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 1u8i_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 0.851 122.034 121.223 -0.068 0.000 2.525 2 L HA 0.251 4.592 4.340 0.002 0.000 0.278 2 L C -0.203 176.674 176.870 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 0.598 nan 8.230 nan 0.000 0.492 3 Q N 6.516 126.330 119.800 0.024 0.000 2.312 3 Q HA 0.464 4.805 4.340 0.002 0.000 0.263 3 Q C -1.131 174.901 176.000 0.053 0.000 0.995 3 Q CA -0.586 55.241 55.803 0.040 0.000 0.853 3 Q CB 2.621 31.381 28.738 0.036 0.000 1.300 3 Q HN 0.657 nan 8.270 nan 0.000 0.448 4 L N 2.199 123.455 121.223 0.056 0.000 2.342 4 L HA 0.399 4.740 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 -0.376 54.496 54.840 0.055 0.000 0.838 4 L CB 1.924 43.994 42.059 0.017 0.000 1.224 4 L HN 0.510 nan 8.230 nan 0.000 0.416 5 T N 2.613 117.219 114.554 0.087 0.000 2.756 5 T HA 0.360 4.711 4.350 0.002 0.000 0.290 5 T C -0.204 174.567 174.700 0.119 0.000 0.985 5 T CA -0.483 61.674 62.100 0.096 0.000 0.955 5 T CB 1.459 70.377 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 -0.526 175.558 176.000 0.140 0.000 0.915 6 Q CA -0.558 55.346 55.803 0.170 0.000 0.900 6 Q CB 1.277 30.131 28.738 0.194 0.000 1.229 6 Q HN 0.567 nan 8.270 nan 0.000 0.439 7 S N 2.289 118.078 115.700 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 1.916 65.167 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 0.560 177.897 177.300 0.063 0.000 1.272 8 P CA -0.589 62.544 63.100 0.055 0.000 0.819 8 P CB 0.903 32.626 31.700 0.040 0.000 1.122 9 S N -0.934 114.796 115.700 0.050 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 0.041 0.000 1.020 9 S CA 0.599 58.827 58.200 0.048 0.000 0.965 9 S CB -0.462 62.760 63.200 0.036 0.000 0.798 9 S HN 0.581 nan 8.310 nan 0.000 0.488 10 S N -0.334 115.387 115.700 0.035 0.000 2.569 10 S HA 0.757 5.229 4.470 0.002 0.000 0.280 10 S C -1.472 173.160 174.600 0.053 0.000 1.111 10 S CA -0.893 57.330 58.200 0.038 0.000 0.887 10 S CB 1.690 64.890 63.200 -0.000 0.000 1.095 10 S HN 0.549 nan 8.310 nan 0.000 0.476 11 L N 3.061 124.336 121.223 0.086 0.000 2.526 11 L HA 0.678 5.020 4.340 0.002 0.000 0.263 11 L C -0.924 176.039 176.870 0.156 0.000 0.943 11 L CA -0.286 54.611 54.840 0.095 0.000 0.859 11 L CB 2.103 44.204 42.059 0.071 0.000 1.313 11 L HN 0.812 nan 8.230 nan 0.000 0.406 12 S N 3.283 119.087 115.700 0.173 0.000 2.549 12 S HA 1.008 5.479 4.470 0.002 0.000 0.297 12 S C -0.358 174.370 174.600 0.215 0.000 1.115 12 S CA -0.073 58.282 58.200 0.258 0.000 1.059 12 S CB 2.062 65.475 63.200 0.355 0.000 1.046 12 S HN 1.077 nan 8.310 nan 0.000 0.506 13 A N 1.469 124.454 122.820 0.276 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 0.322 0.000 1.102 13 A CA -0.896 51.279 52.037 0.230 0.000 0.660 13 A CB 0.952 20.045 19.000 0.155 0.000 1.283 13 A HN 0.880 nan 8.150 nan 0.000 0.430 14 S N -0.802 115.033 115.700 0.224 0.000 2.599 14 S HA 0.628 5.099 4.470 0.002 0.000 0.294 14 S C -0.308 174.419 174.600 0.211 0.000 1.094 14 S CA -0.646 57.709 58.200 0.258 0.000 0.931 14 S CB 1.648 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 2.036 122.098 119.914 0.247 0.000 2.644 15 V HA 0.335 4.456 4.120 0.002 0.000 0.305 15 V C 1.526 177.637 176.094 0.029 0.000 1.053 15 V CA 1.845 64.211 62.300 0.111 0.000 1.186 15 V CB -0.122 31.782 31.823 0.135 0.000 0.895 15 V HN 1.361 nan 8.190 nan 0.000 0.490 16 G N 3.559 112.341 108.800 -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 -0.025 174.844 174.900 -0.053 0.000 0.997 16 G CA 0.090 45.166 45.100 -0.041 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 -0.073 53.895 54.000 -0.054 0.000 0.945 17 D CB 0.549 41.331 40.800 -0.029 0.000 1.137 17 D HN 0.472 nan 8.370 nan 0.000 0.464 18 R N 0.889 121.335 120.500 -0.090 0.000 2.295 18 R HA 0.537 4.878 4.340 0.002 0.000 0.324 18 R C -0.634 175.598 176.300 -0.115 0.000 0.968 18 R CA -0.540 55.490 56.100 -0.116 0.000 0.837 18 R CB 0.296 30.539 30.300 -0.095 0.000 1.133 18 R HN 0.568 nan 8.270 nan 0.000 0.450 19 I N 0.284 120.761 120.570 -0.155 0.000 2.892 19 I HA 0.684 4.856 4.170 0.002 0.000 0.306 19 I C -0.952 175.058 176.117 -0.177 0.000 1.078 19 I CA -0.842 60.370 61.300 -0.147 0.000 1.032 19 I CB 2.665 40.568 38.000 -0.162 0.000 1.229 19 I HN 0.662 nan 8.210 nan 0.000 0.435 20 T N 2.114 116.578 114.554 -0.150 0.000 2.971 20 T HA 0.688 5.039 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 1.490 70.287 68.868 -0.118 0.000 1.055 20 T HN 0.593 nan 8.240 nan 0.000 0.451 21 I N 2.803 123.247 120.570 -0.210 0.000 2.493 21 I HA 0.604 4.775 4.170 0.002 0.000 0.298 21 I C 0.472 176.582 176.117 -0.011 0.000 0.998 21 I CA -0.813 60.418 61.300 -0.115 0.000 1.137 21 I CB 2.336 40.223 38.000 -0.188 0.000 1.310 21 I HN 0.932 nan 8.210 nan 0.000 0.445 22 T N 3.719 118.370 114.554 0.163 0.000 2.908 22 T HA 0.573 4.924 4.350 0.002 0.000 0.290 22 T C -1.167 173.783 174.700 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 4.897 123.775 118.600 0.463 0.000 2.481 23 c HA 0.814 5.385 4.570 0.002 0.000 0.324 23 c C -0.611 173.659 174.090 0.300 0.000 1.170 23 c CA -0.700 55.815 56.329 0.310 0.000 1.361 23 c CB 0.817 43.395 42.510 0.114 0.000 1.977 23 c HN 1.126 nan 8.230 nan 0.000 0.459 24 R N 4.597 125.220 120.500 0.206 0.000 2.494 24 R HA 0.773 5.114 4.340 0.002 0.000 0.305 24 R C -0.754 175.640 176.300 0.157 0.000 0.959 24 R CA -0.037 56.178 56.100 0.190 0.000 0.864 24 R CB 1.792 32.169 30.300 0.128 0.000 1.159 24 R HN 0.946 nan 8.270 nan 0.000 0.446 25 A N 2.105 125.036 122.820 0.184 0.000 2.312 25 A HA 0.327 4.648 4.320 0.002 0.000 0.328 25 A C 0.975 178.628 177.584 0.115 0.000 1.158 25 A CA -0.300 51.823 52.037 0.144 0.000 0.821 25 A CB 1.213 20.323 19.000 0.183 0.000 1.170 25 A HN 0.917 nan 8.150 nan 0.000 0.490 26 S N 1.044 116.796 115.700 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 0.992 59.228 58.200 0.059 0.000 0.957 26 S CB -0.253 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 -0.351 119.509 119.800 0.101 0.000 2.456 27 Q HA 0.615 4.956 4.340 0.002 0.000 0.283 27 Q C -0.374 175.767 176.000 0.235 0.000 1.084 27 Q CA -0.712 55.175 55.803 0.140 0.000 0.801 27 Q CB 1.764 30.561 28.738 0.098 0.000 1.434 27 Q HN 0.324 nan 8.270 nan 0.000 0.419 28 G N -0.040 108.892 108.800 0.220 0.000 2.380 28 G HA2 0.301 4.262 3.960 0.002 0.000 0.242 28 G HA3 0.301 4.262 3.960 0.002 0.000 0.242 28 G C 0.488 175.482 174.900 0.157 0.000 1.298 28 G CA -0.258 44.940 45.100 0.164 