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 2bn0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGAIKVGAW GGNGGSAFDM GPAYRIISVK IFSGDVVDGV DVTFTYYGKT DATA SEQUENCE ETRHYGGSGG TPHEIVLQEG EYLVGMAGEV ANYHGAVVLG KLGFSTNKKA DATA SEQUENCE YGPFGNTGGT PFSLPIAAGK ISGFFGRGGK FLDAIGVYLE P 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 N N 2.025 120.753 118.700 0.047 0.000 3.188 2 N HA 0.405 5.147 4.740 0.003 0.000 0.279 2 N C 0.538 176.077 175.510 0.048 0.000 1.213 2 N CA 1.087 54.166 53.050 0.048 0.000 1.138 2 N CB 0.597 39.124 38.487 0.067 0.000 1.417 2 N HN 0.933 nan 8.380 nan 0.000 0.526 3 G N 0.089 108.906 108.800 0.028 0.000 2.143 3 G HA2 -0.263 3.699 3.960 0.003 0.000 0.248 3 G HA3 -0.263 3.699 3.960 0.003 0.000 0.248 3 G C 0.313 175.230 174.900 0.029 0.000 0.991 3 G CA 0.150 45.264 45.100 0.023 0.000 0.689 3 G HN 0.714 nan 8.290 nan 0.000 0.522 4 A N -0.075 122.766 122.820 0.034 0.000 2.351 4 A HA 0.715 5.037 4.320 0.003 0.000 0.257 4 A C 0.369 177.933 177.584 -0.033 0.000 1.087 4 A CA -0.065 52.002 52.037 0.049 0.000 0.798 4 A CB 0.433 19.503 19.000 0.116 0.000 1.033 4 A HN 0.677 nan 8.150 nan 0.000 0.488 5 I N 1.846 122.389 120.570 -0.046 0.000 2.437 5 I HA 0.244 4.416 4.170 0.003 0.000 0.279 5 I C -0.340 175.657 176.117 -0.200 0.000 1.028 5 I CA -0.103 61.140 61.300 -0.095 0.000 1.142 5 I CB 0.907 38.885 38.000 -0.036 0.000 1.266 5 I HN 0.630 nan 8.210 nan 0.000 0.461 6 K N 4.905 125.112 120.400 -0.321 0.000 2.347 6 K HA 0.462 4.784 4.320 0.003 0.000 0.262 6 K C -0.497 175.981 176.600 -0.205 0.000 1.052 6 K CA -0.378 55.639 56.287 -0.449 0.000 0.946 6 K CB 2.401 34.383 32.500 -0.864 0.000 1.220 6 K HN 0.288 nan 8.250 nan 0.000 0.450 7 V N 2.631 122.505 119.914 -0.066 0.000 2.472 7 V HA 0.773 4.895 4.120 0.003 0.000 0.290 7 V C 0.328 176.339 176.094 -0.139 0.000 1.037 7 V CA 0.764 63.021 62.300 -0.071 0.000 0.908 7 V CB 1.013 32.849 31.823 0.022 0.000 0.985 7 V HN 1.010 nan 8.190 nan 0.000 0.454 8 G N 4.166 112.654 108.800 -0.519 0.000 2.396 8 G HA2 0.506 4.468 3.960 0.003 0.000 0.254 8 G HA3 0.506 4.468 3.960 0.003 0.000 0.254 8 G C -0.001 174.463 174.900 -0.726 0.000 1.248 8 G CA -0.179 44.220 45.100 -1.167 0.000 1.033 8 G HN 2.370 nan 8.290 nan 0.000 0.502 9 A N -2.303 120.040 122.820 -0.795 0.000 4.917 9 A HA 0.166 4.488 4.320 0.003 0.000 0.151 9 A C -0.273 177.014 177.584 -0.496 0.000 1.184 9 A CA 0.691 52.426 52.037 -0.503 0.000 1.123 9 A CB -1.733 17.115 19.000 -0.253 0.000 0.701 9 A HN 1.887 nan 8.150 nan 0.000 0.536 10 W N 0.377 121.430 121.300 -0.411 0.000 2.322 10 W HA 0.516 5.178 4.660 0.003 0.000 0.307 10 W C 0.806 177.154 176.519 -0.286 0.000 1.220 10 W CA 1.420 58.478 57.345 -0.477 0.000 1.210 10 W CB 1.413 30.190 29.460 -1.138 0.000 1.223 10 W HN 1.628 nan 8.180 nan 0.000 0.511 11 G N 1.581 110.407 108.800 0.042 0.000 2.291 11 G HA2 0.240 4.202 3.960 0.003 0.000 0.249 11 G HA3 0.240 4.202 3.960 0.003 0.000 0.249 11 G C -0.644 