250 nan 0.000 0.428 208 S N 0.911 116.652 115.700 0.068 0.000 2.656 208 S HA 0.843 5.314 4.470 0.002 0.000 0.273 208 S C -0.976 173.772 174.600 0.247 0.000 1.168 208 S CA -0.983 57.286 58.200 0.116 0.000 0.817 208 S CB 1.188 64.393 63.200 0.009 0.000 1.146 208 S HN 0.504 nan 8.310 nan 0.000 0.475 209 F N -1.005 119.033 119.950 0.146 0.000 2.668 209 F HA 0.810 5.338 4.527 0.001 0.000 0.309 209 F C -1.529 174.377 175.800 0.177 0.000 1.117 209 F CA -1.088 56.997 58.000 0.141 0.000 0.951 209 F CB 0.847 39.935 39.000 0.146 0.000 1.323 209 F HN 0.525 nan 8.300 nan 0.000 0.451 210 N N 1.436 120.333 118.700 0.328 0.000 2.419 210 N HA 0.337 5.078 4.740 0.002 0.000 0.277 210 N C -0.974 174.757 175.510 0.369 0.000 1.006 210 N CA -0.870 52.311 53.050 0.218 0.000 0.923 210 N CB 1.502 40.071 38.487 0.137 0.000 1.140 210 N HN 0.712 nan 8.380 nan 0.000 0.488 211 R N 1.597 122.293 120.500 0.328 0.000 2.623 211 R HA 0.178 4.519 4.340 0.002 0.000 0.271 211 R C 0.888 177.284 176.300 0.159 0.000 1.043 211 R CA 1.113 57.386 56.100 0.288 0.000 1.083 211 R CB -0.044 30.260 30.300 0.007 0.000 0.974 211 R HN 0.811 nan 8.270 nan 0.000 0.436 212 G N 2.458 111.346 108.800 0.147 0.000 2.228 212 G HA2 -0.384 3.577 3.960 0.002 0.000 0.270 212 G HA3 -0.384 3.577 3.960 0.002 0.000 0.270 212 G C 0.122 175.074 174.900 0.087 0.000 0.976 212 G CA 0.737 45.893 45.100 0.092 0.000 0.636 212 G HN 0.738 nan 8.290 nan 0.000 0.542 213 E N 0.237 120.505 120.200 0.113 0.000 2.415 213 E HA 0.424 4.775 4.350 0.002 0.000 0.263 213 E C 0.485 177.130 176.600 0.075 0.000 0.995 213 E CA 0.165 56.620 56.400 0.091 0.000 0.915 213 E CB 0.125 29.892 29.700 0.112 0.000 0.951 213 E HN 0.396 nan 8.360 nan 0.000 0.449 214 C N 0.000 119.331 119.300 0.051 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.042 59.018 0.040 0.000 1.963 214 C CB 0.000 27.760 27.740 0.034 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568