0.000 0.878 28 G HN 0.492 nan 8.290 nan 0.000 0.542 29 V N 0.463 120.413 119.914 0.060 0.000 3.085 29 V HA 0.320 4.441 4.120 0.002 0.000 0.345 29 V C 1.217 177.089 176.094 -0.369 0.000 1.397 29 V CA 0.643 62.848 62.300 -0.158 0.000 1.165 29 V CB -1.535 30.283 31.823 -0.008 0.000 1.153 29 V HN 1.520 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 1.110 175.802 174.700 -0.014 0.000 1.441 30 T CA 2.276 64.240 62.100 -0.226 0.000 2.331 30 T CB -2.275 66.353 68.868 -0.400 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 5.096 4.470 0.002 0.000 0.228 31 S C 0.939 175.524 174.600 -0.025 0.000 0.963 31 S CA 0.318 58.557 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 1.808 124.557 122.820 -0.117 0.000 3.037 32 A HA 0.666 4.987 4.320 0.002 0.000 0.272 32 A C -0.351 177.059 177.584 -0.291 0.000 1.723 32 A CA -0.369 51.567 52.037 -0.167 0.000 1.413 32 A CB -0.726 18.187 19.000 -0.146 0.000 1.112 32 A HN 0.705 nan 8.150 nan 0.000 0.606 33 L N 1.227 122.252 121.223 -0.329 0.000 2.455 33 L HA 0.801 5.143 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 54.304 54.840 -0.531 0.000 0.827 33 L CB 2.058 43.473 42.059 -1.073 0.000 1.317 33 L HN 0.467 nan 8.230 nan 0.000 0.407 34 A N 3.113 125.662 122.820 -0.452 0.000 2.401 34 A HA 0.809 5.130 4.320 0.002 0.000 0.310 34 A C -2.156 175.103 177.584 -0.542 0.000 1.075 34 A CA -0.423 51.381 52.037 -0.389 0.000 0.746 34 A CB 0.947 19.750 19.000 -0.329 0.000 1.277 34 A HN 0.703 nan 8.150 nan 0.000 0.425 35 W N 0.133 121.230 121.300 -0.339 0.000 2.606 35 W HA 0.693 5.354 4.660 0.002 0.000 0.332 35 W C -1.072 175.207 176.519 -0.401 0.000 1.052 35 W CA 0.107 57.339 57.345 -0.188 0.000 1.223 35 W CB 1.522 30.964 29.460 -0.030 0.000 1.383 35 W HN 0.620 nan 8.180 nan 0.000 0.524 36 Y N 0.842 121.390 120.300 0.415 0.000 2.545 36 Y HA 0.556 5.107 4.550 0.002 0.000 0.348 36 Y C -0.176 175.821 175.900 0.161 0.000 1.002 36 Y CA -1.703 56.540 58.100 0.239 0.000 1.039 36 Y CB 2.070 40.664 38.460 0.223 0.000 1.271 36 Y HN 0.285 nan 8.280 nan 0.000 0.467 37 R N 2.080 122.650 120.500 0.117 0.000 2.494 37 R HA 0.493 4.835 4.340 0.002 0.000 0.305 37 R C -1.538 174.696 176.300 -0.111 0.000 0.959 37 R CA -0.653 55.273 56.100 -0.288 0.000 0.864 37 R CB 1.635 31.749 30.300 -0.310 0.000 1.159 37 R HN 0.884 nan 8.270 nan 0.000 0.446 38 Q N 4.180 123.888 119.800 -0.152 0.000 2.310 38 Q HA 0.309 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 -0.016 0.000 0.772 38 Q CB 1.650 30.449 28.738 0.102 0.000 1.253 38 Q HN 0.542 nan 8.270 nan 0.000 0.450 39 K N 3.856 124.253 120.400 -0.004 0.000 2.098 39 K HA 0.449 4.770 4.320 0.002 0.000 0.261 39 K C -2.464 174.158 176.600 0.038 0.000 0.987 39 K CA -1.859 54.443 56.287 0.025 0.000 0.916 39 K CB 0.698 33.222 32.500 0.039 0.000 1.039 39 K HN 0.430 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 1.026 64.156 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 1.242 110.060 108.800 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 0.407 45.518 45.100 0.018 0.000 0.644 41 G HN 0.616 nan 8.290 nan 0.000 0.537 42 S N 0.925 116.633 115.700 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 2.727 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 -2.863 174.420 177.300 -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 0.163 nan 4.420 nan 0.000 0.269 44 P C -0.532 176.817 177.300 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 1.920 121.820 119.800 0.166 0.000 2.340 45 Q HA 0.412 4.753 4.340 0.002 0.000 0.268 45 Q C -1.211 174.942 176.000 0.255 0.000 1.031 45 Q CA -1.107 54.795 55.803 0.165 0.000 0.804 45 Q CB 1.127 29.902 28.738 0.063 0.000 1.286 45 Q HN 0.251 nan 8.270 nan 0.000 0.448 46 L N 5.078 126.448 121.223 0.245 0.000 2.513 46 L HA 0.068 4.409 4.340 0.002 0.000 0.272 46 L C -0.485 176.356 176.870 -0.048 0.000 1.187 46 L CA 0.937 55.805 54.840 0.047 0.000 0.895 46 L CB 0.326 42.424 42.059 0.065 0.000 1.147 46 L HN 0.939 nan 8.230 nan 0.000 0.483 47 L N 5.176 126.324 121.223 -0.126 0.000 2.435 47 L HA 0.317 4.658 4.340 0.002 0.000 0.195 47 L C -0.064 176.783 176.870 -0.038 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 0.133 120.708 120.570 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 1.646 39.751 38.000 0.176 0.000 1.240 48 I HN 0.040 nan 8.210 nan 0.000 0.423 49 Y N 2.031 122.308 120.300 -0.037 0.000 2.549 49 Y HA 0.619 5.170 4.550 0.002 0.000 0.339 49 Y C 0.329 176.207 175.900 -0.037 0.000 1.053 49 Y CA -1.284 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 1.741 122.179 120.400 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 -1.120 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 -0.884 121.933 122.820 -0.005 0.000 3.310 51 A HA -0.378 3.943 4.320 0.002 0.000 0.240 51 A C 1.796 179.468 177.584 0.147 0.000 0.530 51 A CA 3.344 55.470 52.037 0.148 0.000 1.129 51 A CB -2.052 17.125 19.000 0.294 0.000 1.333 51 A HN 1.633 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 0.491 4.962 4.470 0.002 0.000 0.265 52 S C 0.247 174.757 174.600 -0.151 0.000 1.043 52 S CA 0.954 59.137 58.200 -0.029 0.000 1.245 52 S CB -0.006 63.187 63.200 -0.012 0.000 1.187 52 S HN 1.052 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 0.405 4.876 4.470 0.002 0.000 0.277 53 S C -0.260 174.077 174.600 -0.438 0.000 1.315 53 S CA -0.561 57.302 58.200 -0.561 0.000 1.050 53 S CB 0.815 63.289 63.200 -1.210 0.000 0.918 53 S HN 0.545 nan 8.310 nan 0.000 0.497 54 L N 3.099 124.216 121.223 -0.176 0.000 2.313 54 L HA 0.267 4.608 4.340 0.002 0.000 0.282 54 L C 0.484 177.415 176.870 0.102 0.000 1.092 54 L CA -0.404 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 3.423 123.727 120.200 0.173 0.000 2.392 55 E HA -0.021 4.330 4.350 0.002 0.000 0.264 55 E C -0.196 176.493 176.600 0.147 0.000 1.024 55 E CA 0.055 56.611 56.400 0.259 0.000 0.903 55 E CB 0.992 30.800 29.700 0.179 0.000 0.963 55 E HN 0.521 nan 8.360 nan 0.000 0.432 56 S N 3.240 119.018 115.700 0.130 0.000 2.544 56 S HA 0.347 4.818 4.470 0.002 0.000 0.290 56 S C 1.039 175.677 174.600 0.063 0.000 1.276 56 S CA 0.816 59.066 58.200 0.083 0.000 1.075 56 S CB -0.496 62.741 63.200 0.060 0.000 0.849 56 S HN 1.108 nan 8.310 nan 0.000 0.494 57 G N 2.945 111.781 108.800 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 1.013 nan 8.290 nan 0.000 0.527 58 V N 3.394 123.353 119.914 0.075 0.000 2.465 58 V HA 0.475 4.596 4.120 0.002 0.000 0.279 58 V C -1.186 174.999 176.094 0.152 0.000 1.045 58 V CA -1.366 60.988 62.300 0.090 0.000 0.938 58 V CB 1.394 33.240 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 0.849 178.269 177.300 0.201 0.000 1.195 59 P CA 0.058 63.278 63.100 0.199 0.000 0.768 59 P CB 0.631 32.447 31.700 0.193 0.000 0.838 60 S N 3.122 118.875 115.700 0.089 0.000 2.469 60 S HA -0.197 4.274 4.470 0.002 0.000 0.238 60 S C 1.503 176.100 174.600 -0.005 0.000 0.998 60 S CA 0.520 58.751 58.200 0.051 0.000 0.957 60 S CB -0.749 62.463 63.200 0.020 0.000 0.764 60 S HN 0.600 nan 8.310 nan 0.000 0.514 61 R N -0.116 120.331 120.500 -0.087 0.000 2.293 61 R HA 0.118 4.459 4.340 0.002 0.000 0.219 61 R C -0.359 175.753 176.300 -0.314 0.000 1.091 61 R CA 0.398 56.358 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 1.038 120.955 119.950 -0.056 0.000 2.404 62 F HA 0.331 4.859 4.527 0.002 0.000 0.345 62 F C 0.444 176.192 175.800 -0.087 0.000 1.110 62 F CA -0.427 57.525 58.000 -0.080 0.000 1.130 62 F CB 1.809 40.785 39.000 -0.040 0.000 1.129 62 F HN -0.084 nan 8.300 nan 0.000 0.500 63 S N 1.974 117.706 115.700 0.053 0.000 2.540 63 S HA 0.834 5.305 4.470 0.002 0.000 0.275 63 S C -0.675 173.885 174.600 -0.066 0.000 1.123 63 S CA -0.533 57.661 58.200 -0.010 0.000 0.907 63 S CB 1.521 64.694 63.200 -0.045 0.000 1.081 63 S HN 0.924 nan 8.310 nan 0.000 0.476 64 G N 1.594 110.378 108.800 -0.027 0.000 2.542 64 G HA2 0.675 4.637 3.960 0.002 0.000 0.311 64 G HA3 0.675 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 1.209 nan 8.290 nan 0.000 0.487 65 S N 0.095 115.856 115.700 0.103 0.000 2.685 65 S HA 0.961 5.433 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 0.122 58.367 58.200 0.076 0.000 0.833 65 S CB 1.728 64.933 63.200 0.009 0.000 1.151 65 S HN 2.658 nan 8.310 nan 0.000 0.485 66 G N 0.046 108.834 108.800 -0.020 0.000 2.612 66 G HA2 0.430 4.391 3.960 0.002 0.000 0.686 66 G HA3 0.430 4.391 3.960 0.002 0.000 0.686 66 G C -0.432 174.268 174.900 -0.334 0.000 1.274 66 G CA 0.060 45.023 45.100 -0.228 0.000 0.849 66 G HN 2.413 nan 8.290 nan 0.000 0.595 67 S N -0.816 114.512 115.700 -0.620 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 -0.448 0.000 1.156 67 S CA 0.718 58.679 58.200 -0.399 0.000 0.817 67 S CB 1.295 64.425 63.200 -0.118 0.000 1.122 67 S HN 3.179 nan 8.310 nan 0.000 0.466 68 G N 1.389 110.124 108.800 -0.108 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 0.829 175.761 174.900 0.053 0.000 1.256 68 G CA 1.391 46.459 45.100 -0.053 0.000 0.974 68 G HN 2.277 nan 8.290 nan 0.000 0.551 69 T N -1.574 112.953 114.554 -0.046 0.000 3.040 69 T HA 0.566 4.917 4.350 0.002 0.000 0.266 69 T C 0.352 175.078 174.700 0.044 0.000 1.005 69 T CA 1.237 63.390 62.100 0.090 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 0.226 120.252 120.200 -0.289 0.000 2.241 70 E HA 0.591 4.942 4.350 0.002 0.000 0.263 70 E C -1.788 174.509 176.600 -0.504 0.000 0.882 70 E CA -0.876 55.408 56.400 -0.192 0.000 0.769 70 E CB 1.185 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 1.204 121.235 119.950 0.135 0.000 2.588 71 F HA 0.595 5.123 4.527 0.002 0.000 0.314 71 F C 0.036 176.042 175.800 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 0.135 114.961 114.554 0.453 0.000 2.933 72 T HA 0.722 5.073 4.350 0.002 0.000 0.305 72 T C -1.766 172.854 174.700 -0.134 0.000 1.092 72 T CA -0.718 61.487 62.100 0.175 0.000 1.008 72 T CB 1.783 70.672 68.868 0.035 0.000 1.102 72 T HN 0.642 nan 8.240 nan 0.000 0.469 73 L N 2.525 123.364 121.223 -0.639 0.000 2.333 73 L HA 0.831 5.172 4.340 0.002 0.000 0.280 73 L C -0.130 176.455 176.870 -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 -1.696 0.000 1.247 73 L HN 1.135 nan 8.230 nan 0.000 0.416 74 T N 4.842 119.214 114.554 -0.303 0.000 2.876 74 T HA 0.663 5.014 4.350 0.002 0.000 0.289 74 T C -0.613 173.947 174.700 -0.232 0.000 1.014 74 T CA -0.559 61.395 62.100 -0.243 0.000 0.986 74 T CB 0.830 69.594 68.868 -0.173 0.000 1.021 74 T HN 0.496 nan 8.240 nan 0.000 0.458 75 I N 4.502 124.900 120.570 -0.286 0.000 2.362 75 I HA 0.240 4.411 4.170 0.002 0.000 0.289 75 I C 1.569 177.504 176.117 -0.303 0.000 0.994 75 I CA -0.793 60.268 61.300 -0.398 0.000 1.158 75 I CB 2.116 39.829 38.000 -0.479 0.000 1.315 75 I HN 0.950 nan 8.210 nan 0.000 0.451 76 S N 2.856 118.390 115.700 -0.276 0.000 2.377 76 S HA -0.007 4.464 4.470 0.002 0.000 0.223 76 S C 0.881 175.375 174.600 -0.178 0.000 1.030 76 S CA 0.617 58.703 58.200 -0.191 0.000 0.970 76 S CB -0.009 63.100 63.200 -0.151 0.000 0.830 76 S HN 0.634 nan 8.310 nan 0.000 0.473 77 T N 2.736 117.164 114.554 -0.210 0.000 3.068 77 T HA 0.458 4.810 4.350 0.002 0.000 0.364 77 T C -0.820 173.753 174.700 -0.213 0.000 1.161 77 T CA -0.549 61.450 62.100 -0.170 0.000 1.155 77 T CB 0.976 69.769 68.868 -0.126 0.000 1.060 77 T HN 0.232 nan 8.240 nan 0.000 0.513 78 L N 4.423 125.513 121.223 -0.220 0.000 2.601 78 L HA 0.157 4.498 4.340 0.002 0.000 0.277 78 L C 0.604 177.341 176.870 -0.222 0.000 1.219 78 L CA 0.935 55.611 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 6.106 126.474 120.500 -0.220 0.000 2.758 79 R HA 0.384 4.725 4.340 0.002 0.000 0.265 79 R C -1.705 174.529 176.300 -0.109 0.000 1.016 79 R CA -1.776 54.257 56.100 -0.111 0.000 1.040 79 R CB 0.561 30.824 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 0.730 178.157 177.300 0.211 0.000 1.150 80 P CA 1.444 64.684 63.100 0.233 0.000 0.843 80 P CB 0.165 31.990 31.700 0.208 0.000 0.787 81 E N -0.267 120.003 120.200 0.117 0.000 2.472 81 E HA -0.150 4.201 4.350 0.002 0.000 0.200 81 E C 0.548 177.227 176.600 0.132 0.000 1.046 81 E CA 0.846 57.324 56.400 0.130 0.000 0.871 81 E CB -0.914 28.855 29.700 0.115 0.000 0.806 81 E HN 0.295 nan 8.360 nan 0.000 0.533 82 D N 0.247 120.666 120.400 0.033 0.000 2.340 82 D HA 0.044 4.685 4.640 0.002 0.000 0.220 82 D C -0.415 175.920 176.300 0.059 0.000 1.039 82 D CA 0.056 54.109 54.000 0.088 0.000 0.866 82 D CB -0.262 40.509 40.800 -0.049 0.000 0.913 82 D HN 0.081 nan 8.370 nan 0.000 0.523 83 F N 1.419 121.483 119.950 0.190 0.000 2.466 83 F HA 0.443 4.971 4.527 0.002 0.000 0.363 83 F C 0.908 176.805 175.800 0.161 0.000 1.109 83 F CA -0.386 57.717 58.000 0.172 0.000 1.161 83 F CB 0.356 39.425 39.000 0.116 0.000 1.117 83 F HN -0.140 nan 8.300 nan 0.000 0.539 84 A N 1.828 124.845 122.820 0.328 0.000 2.428 84 A HA 0.706 5.027 4.320 0.002 0.000 0.304 84 A C -1.026 176.620 177.584 0.104 0.000 1.085 84 A CA -0.870 51.251 52.037 0.141 0.000 0.605 84 A CB 0.575 19.558 19.000 -0.028 0.000 1.393 84 A HN 