174.284 174.900 0.047 0.000 1.340 11 G CA -0.457 44.684 45.100 0.069 0.000 1.017 11 G HN 0.654 nan 8.290 nan 0.000 0.470 12 G N -1.108 107.727 108.800 0.059 0.000 2.521 12 G HA2 0.503 4.465 3.960 0.003 0.000 0.323 12 G HA3 0.503 4.465 3.960 0.003 0.000 0.323 12 G C 0.394 175.318 174.900 0.039 0.000 1.211 12 G CA -0.052 45.080 45.100 0.053 0.000 0.979 12 G HN 0.531 nan 8.290 nan 0.000 0.490 13 N N -0.111 118.610 118.700 0.036 0.000 2.398 13 N HA 0.027 4.769 4.740 0.003 0.000 0.188 13 N C 1.407 176.945 175.510 0.046 0.000 1.122 13 N CA 0.328 53.395 53.050 0.029 0.000 0.866 13 N CB 0.603 39.101 38.487 0.019 0.000 0.970 13 N HN 0.522 nan 8.380 nan 0.000 0.462 14 G N -0.215 108.625 108.800 0.066 0.000 2.525 14 G HA2 0.419 4.381 3.960 0.003 0.000 0.276 14 G HA3 0.419 4.381 3.960 0.003 0.000 0.276 14 G C 0.646 175.601 174.900 0.092 0.000 1.388 14 G CA 0.317 45.466 45.100 0.080 0.000 1.050 14 G HN 0.343 nan 8.290 nan 0.000 0.520 15 G N -1.656 107.205 108.800 0.101 0.000 2.697 15 G HA2 0.078 4.040 3.960 0.003 0.000 0.240 15 G HA3 0.078 4.040 3.960 0.003 0.000 0.240 15 G C -0.043 174.919 174.900 0.103 0.000 1.346 15 G CA 0.181 45.348 45.100 0.112 0.000 0.887 15 G HN 1.481 nan 8.290 nan 0.000 0.569 16 S N -0.154 115.623 115.700 0.128 0.000 2.500 16 S HA 0.766 5.238 4.470 0.003 0.000 0.301 16 S C 0.626 175.327 174.600 0.170 0.000 1.092 16 S CA 0.261 58.536 58.200 0.124 0.000 1.030 16 S CB 1.666 64.934 63.200 0.114 0.000 1.031 16 S HN 1.960 nan 8.310 nan 0.000 0.483 17 A N 2.566 125.457 122.820 0.119 0.000 2.531 17 A HA 0.504 4.826 4.320 0.003 0.000 0.236 17 A C -0.271 177.432 177.584 0.198 0.000 1.062 17 A CA 0.233 52.326 52.037 0.093 0.000 0.760 17 A CB -0.589 18.436 19.000 0.042 0.000 0.995 17 A HN 0.843 nan 8.150 nan 0.000 0.501 18 F N 0.297 120.305 119.950 0.097 0.000 2.578 18 F HA 0.766 5.295 4.527 0.003 0.000 0.311 18 F C -1.036 174.801 175.800 0.063 0.000 1.094 18 F CA -1.569 56.487 58.000 0.095 0.000 0.923 18 F CB 1.961 41.032 39.000 0.119 0.000 1.230 18 F HN 0.398 nan 8.300 nan 0.000 0.450 19 D N 4.874 125.434 120.400 0.267 0.000 2.602 19 D HA 0.160 4.802 4.640 0.003 0.000 0.245 19 D C -0.042 176.376 176.300 0.196 0.000 1.325 19 D CA -0.261 53.848 54.000 0.182 0.000 0.952 19 D CB 2.044 42.908 40.800 0.107 0.000 1.317 19 D HN 0.930 nan 8.370 nan 0.000 0.577 20 M N 2.298 121.992 119.600 0.156 0.000 2.349 20 M HA 0.150 4.632 4.480 0.003 0.000 0.266 20 M C 0.770 176.940 176.300 -0.216 0.000 1.076 20 M CA 1.378 56.729 55.300 0.085 0.000 1.126 20 M CB -0.028 32.622 32.600 0.083 0.000 1.392 20 M HN 0.609 nan 8.290 nan 0.000 0.440 21 G N 1.580 110.164 108.800 -0.359 0.000 2.787 21 G HA2 -0.168 3.794 3.960 0.003 0.000 0.685 21 G HA3 -0.168 3.794 3.960 0.003 0.000 0.685 21 G C -2.956 171.265 174.900 -1.133 0.000 1.437 21 G CA -0.655 44.008 45.100 -0.728 0.000 0.872 21 G HN 0.308 nan 8.290 nan 0.000 0.566 22 P HA 0.501 nan 4.420 nan 0.000 0.272 22 P C 0.154 177.211 177.300 -0.405 0.000 1.223 22 P CA 0.684 63.357 63.100 -0.712 0.000 0.784 22 P CB 1.241 32.755 31.700 -0.309 0.000 0.923 23 A N 1.847 124.517 122.820 -0.251 0.000 2.288 23 A HA 0.359 4.681 4.320 0.003 0.000 0.328 23 A C 0.242 177.967 177.584 0.235 0.000 1.123 23 A CA -0.502 51.517 52.037 -0.030 0.000 0.861 23 A CB 0.340 19.235 19.000 -0.175 0.000 1.272 23 A HN 0.613 nan 8.150 nan 0.000 0.490 24 Y N -0.331 120.136 120.300 0.277 0.000 2.476 24 Y HA 0.359 4.912 4.550 0.004 0.000 0.283 24 Y C 0.555 176.569 175.900 0.190 0.000 1.109 24 Y CA 0.764 59.001 58.100 0.229 0.000 1.246 24 Y CB 0.468 39.074 38.460 0.243 0.000 1.068 24 Y HN 0.474 nan 8.280 nan 0.000 0.552 25 R N 1.007 121.626 120.500 0.199 0.000 3.008 25 R HA 0.250 4.592 4.340 0.003 0.000 0.284 25 R C -1.943 174.475 176.300 0.196 0.000 1.187 25 R CA -0.433 55.729 56.100 0.104 0.000 1.139 25 R CB 0.133 30.474 30.300 0.068 0.000 1.273 25 R HN 0.230 nan 8.270 nan 0.000 0.410 26 I N 6.166 126.821 120.570 0.142 0.000 2.436 26 I HA 0.092 4.264 4.170 0.003 0.000 0.289 26 I C 1.783 177.965 176.117 0.108 0.000 1.083 26 I CA 0.030 61.429 61.300 0.165 0.000 1.372 26 I CB 0.874 38.941 38.000 0.111 0.000 1.408 26 I HN 0.580 nan 8.210 nan 0.000 0.516 27 I N 4.265 124.913 120.570 0.129 0.000 2.277 27 I HA -0.085 4.087 4.170 0.003 0.000 0.243 27 I C 0.826 176.954 176.117 0.018 0.000 1.094 27 I CA 0.801 62.136 61.300 0.059 0.000 1.393 27 I CB -0.106 37.929 38.000 0.059 0.000 1.078 27 I HN 0.684 nan 8.210 nan 0.000 0.417 28 S N -0.702 115.014 115.700 0.028 0.000 2.537 28 S HA 0.659 5.131 4.470 0.003 0.000 0.271 28 S C -0.981 173.600 174.600 -0.031 0.000 1.148 28 S CA -0.847 57.338 58.200 -0.026 0.000 0.868 28 S CB 2.259 65.439 63.200 -0.033 0.000 1.115 28 S HN -0.154 nan 8.310 nan 0.000 0.461 29 V N 1.744 121.590 119.914 -0.112 0.000 2.588 29 V HA 0.638 4.760 4.120 0.003 0.000 0.304 29 V C -0.510 175.483 176.094 -0.168 0.000 1.042 29 V CA -0.576 61.628 62.300 -0.161 0.000 0.877 29 V CB 1.923 33.555 31.823 -0.319 0.000 0.996 29 V HN 0.953 nan 8.190 nan 0.000 0.425 30 K N 4.127 124.455 120.400 -0.120 0.000 2.502 30 K HA 0.638 4.960 4.320 0.003 0.000 0.254 30 K C -1.558 174.982 176.600 -0.099 0.000 0.947 30 K CA -0.660 55.537 56.287 -0.150 0.000 0.834 30 K CB 1.384 33.824 32.500 -0.099 0.000 1.112 30 K HN 0.540 nan 8.250 nan 0.000 0.427 31 I N 4.582 125.049 120.570 -0.171 0.000 2.315 31 I HA 0.257 4.429 4.170 0.003 0.000 0.291 31 I C -0.570 175.462 176.117 -0.142 0.000 1.006 31 I CA -0.258 61.034 61.300 -0.014 0.000 1.265 31 I CB 0.506 38.596 38.000 0.150 0.000 1.387 31 I HN 0.380 nan 8.210 nan 0.000 0.475 32 F N 5.263 125.232 119.950 0.031 0.000 2.350 32 F HA 0.444 4.974 4.527 0.004 0.000 0.365 32 F C 0.735 176.594 175.800 0.098 0.000 1.122 32 F CA -0.288 57.734 58.000 0.038 0.000 1.139 32 F CB 0.730 39.739 39.000 0.016 0.000 1.220 32 F HN 0.479 nan 8.300 nan 0.000 0.499 33 S N 0.929 116.769 115.700 0.232 0.000 2.607 33 S HA 0.971 5.443 4.470 