0.293 nan 8.150 nan 0.000 0.541 85 T N 0.842 115.347 114.554 -0.083 0.000 2.797 85 T HA 0.649 5.000 4.350 0.002 0.000 0.279 85 T C -1.467 173.012 174.700 -0.367 0.000 0.991 85 T CA 0.211 62.243 62.100 -0.114 0.000 0.979 85 T CB 0.463 69.260 68.868 -0.119 0.000 0.943 85 T HN 0.358 nan 8.240 nan 0.000 0.444 86 Y N 1.581 121.825 120.300 -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 -0.044 0.000 1.067 86 Y CA -0.968 57.166 58.100 0.057 0.000 1.114 86 Y CB 1.237 39.789 38.460 0.153 0.000 1.208 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 0.986 121.563 120.300 0.462 0.000 2.499 87 Y HA 0.568 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 -1.325 57.017 58.100 0.404 0.000 1.044 87 Y CB 1.572 40.224 38.460 0.319 0.000 1.245 87 Y HN 0.737 nan 8.280 nan 0.000 0.461 88 c N 0.989 119.716 118.600 0.211 0.000 2.399 88 c HA 0.822 5.393 4.570 0.002 0.000 0.348 88 c C -0.665 173.357 174.090 -0.113 0.000 1.183 88 c CA -0.757 55.335 56.329 -0.395 0.000 2.023 88 c CB 1.309 43.179 42.510 -1.067 0.000 2.361 88 c HN 0.893 nan 8.230 nan 0.000 0.521 89 Q N 1.212 120.839 119.800 -0.287 0.000 2.305 89 Q HA 0.336 4.677 4.340 0.002 0.000 0.271 89 Q C -1.409 174.320 176.000 -0.452 0.000 1.046 89 Q CA -0.153 55.399 55.803 -0.418 0.000 0.798 89 Q CB 1.950 30.383 28.738 -0.508 0.000 1.286 89 Q HN 0.905 nan 8.270 nan 0.000 0.435 90 Q N 4.056 123.609 119.800 -0.412 0.000 2.241 90 Q HA 0.289 4.630 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 -0.153 55.446 55.803 -0.340 0.000 0.919 90 Q CB 1.226 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 3.704 124.685 121.223 -0.402 0.000 3.267 91 L HA 0.189 4.530 4.340 0.002 0.000 0.289 91 L C 0.830 177.463 176.870 -0.394 0.000 1.260 91 L CA -0.008 54.431 54.840 -0.668 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 0.052 118.906 119.070 -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 0.789 56.563 56.048 -0.457 0.000 1.360 92 H CB 0.361 29.770 29.762 -0.588 0.000 1.433 92 H HN 0.094 nan 8.280 nan 0.000 0.536 93 F N -0.688 119.166 119.950 -0.160 0.000 2.563 93 F HA 0.325 4.853 4.527 0.002 0.000 0.316 93 F C -0.858 174.873 175.800 -0.114 0.000 1.076 93 F CA -1.167 56.727 58.000 -0.177 0.000 0.921 93 F CB 1.381 40.352 39.000 -0.049 0.000 1.209 93 F HN -0.134 nan 8.300 nan 0.000 0.462 94 Y N 2.660 123.078 120.300 0.197 0.000 2.308 94 Y HA 0.352 4.903 4.550 0.002 0.000 0.329 94 Y C -1.637 174.292 175.900 0.048 0.000 1.111 94 Y CA -1.838 56.286 58.100 0.040 0.000 1.179 94 Y CB 0.576 39.002 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 -1.033 176.380 177.300 0.188 0.000 1.240 95 P CA -0.395 62.812 63.100 0.178 0.000 0.798 95 P CB 0.754 32.517 31.700 0.105 0.000 0.979 96 H N 0.492 119.606 119.070 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 -0.209 0.000 1.771 96 H CA -0.562 55.433 56.048 -0.089 0.000 1.458 96 H CB -0.587 29.113 29.762 -0.104 0.000 1.796 96 H HN 0.396 nan 8.280 nan 0.000 0.652 97 T N 1.136 115.678 114.554 -0.021 0.000 2.934 97 T HA -0.090 4.261 4.350 0.002 0.000 0.321 97 T C 0.136 174.681 174.700 -0.258 0.000 1.080 97 T CA 0.358 62.423 62.100 -0.060 0.000 1.132 97 T CB 0.486 69.357 68.868 0.005 0.000 1.039 97 T HN 0.184 nan 8.240 nan 0.000 0.543 98 F N 0.219 120.175 119.950 0.010 0.000 2.492 98 F HA 0.590 5.118 4.527 0.002 0.000 0.327 98 F C 1.144 176.978 175.800 0.056 0.000 1.079 98 F CA -0.781 57.223 58.000 0.007 0.000 0.967 98 F CB 1.432 40.397 39.000 -0.058 0.000 1.169 98 F HN 0.782 nan 8.300 nan 0.000 0.472 99 G N 0.255 109.228 108.800 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 0.973 176.072 174.900 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 0.465 4.426 3.960 0.002 0.000 0.212 100 G HA3 0.465 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 0.970 46.204 45.100 0.223 0.000 0.787 100 G HN 1.975 nan 8.290 nan 0.000 0.534 101 G N -1.426 107.454 108.800 0.133 0.000 2.719 101 G HA2 0.326 4.288 3.960 0.002 0.000 0.686 101 G HA3 0.326 4.288 3.960 0.002 0.000 0.686 101 G C -0.278 174.572 174.900 -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 -0.938 113.581 114.554 -0.059 0.000 2.881 102 T HA 0.675 5.027 4.350 0.002 0.000 0.291 102 T C 0.050 174.805 174.700 0.092 0.000 0.990 102 T CA -0.400 61.734 62.100 0.057 0.000 0.976 102 T CB 1.631 70.569 68.868 0.116 0.000 0.970 102 T HN 1.044 nan 8.240 nan 0.000 0.438 103 R N 3.493 124.040 120.500 0.079 0.000 2.265 103 R HA 0.579 4.920 4.340 0.002 0.000 0.314 103 R C -1.302 175.110 176.300 0.187 0.000 1.053 103 R CA -0.485 55.687 56.100 0.120 0.000 0.931 103 R CB 0.713 31.057 30.300 0.074 0.000 1.024 103 R HN 0.576 nan 8.270 nan 0.000 0.457 104 V N 5.793 125.872 119.914 0.274 0.000 2.378 104 V HA 0.209 4.331 4.120 0.002 0.000 0.288 104 V C -0.537 175.818 176.094 0.433 0.000 1.016 104 V CA -0.587 61.897 62.300 0.306 0.000 0.840 104 V CB 1.436 33.428 31.823 0.283 0.000 0.994 104 V HN 0.950 nan 8.190 nan 0.000 0.431 105 D N 3.779 124.432 120.400 0.423 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 0.239 0.000 1.049 105 D CA -0.803 53.427 54.000 0.382 0.000 1.008 105 D CB 1.928 42.955 40.800 0.380 0.000 1.398 105 D HN 0.186 nan 8.370 nan 0.000 0.513 106 V N 0.959 120.734 119.914 -0.231 0.000 2.485 106 V HA 0.096 4.217 4.120 0.002 0.000 0.287 106 V C 1.154 177.171 176.094 -0.128 0.000 1.022 106 V CA -0.156 61.884 62.300 -0.433 0.000 1.067 106 V CB -0.329 31.112 31.823 -0.637 0.000 0.967 106 V HN 0.548 nan 8.190 nan 0.000 0.479 107 R N 5.900 126.385 120.500 -0.025 0.000 2.594 107 R HA 0.559 4.900 4.340 0.002 0.000 0.272 107 R C 0.116 176.240 176.300 -0.293 0.000 1.074 107 R CA -0.304 55.763 56.100 -0.055 0.000 1.105 107 R CB 0.602 30.941 30.300 0.066 0.000 1.008 107 R HN 0.935 nan 8.270 nan 0.000 0.472 108 R N -0.036 120.162 120.500 -0.503 0.000 2.733 108 R HA 0.274 4.616 4.340 0.002 0.000 0.272 108 R C -1.169 174.960 176.300 -0.285 0.000 1.029 108 R CA -0.725 55.126 56.100 -0.414 0.000 0.888 108 R CB 0.411 30.399 30.300 -0.520 0.000 1.251 108 R HN 0.700 nan 8.270 nan 0.000 0.464 109 T N -0.902 113.546 114.554 -0.177 0.000 2.795 109 T HA 0.243 4.594 4.350 0.002 0.000 0.314 109 T C 0.589 175.330 174.700 0.068 0.000 1.069 109 T CA -0.697 61.386 62.100 -0.029 0.000 1.071 109 T CB 0.713 69.574 68.868 -0.012 0.000 0.988 109 T HN 0.329 nan 8.240 nan 0.000 0.543 110 V N 1.702 121.726 119.914 0.182 0.000 2.637 110 V HA 0.506 4.627 4.120 0.002 0.000 0.296 110 V C 0.685 176.913 176.094 0.224 0.000 1.046 110 V CA -0.037 62.432 62.300 0.281 0.000 1.066 110 V CB 0.110 32.065 31.823 0.220 0.000 0.968 110 V HN 1.256 nan 8.190 nan 0.000 0.483 111 A N 4.464 127.457 122.820 0.289 0.000 2.375 111 A HA 0.833 5.154 4.320 0.002 0.000 0.295 111 A C -0.071 177.598 177.584 0.141 0.000 1.066 111 A CA -0.207 51.940 52.037 0.184 0.000 0.722 111 A CB 1.269 20.359 19.000 0.149 0.000 1.206 111 A HN 1.265 nan 8.150 nan 0.000 0.435 112 A N 4.027 126.880 122.820 0.055 0.000 2.386 112 A HA 0.729 5.050 4.320 0.002 0.000 0.248 112 A C -2.219 175.311 177.584 -0.091 0.000 1.082 112 A CA -1.202 50.779 52.037 -0.093 0.000 0.789 112 A CB -0.259 18.728 19.000 -0.023 0.000 1.025 112 A HN 0.608 nan 8.150 nan 0.000 0.490 113 P HA 0.227 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 -0.242 62.842 63.100 -0.027 0.000 0.798 113 P CB 1.063 32.647 31.700 -0.193 0.000 0.979 114 S N 0.793 116.518 115.700 0.041 0.000 2.475 114 S HA 0.343 4.814 4.470 0.002 0.000 0.281 114 S C 0.204 174.705 174.600 -0.165 0.000 1.198 114 S CA -0.573 57.583 58.200 -0.074 0.000 1.063 114 S CB 0.475 63.759 63.200 0.139 0.000 0.972 114 S HN 0.198 nan 8.310 nan 0.000 0.486 115 V N 4.266 123.912 119.914 -0.447 0.000 2.547 115 V HA 0.635 4.756 4.120 0.002 0.000 0.299 115 V C -0.843 174.818 176.094 -0.722 0.000 1.040 115 V CA -0.612 61.471 62.300 -0.362 0.000 0.913 115 V CB 0.821 32.489 31.823 -0.259 0.000 0.992 115 V HN 0.775 nan 8.190 nan 0.000 0.449 116 F N 3.625 123.492 119.950 -0.138 0.000 2.578 116 F HA 0.641 5.168 4.527 0.002 0.000 0.311 116 F C -0.327 175.252 175.800 -0.368 0.000 1.094 116 F CA -0.559 57.265 58.000 -0.293 0.000 0.923 116 F CB 1.941 40.700 39.000 -0.403 0.000 1.230 116 F HN 0.297 nan 8.300 nan 0.000 0.450 117 I N 2.927 123.370 120.570 -0.213 0.000 2.465 117 I HA 0.543 4.714 4.170 0.002 0.000 0.291 117 I C -1.700 174.310 176.117 -0.178 0.000 1.014 117 I CA -0.687 60.592 61.300 -0.035 0.000 1.093 117 I CB 1.204 39.341 38.000 0.229 0.000 1.267 117 I HN 0.433 nan 8.210 nan 0.000 0.431 118 F N 8.367 128.459 119.950 0.236 0.000 2.467 118 F HA 0.555 5.083 4.527 0.001 0.000 0.336 118 F C -2.122 173.661 175.800 -0.027 0.000 1.123 118 F CA -2.267 55.769 58.000 0.061 0.000 0.964 118 F CB 1.308 40.343 39.000 0.059 0.000 1.136 118 F HN 0.261 nan 8.300 nan 0.000 0.447 119 P HA 0.237 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 -1.683 61.174 63.100 -0.404 0.000 0.802 119 P CB 0.362 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 0.099 177.312 177.300 -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 1.055 116.688 115.700 -0.112 0.000 2.576 121 S HA 0.048 4.519 4.470 0.002 0.000 0.276 121 S C 0.885 175.446 174.600 -0.065 0.000 1.339 121 S CA -0.191 57.962 58.200 -0.078 0.000 1.039 121 S CB 0.254 63.411 63.200 -0.071 0.000 0.902 121 S HN 0.315 nan 8.310 nan 0.000 0.516 122 D N 1.048 121.426 120.400 -0.037 0.000 2.178 122 D HA -0.100 4.541 4.640 0.002 0.000 0.201 122 D C 1.726 178.012 176.300 -0.024 0.000 0.980 122 D CA 1.224 55.213 54.000 -0.018 0.000 0.842 122 D CB -0.168 40.629 40.800 -0.005 0.000 0.948 122 D HN 0.851 nan 8.370 nan 0.000 0.472 123 E N 0.262 120.442 120.200 -0.033 0.000 2.072 123 E HA -0.204 4.147 4.350 0.002 0.000 0.191 123 E C 1.944 178.521 176.600 -0.039 0.000 0.985 123 E CA 0.758 57.139 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 0.448 120.215 119.800 -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 56.872 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 0.698 121.882 121.223 -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 1.676 56.493 54.840 -0.038 0.000 0.758 125 L CB -0.473 41.581 42.059 -0.008 0.000 0.890 125 L HN 0.233 nan 8.230 nan 0.000 0.433 126 K N -0.196 120.197 120.400 -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 -0.142 32.354 32.500 -0.006 0.000 0.739 126 K HN 0.420 nan 8.250 nan 0.000 0.457 127 S N -0.938 114.752 115.700 -0.016 0.000 2.593 127 S HA 0.145 4.617 4.470 0.002 0.000 0.217 127 S C 1.350 175.942 174.600 -0.013 0.000 0.966 127 S CA 0.281 58.471 58.200 -0.016 0.000 0.914 127 S CB 0.484 63.670 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 -0.199 3.763 3.960 0.002 0.000 0.244 128 G HA3 -0.199 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 0.192 45.290 45.100 -0.003 0.000 0.641 128 G HN 0.649 nan 8.290 nan 0.000 0.527 129 T N 0.186 114.720 114.554 -0.034 0.000 2.932 129 T HA 0.796 5.147 4.350 0.002 0.000 0.289 129 T C -0.212 174.421 174.700 -0.113 0.000 1.039 129 T CA 0.364 62.432 62.100 -0.054 0.000 1.024 129 T CB 2.014 70.852 68.868 -0.050 0.000 1.090 129 T HN 1.485 nan 8.240 nan 0.000 0.496 130 A N 1.571 124.296 122.820 -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 1.017 19.678 19.000 -0.565 0.000 1.181 130 A HN 0.622 nan 8.150 nan 0.000 0.454 131 S N 1.209 116.763 115.700 -0.244 0.000 2.433 131 S HA 0.550 5.021 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 1.277 64.415 63.200 -0.103 0.000 0.992 131 S HN 0.616 nan 8.310 nan 0.000 0.469 132 V N 4.311 124.125 119.914 -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 32.969 31.823 -0.092 0.000 0.985 132 V HN 0.717 nan 8.190 nan 0.000 0.443 133 V N 2.171 122.326 119.914 0.403 0.000 2.581 133 V HA 0.765 4.886 4.120 0.002 0.000 0.303 133 V C -0.345 176.170 176.094 0.703 0.000 1.041 133 V CA -0.601 62.023 62.300 0.539 0.000 0.907 133 V CB 1.454 33.497 31.823 0.367 0.000 0.994 133 V HN 0.958 nan 8.190 nan 0.000 0.442 134 c N 6.313 125.274 118.600 0.602 0.000 2.408 134 c HA 0.846 5.417 4.570 0.002 0.000 0.321 134 c C -0.613 173.643 174.090 0.277 0.000 1.245 134 c CA -0.487 56.019 56.329 0.295 0.000 1.523 134 c CB 0.617 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 -1.444 175.581 176.870 0.258 0.000 1.005 135 L CA -0.184 54.844 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 5.599 126.962 121.223 0.234 0.000 2.318 136 L HA 0.507 4.848 4.340 0.002 0.000 0.277 136 L C -0.145 176.966 176.870 0.400 0.000 1.008 136 L CA 0.040 55.000 54.840 0.200 0.000 0.846 136 L CB 1.013 43.073 42.059 0.002 0.000 1.220 136 L HN 0.671 nan 8.230 nan 0.000 0.423 137 N N 3.115 122.040 118.700 0.374 0.000 2.430 137 N HA 0.175 4.916 4.740 0.002 0.000 0.292 137 N C -0.609 175.067 175.510 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 0.324 0.000 1.164 137 N HN 0.515 nan 8.380 nan 0.000 0.484 138 N N 2.141 120.927 118.700 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 54.087 53.050 0.043 0.000 0.765 138 N CB -1.486 37.030 38.487 0.049 0.000 0.902 138 N HN 0.447 nan 8.380 nan 0.000 0.551 139 F N -1.431 118.567 119.950 0.080 0.000 2.613 139 F HA 0.867 5.395 4.527 0.002 0.000 0.342 139 F C -0.281 175.679 175.800 0.266 0.000 1.066 139 F CA -1.413 56.606 58.000 0.032 0.000 1.002 139 F CB 1.356 40.221 39.000 -0.225 0.000 1.319 139 F HN 0.060 nan 8.300 nan 0.000 0.495 140 Y N 1.109 121.655 120.300 0.410 0.000 2.465 140 Y HA 0.381 4.932 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 -1.925 56.421 58.100 0.411 0.000 1.082 140 Y CB 2.088 40.660 38.460 0.186 0.000 1.334 140 Y HN 0.560 nan 8.280 nan 0.000 0.449 141 P HA 0.128 nan 4.420 nan 0.000 0.274 141 P C 0.154 177.414 177.300 -0.066 0.000 1.260 141 P CA -0.027 62.640 63.100 -0.721 0.000 0.793 141 P CB 1.113 32.505 31.700 -0.513 0.000 1.048 142 R N 0.239 120.586 120.500 -0.254 0.000 2.105 142 R HA -0.104 4.237 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 1.085 57.046 56.100 -0.231 0.000 0.967 142 R CB -0.222 29.589 30.300 -0.815 0.000 0.861 142 R HN 0.541 nan 8.270 nan 0.000 0.442 143 E N 0.941 121.124 120.200 -0.029 0.000 2.366 143 E HA 0.268 4.620 4.350 0.002 0.000 0.266 143 E C -0.951 175.641 176.600 -0.014 0.000 1.015 143 E CA 0.291 56.672 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 3.041 125.844 122.820 -0.028 0.000 2.594 144 A HA 0.584 4.905 4.320 0.002 0.000 0.295 144 A C -1.050 176.477 177.584 -0.094 0.000 1.071 144 A CA -0.954 51.019 52.037 -0.107 0.000 0.685 144 A CB 1.752 20.523 19.000 -0.381 0.000 1.285 144 A HN 0.592 nan 8.150 nan 0.000 0.405 145 K N 1.307 121.643 120.400 -0.106 0.000 2.471 145 K HA 0.674 4.995 4.320 0.002 0.000 0.252 145 K C -1.898 174.634 176.600 -0.114 0.000 0.938 145 K CA -0.427 55.810 56.287 -0.084 0.000 0.796 145 K CB 2.015 34.476 32.500 -0.065 0.000 1.161 145 K HN 0.473 nan 8.250 nan 0.000 0.425 146 V N 3.764 123.612 119.914 -0.110 0.000 2.417 146 V HA 0.331 4.452 4.120 0.002 0.000 0.291 146 V C -0.881 175.122 176.094 -0.152 0.000 1.024 146 V CA -0.613 61.579 62.300 -0.179 0.000 0.861 146 V CB 1.450 33.159 31.823 -0.190 0.000 0.985 146 V HN 0.813 nan 8.190 nan 0.000 0.436 147 Q N 3.929 123.607 119.800 -0.202 0.000 2.309 147 Q HA 0.421 4.762 4.340 0.002 0.000 0.270 147 Q C -1.642 174.282 176.000 -0.127 0.000 1.023 147 Q CA -0.276 55.466 55.803 -0.102 0.000 0.758 147 Q CB 1.245 29.946 28.738 -0.062 0.000 1.247 147 Q HN 0.643 nan 8.270 nan 0.000 0.455 148 W N 3.607 124.905 121.300 -0.004 0.000 2.315 148 W HA 0.505 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 -0.375 56.968 57.345 -0.004 0.000 1.201 148 W CB 1.151 30.626 29.460 0.025 0.000 1.184 148 W HN 0.333 nan 8.180 nan 0.000 0.544 149 K N 2.250 122.777 120.400 0.211 0.000 2.443 149 K HA 0.594 4.915 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 55.281 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 2.780 122.572 119.914 -0.203 0.000 2.407 150 V HA 0.112 4.233 4.120 0.002 0.000 0.291 150 V C -0.374 175.496 176.094 -0.374 0.000 1.018 150 V CA -0.722 61.300 62.300 -0.464 0.000 0.842 150 V CB 1.390 32.855 31.823 -0.596 0.000 0.996 150 V HN 0.857 nan 8.190 nan 0.000 0.426 151 D N 4.590 124.795 120.400 -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 -3.141 115.483 118.700 -0.126 0.000 2.900 152 N HA -0.237 4.504 4.740 0.002 0.000 0.240 152 N C 0.213 175.675 175.510 -0.080 0.000 0.953 152 N CA 1.407 54.406 53.050 -0.086 0.000 0.950 152 N CB -1.215 37.235 38.487 -0.062 0.000 1.102 152 N HN 0.579 nan 8.380 nan 0.000 0.593 153 A N 0.657 123.411 122.820 -0.110 0.000 2.328 153 A HA 0.537 4.858 4.320 0.002 0.000 0.284 153 A C 0.429 177.973 177.584 -0.066 0.000 1.160 153 A CA -0.387 51.597 52.037 -0.090 0.000 0.818 153 A CB 0.603 19.530 19.000 -0.121 0.000 1.087 153 A HN 0.234 nan 8.150 nan 0.000 0.504 154 L N 2.361 123.564 121.223 -0.034 0.000 2.410 154 L HA 0.170 4.511 4.340 0.002 0.000 0.273 154 L C 0.175 177.050 176.870 0.009 0.000 1.144 154 L CA 0.558 55.395 54.840 -0.004 0.000 0.863 154 L CB 0.501 42.559 42.059 -0.002 0.000 1.140 154 L HN 0.663 nan 8.230 nan 0.000 0.463 155 Q N 2.994 122.826 119.800 0.053 0.000 2.230 155 Q HA 0.515 4.856 4.340 0.002 0.000 0.248 155 Q C -0.659 175.382 176.000 0.068 0.000 0.915 155 Q CA -0.219 55.617 55.803 0.055 0.000 0.900 155 Q CB 1.774 30.568 28.738 0.092 0.000 1.229 155 Q HN 0.652 nan 8.270 nan 0.000 0.439 156 S N -0.877 114.849 115.700 0.042 0.000 2.543 156 S HA 0.544 5.015 4.470 0.002 0.000 0.271 156 S C 0.226 174.845 174.600 0.032 0.000 1.148 156 S CA 0.422 58.649 58.200 0.046 0.000 0.914 156 S CB 0.980 64.200 63.200 0.032 0.000 1.096 156 S HN 0.887 nan 8.310 nan 0.000 0.471 157 G N 3.840 112.663 108.800 0.039 0.000 2.184 157 G HA2 -0.271 3.691 3.960 0.002 0.000 0.264 157 G HA3 -0.271 3.691 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 0.028 0.000 0.642 157 G HN 1.238 nan 8.290 nan 0.000 0.536 158 N N -0.808 117.898 118.700 0.010 0.000 2.291 158 N HA 0.393 5.134 4.740 0.002 0.000 0.244 158 N C 0.258 175.738 175.510 -0.050 0.000 1.216 158 N CA 0.238 53.276 53.050 -0.020 0.000 0.879 158 N CB 0.842 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 -0.277 115.426 115.700 0.005 0.000 2.595 159 S HA 0.478 4.949 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 -0.650 57.570 58.200 0.033 0.000 0.873 159 S CB 2.703 65.987 63.200 0.141 0.000 1.108 159 S HN 0.191 nan 8.310 nan 0.000 0.477 160 Q N 0.332 120.198 119.800 0.111 0.000 2.379 160 Q HA 0.505 4.846 4.340 0.002 0.000 0.278 160 Q C -1.544 174.540 176.000 0.140 0.000 1.068 160 Q CA -0.655 55.211 55.803 0.105 0.000 0.816 160 Q CB 2.735 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 -0.128 120.147 120.200 0.125 0.000 2.393 161 E HA 0.764 5.115 4.350 0.002 0.000 0.273 161 E C -1.302 175.363 176.600 0.108 0.000 0.918 161 E CA -0.844 55.637 56.400 0.135 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 0.414 116.183 115.700 0.115 0.000 2.564 162 S HA 0.678 5.150 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 -0.765 57.496 58.200 0.101 0.000 0.869 162 S CB 1.663 64.914 63.200 0.084 0.000 1.105 162 S HN 0.408 nan 8.310 nan 0.000 0.472 163 V N 2.256 122.241 119.914 0.117 0.000 2.604 163 V HA 0.634 4.755 4.120 0.002 0.000 0.305 163 V C 0.704 176.878 176.094 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 33.703 31.823 0.122 0.000 0.995 163 V HN 1.174 nan 8.190 nan 0.000 0.429 164 T N 1.128 115.768 114.554 0.143 0.000 2.766 164 T HA 0.370 4.721 4.350 0.002 0.000 0.295 164 T C 0.040 174.847 174.700 0.178 0.000 1.024 164 T CA -0.578 61.594 62.100 0.119 0.000 1.018 164 T CB 0.796 69.708 68.868 0.073 0.000 1.002 164 T HN 0.674 nan 8.240 nan 0.000 0.532 165 E N 0.405 120.678 120.200 0.122 0.000 2.374 165 E HA 0.085 4.436 4.350 0.002 0.000 0.260 165 E C 0.195 176.816 176.600 0.035 0.000 1.101 165 E CA -0.490 55.998 56.400 0.146 0.000 0.907 165 E CB 0.582 30.331 29.700 0.082 0.000 1.014 165 E HN 0.634 nan 8.360 nan 0.000 0.427 166 Q N 1.988 121.761 119.800 -0.044 0.000 2.283 166 Q HA -0.136 4.205 4.340 0.002 0.000 0.301 166 Q C -0.340 175.473 176.000 -0.312 0.000 1.063 166 Q CA 0.332 55.810 55.803 -0.542 0.000 0.952 166 Q CB 0.465 28.951 28.738 -0.421 0.000 1.166 166 Q HN 0.395 nan 8.270 nan 0.000 0.381 167 D N 1.872 122.066 120.400 -0.343 0.000 2.390 167 D HA -0.044 4.597 4.640 0.002 0.000 0.249 167 D C 0.680 176.872 176.300 -0.180 0.000 1.144 167 D CA 0.373 54.252 54.000 -0.202 0.000 0.880 167 D CB 0.994 41.686 40.800 -0.180 0.000 1.182 167 D HN 0.735 nan 8.370 nan 0.000 0.451 168 S N 3.388 119.013 115.700 -0.125 0.000 2.474 168 S HA -0.155 4.316 4.470 0.002 0.000 0.235 168 S C 1.523 176.057 174.600 -0.111 0.000 0.997 168 S CA 0.748 58.880 58.200 -0.112 0.000 0.949 168 S CB 0.211 63.368 63.200 -0.071 0.000 0.766 168 S HN 0.588 nan 8.310 nan 0.000 0.517 169 K N 0.620 120.957 120.400 -0.105 0.000 2.240 169 K HA 0.137 4.459 4.320 0.002 0.000 0.202 169 K C 1.119 177.652 176.600 -0.111 0.000 1.053 169 K CA 0.845 57.077 56.287 -0.092 0.000 0.973 169 K CB 0.055 32.515 32.500 -0.068 0.000 0.924 169 K HN 0.185 nan 8.250 nan 0.000 0.477 170 D N 0.184 120.510 120.400 -0.124 0.000 2.137 170 D HA 0.013 4.654 4.640 0.002 0.000 0.202 170 D C 0.168 176.353 176.300 -0.191 0.000 0.970 170 D CA 1.190 55.109 54.000 -0.135 0.000 0.837 170 D CB 0.297 41.021 40.800 -0.128 0.000 0.981 170 D HN 0.102 nan 8.370 nan 0.000 0.475 171 S N -1.505 114.051 115.700 -0.239 0.000 3.361 171 S HA -0.172 4.299 4.470 0.002 0.000 0.288 171 S C 0.505 174.909 174.600 -0.327 0.000 1.269 171 S CA 0.913 58.923 58.200 -0.317 0.000 0.976 171 S CB -2.205 60.780 63.200 -0.359 0.000 1.162 171 S HN 0.573 nan 8.310 nan 0.000 0.643 172 T N -1.179 113.198 114.554 -0.294 0.000 2.923 172 T HA 0.779 5.130 4.350 0.002 0.000 0.281 172 T C -0.333 174.047 174.700 -0.533 0.000 0.995 172 T CA -0.581 61.373 62.100 -0.243 0.000 0.985 172 T CB 1.187 69.978 68.868 -0.129 0.000 1.114 172 T HN 0.179 nan 8.240 nan 0.000 0.548 173 Y N -0.840 119.215 120.300 -0.408 0.000 2.598 173 Y HA 0.669 5.220 4.550 0.002 0.000 0.340 173 Y C 0.435 175.898 175.900 -0.728 0.000 1.038 173 Y CA -0.915 56.863 58.100 -0.536 0.000 1.100 173 Y CB 2.622 40.697 38.460 -0.642 0.000 1.281 173 Y HN 0.756 nan 8.280 nan 0.000 0.488 174 S N 1.556 117.166 115.700 -0.150 0.000 2.570 174 S HA 0.705 5.176 4.470 0.002 0.000 0.286 174 S C -1.778 172.997 174.600 0.291 0.000 1.099 174 S CA -0.772 57.487 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 1.704 123.200 121.223 0.455 0.000 2.436 175 L HA 0.755 5.096 4.340 0.002 0.000 0.268 175 L C -0.875 176.145 176.870 0.249 0.000 0.974 175 L CA -0.150 54.897 54.840 0.345 0.000 0.826 175 L CB 2.027 44.325 42.059 0.398 0.000 1.291 175 L HN 0.653 nan 8.230 nan 0.000 0.406 176 S N 2.571 118.394 115.700 0.204 0.000 2.449 176 S HA 0.624 5.095 4.470 0.002 0.000 0.310 176 S C -0.901 173.823 174.600 0.207 0.000 1.096 176 S CA -0.382 57.940 58.200 0.203 0.000 1.095 176 S CB 1.373 64.674 63.200 0.168 0.000 1.007 176 S HN 0.671 nan 8.310 nan 0.000 0.474 177 S N 3.635 119.492 115.700 0.261 0.000 2.519 177 S HA 0.620 5.092 4.470 0.002 0.000 0.309 177 S C -0.785 174.101 174.600 0.477 0.000 1.100 177 S CA -0.443 57.960 58.200 0.338 0.000 1.059 177 S CB 1.138 64.546 63.200 0.347 0.000 1.008 177 S HN 0.686 nan 8.310 nan 0.000 0.478 178 T N 5.437 120.182 114.554 0.319 0.000 2.758 178 T HA 0.419 4.770 4.350 0.002 0.000 0.285 178 T C -0.580 174.103 174.700 -0.029 0.000 0.981 178 T CA -0.365 61.841 62.100 0.177 0.000 0.965 178 T CB 0.804 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 4.377 125.353 121.223 -0.412 0.000 2.275 179 L HA 0.575 4.916 4.340 0.002 0.000 0.288 179 L C -0.229 176.425 176.870 -0.360 0.000 1.046 179 L CA 0.281 54.689 54.840 -0.721 0.000 0.805 179 L CB 0.950 42.036 42.059 -1.621 0.000 1.193 179 L HN 0.551 nan 8.230 nan 0.000 0.426 180 T N 6.608 121.032 114.554 -0.217 0.000 2.792 180 T HA 0.707 5.058 4.350 0.002 0.000 0.280 180 T C -0.496 174.156 174.700 -0.081 0.000 0.990 180 T CA -0.372 61.648 62.100 -0.132 0.000 0.960 180 T CB 0.956 69.775 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 2.314 44.445 42.059 0.120 0.000 1.405 181 L HN 0.716 nan 8.230 nan 0.000 0.410 182 S N -0.340 115.391 115.700 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 0.086 0.000 1.346 182 S CA -0.307 57.921 58.200 0.047 0.000 1.018 182 S CB 1.200 64.430 63.200 0.050 0.000 0.899 182 S HN 0.796 nan 8.310 nan 0.000 0.542 183 K N 1.262 121.700 120.400 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 -0.938 31.601 32.500 0.065 0.000 0.713 183 K HN 0.776 nan 8.250 nan 0.000 0.442 184 A N 1.803 124.678 122.820 0.091 0.000 1.859 184 A HA -0.237 4.084 4.320 0.002 0.000 0.217 184 A C 1.813 179.444 177.584 0.078 0.000 1.198 184 A CA 2.212 54.290 52.037 0.068 0.000 0.629 184 A CB -0.859 18.166 19.000 0.042 0.000 0.830 184 A HN 0.442 nan 8.150 nan 0.000 0.446 185 D N -1.894 118.576 120.400 0.117 0.000 2.123 185 D HA -0.159 4.482 4.640 0.002 0.000 0.196 185 D C 1.684 178.139 176.300 0.257 0.000 0.992 185 D CA 1.535 55.633 54.000 0.163 0.000 0.833 185 D CB -0.487 40.442 40.800 0.214 0.000 0.954 185 D HN 0.557 nan 8.370 nan 0.000 0.455 186 Y N 2.207 122.602 120.300 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 1.608 59.834 58.100 0.209 0.000 1.148 186 Y CB -0.130 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 0.289 120.501 120.200 0.020 0.000 2.338 187 E HA -0.160 4.191 4.350 0.002 0.000 0.197 187 E C 1.515 178.016 176.600 -0.166 0.000 1.007 187 E CA 1.035 57.370 56.400 -0.108 0.000 0.849 187 E CB -0.239 29.452 29.700 -0.015 0.000 0.774 187 E HN 0.583 nan 8.360 nan 0.000 0.506 188 K N 0.338 120.581 120.400 -0.260 0.000 2.505 188 K HA 0.065 4.386 4.320 0.002 0.000 0.192 188 K C -0.036 176.108 176.600 -0.760 0.000 1.025 188 K CA 0.244 56.239 56.287 -0.488 0.000 1.086 188 K CB 0.155 32.318 32.500 -0.562 0.000 0.840 188 K HN 0.220 nan 8.250 nan 0.000 0.514 189 H N -1.257 117.793 119.070 -0.032 0.000 2.977 189 H HA 0.156 4.713 4.556 0.002 0.000 0.350 189 H C 0.446 175.748 175.328 -0.044 0.000 1.238 189 H CA -0.969 55.034 56.048 -0.075 0.000 1.124 189 H CB 1.571 31.228 29.762 -0.175 0.000 1.866 189 H HN -0.153 nan 8.280 nan 0.000 0.550 190 K N -0.271 120.153 120.400 0.040 0.000 2.362 190 K HA 0.281 4.603 4.320 0.002 0.000 0.203 190 K C -0.459 176.151 176.600 0.016 0.000 1.198 190 K CA 0.146 56.462 56.287 0.049 0.000 0.908 190 K CB 0.578 33.091 32.500 0.021 0.000 1.236 190 K HN 0.142 nan 8.250 nan 0.000 0.487 191 V N 3.346 123.178 119.914 -0.137 0.000 2.353 191 V HA 0.222 4.343 4.120 0.002 0.000 0.264 191 V C -1.209 174.644 176.094 -0.402 0.000 1.049 191 V CA -0.482 61.707 62.300 -0.186 0.000 0.896 191 V CB -0.387 31.361 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 0.520 5.070 4.550 0.002 0.000 0.340 192 Y C 0.636 176.398 175.900 -0.230 0.000 0.972 192 Y CA -0.546 57.334 58.100 -0.367 0.000 1.157 192 Y CB 1.187 39.228 38.460 -0.698 0.000 1.157 192 Y HN 0.641 nan 8.280 nan 0.000 0.495 193 E N 2.071 122.316 120.200 0.075 0.000 2.266 193 E HA 0.473 4.824 4.350 0.002 0.000 0.268 193 E C -1.431 175.185 176.600 0.028 0.000 0.879 193 E CA -0.998 55.431 56.400 0.048 0.000 0.762 193 E CB 2.370 32.051 29.700 -0.033 0.000 1.199 193 E HN 0.524 nan 8.360 nan 0.000 0.422 194 c N 2.978 121.463 118.600 -0.190 0.000 2.291 194 c HA 0.303 4.874 4.570 0.002 0.000 0.322 194 c C -0.162 173.728 174.090 -0.334 0.000 1.205 194 c CA -0.351 55.643 56.329 -0.558 0.000 1.495 194 c CB -0.383 41.693 42.510 -0.725 0.000 2.127 194 c HN 0.804 nan 8.230 nan 0.000 0.452 195 E N 4.207 124.232 120.200 -0.293 0.000 2.174 195 E HA 0.572 4.923 4.350 0.002 0.000 0.282 195 E C -1.193 175.284 176.600 -0.205 0.000 0.992 195 E CA -0.262 56.022 56.400 -0.195 0.000 0.803 195 E CB 1.390 31.011 29.700 -0.133 0.000 1.090 195 E HN 0.644 nan 8.360 nan 0.000 0.396 196 V N 4.004 123.814 119.914 -0.173 0.000 2.487 196 V HA 0.312 4.434 4.120 0.002 0.000 0.298 196 V C -0.256 175.767 176.094 -0.118 0.000 1.028 196 V CA -0.668 61.531 62.300 -0.168 0.000 0.860 196 V CB 2.021 33.727 31.823 -0.196 0.000 0.991 196 V HN 0.710 nan 8.190 nan 0.000 0.427 197 T N 4.736 119.229 114.554 -0.101 0.000 2.823 197 T HA 0.624 4.975 4.350 0.002 0.000 0.279 197 T C -0.870 173.816 174.700 -0.024 0.000 0.998 197 T CA -0.339 61.725 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 1.386 120.385 119.070 -0.119 0.000 3.068 198 H HA 0.192 4.749 4.556 0.002 0.000 0.342 198 H C 0.432 175.726 175.328 -0.057 0.000 1.284 198 H CA -0.444 55.535 56.048 -0.115 0.000 1.181 198 H CB 1.946 31.607 29.762 -0.168 0.000 1.898 198 H HN 0.680 nan 8.280 nan 0.000 0.540 199 Q N 2.156 121.629 119.800 -0.545 0.000 2.135 199 Q HA -0.070 4.271 4.340 0.002 0.000 0.204 199 Q C 1.367 177.409 176.000 0.069 0.000 0.981 199 Q CA 1.974 57.647 55.803 -0.216 0.000 0.856 199 Q CB -0.248 28.318 28.738 -0.287 0.000 0.902 199 Q HN 0.790 nan 8.270 nan 0.000 0.425 200 G N 0.018 109.065 108.800 0.412 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 0.156 175.150 174.900 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 0.862 122.166 121.223 0.135 0.000 2.305 201 L HA 0.250 4.591 4.340 0.002 0.000 0.284 201 L C 1.831 178.717 176.870 0.027 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 2.599 118.307 115.700 0.014 0.000 2.372 202 S HA -0.135 4.336 4.470 0.002 0.000 0.227 202 S C 0.789 175.386 174.600 -0.005 0.000 1.044 202 S CA 1.641 59.844 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 -0.420 115.272 115.700 -0.013 0.000 2.638 203 S HA 0.724 5.195 4.470 0.002 0.000 0.274 203 S C -3.361 171.222 174.600 -0.030 0.000 1.157 203 S CA -1.641 56.547 58.200 -0.021 0.000 0.826 203 S CB 0.989 64.176 63.200 -0.022 0.000 1.139 203 S HN 0.165 nan 8.310 nan 0.000 0.474 204 P HA 0.238 nan 4.420 nan 0.000 0.265 204 P C -0.850 176.412 177.300 -0.063 0.000 1.193 204 P CA -0.259 62.808 63.100 -0.054 0.000 0.765 204 P CB 0.458 32.124 31.700 -0.057 0.000 0.823 205 V N 3.812 123.677 119.914 -0.082 0.000 2.547 205 V HA 0.500 4.621 4.120 0.002 0.000 0.299 205 V C -0.489 175.540 176.094 -0.109 0.000 1.040 205 V CA 0.001 62.246 62.300 -0.092 0.000 0.913 205 V CB 1.782 33.541 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 4.934 4.350 0.002 0.000 0.282 206 T C -0.980 173.666 174.700 -0.091 0.000 0.993 206 T CA -0.716 61.324 62.100 -0.100 0.000 0.967 206 T CB 1.236 70.057 68.868 -0.078 0.000 0.960 206 T HN 0.626 nan 8.240 nan 0.000 0.441 207 K N 2.491 122.832 120.400 -0.098 0.000 2.292 207 K HA 0.791 5.112 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 1.849 34.291 32.500 -0.096 0.000 1.120 207 K HN 0.813 nan 8.250 nan 0.000 0.428 208 S N 0.907 116.648 115.700 0.068 0.000 2.656 208 S HA 0.843 5.314 4.470 0.002 0.000 0.273 208 S C -0.979 173.770 174.600 0.247 0.000 1.168 208 S CA -0.984 57.285 58.200 0.116 0.000 0.817 208 S CB 1.187 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 -1.003 119.035 119.950 0.146 0.000 2.668 209 F HA 0.810 5.338 4.527 0.001 0.000 0.309 209 F C -1.531 174.375 175.800 0.177 0.000 1.117 209 F CA -1.087 56.998 58.000 0.141 0.000 0.951 209 F CB 0.850 39.938 39.000 0.146 0.000 1.323 209 F HN 0.525 nan 8.300 nan 0.000 0.451 210 N N 1.440 120.338 118.700 0.329 0.000 2.419 210 N HA 0.336 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 -0.869 52.312 53.050 0.219 0.000 0.923 210 N CB 1.503 40.072 38.487 0.137 0.000 1.140 210 N HN 0.713 nan 8.380 nan 0.000 0.488 211 R N 1.597 122.294 120.500 0.328 0.000 2.623 211 R HA 0.177 4.518 4.340 0.002 0.000 0.271 211 R C 0.889 177.284 176.300 0.159 0.000 1.043 211 R CA 1.117 57.390 56.100 0.288 0.000 1.083 211 R CB -0.045 30.259 30.300 0.007 0.000 0.974 211 R HN 0.811 nan 8.270 nan 0.000 0.436 212 G N 2.438 111.327 108.800 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 0.128 175.080 174.900 0.087 0.000 0.976 212 G CA 0.739 45.894 45.100 0.092 0.000 0.636 212 G HN 0.738 nan 8.290 nan 0.000 0.542 213 E N 0.147 120.415 120.200 0.113 0.000 2.415 213 E HA 0.431 4.783 4.350 0.002 0.000 0.263 213 E C 0.470 177.115 176.600 0.075 0.000 0.995 213 E CA 0.201 56.656 56.400 0.091 0.000 0.915 213 E CB 0.170 29.938 29.700 0.112 0.000 0.951 213 E HN 0.397 nan 8.360 nan 0.000 0.449 214 C N 0.000 119.333 119.300 0.055 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.044 59.018 0.043 0.000 1.963 214 C CB 0.000 27.762 27.740 0.036 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568