0.003 0.000 0.303 33 S C 0.046 174.752 174.600 0.176 0.000 1.086 33 S CA -0.329 57.993 58.200 0.204 0.000 0.995 33 S CB 2.163 65.484 63.200 0.202 0.000 1.084 33 S HN 0.675 nan 8.310 nan 0.000 0.507 34 G N 0.244 109.108 108.800 0.106 0.000 3.341 34 G HA2 0.304 4.266 3.960 0.003 0.000 0.186 34 G HA3 0.304 4.266 3.960 0.003 0.000 0.186 34 G C -0.318 174.592 174.900 0.016 0.000 1.430 34 G CA -0.236 44.915 45.100 0.085 0.000 0.961 34 G HN 0.576 nan 8.290 nan 0.000 0.767 35 D N 0.122 120.490 120.400 -0.053 0.000 2.183 35 D HA 0.066 4.708 4.640 0.003 0.000 0.203 35 D C 1.550 177.707 176.300 -0.239 0.000 0.969 35 D CA 1.606 55.555 54.000 -0.085 0.000 0.842 35 D CB 0.398 41.211 40.800 0.021 0.000 0.957 35 D HN 0.335 nan 8.370 nan 0.000 0.484 36 V N -2.717 116.951 119.914 -0.410 0.000 3.165 36 V HA 0.543 4.666 4.120 0.003 0.000 0.307 36 V C -0.085 175.917 176.094 -0.152 0.000 1.281 36 V CA -0.985 61.077 62.300 -0.396 0.000 1.056 36 V CB 1.664 33.000 31.823 -0.812 0.000 1.178 36 V HN -0.277 nan 8.190 nan 0.000 0.475 37 V N 1.830 121.704 119.914 -0.066 0.000 2.406 37 V HA 0.338 4.460 4.120 0.003 0.000 0.272 37 V C 0.640 176.838 176.094 0.173 0.000 1.043 37 V CA 0.080 62.434 62.300 0.091 0.000 0.915 37 V CB 0.489 32.387 31.823 0.125 0.000 0.988 37 V HN 0.950 nan 8.190 nan 0.000 0.466 38 D N 3.457 124.005 120.400 0.246 0.000 2.144 38 D HA 0.167 4.809 4.640 0.003 0.000 0.207 38 D C 0.814 177.231 176.300 0.196 0.000 0.970 38 D CA 1.484 55.668 54.000 0.307 0.000 0.853 38 D CB 0.748 41.709 40.800 0.268 0.000 1.007 38 D HN 0.704 nan 8.370 nan 0.000 0.469 39 G N -0.671 108.244 108.800 0.191 0.000 2.600 39 G HA2 0.462 4.424 3.960 0.003 0.000 0.293 39 G HA3 0.462 4.424 3.960 0.003 0.000 0.293 39 G C -1.835 173.179 174.900 0.190 0.000 1.408 39 G CA -0.452 44.719 45.100 0.119 0.000 0.782 39 G HN -0.019 nan 8.290 nan 0.000 0.482 40 V N 0.536 120.512 119.914 0.103 0.000 2.638 40 V HA 0.529 4.651 4.120 0.003 0.000 0.306 40 V C -1.392 174.717 176.094 0.025 0.000 1.052 40 V CA -0.813 61.541 62.300 0.089 0.000 0.885 40 V CB 1.993 33.795 31.823 -0.035 0.000 0.999 40 V HN 0.654 nan 8.190 nan 0.000 0.424 41 D N 2.745 123.179 120.400 0.057 0.000 2.256 41 D HA 0.634 5.276 4.640 0.003 0.000 0.240 41 D C -0.720 175.536 176.300 -0.073 0.000 1.062 41 D CA 0.001 53.956 54.000 -0.076 0.000 0.832 41 D CB 2.141 42.982 40.800 0.069 0.000 1.135 41 D HN 0.292 nan 8.370 nan 0.000 0.484 42 V N 2.314 122.184 119.914 -0.073 0.000 2.487 42 V HA 0.498 4.620 4.120 0.003 0.000 0.298 42 V C 0.121 176.321 176.094 0.177 0.000 1.028 42 V CA -0.615 61.746 62.300 0.101 0.000 0.860 42 V CB 2.062 34.048 31.823 0.273 0.000 0.991 42 V HN 0.476 nan 8.190 nan 0.000 0.427 43 T N 6.461 121.112 114.554 0.161 0.000 2.786 43 T HA 0.776 5.128 4.350 0.003 0.000 0.283 43 T C -0.663 174.167 174.700 0.217 0.000 0.992 43 T CA -0.174 61.973 62.100 0.078 0.000 0.954 43 T CB 0.480 69.340 68.868 -0.014 0.000 0.934 43 T HN 0.582 nan 8.240 nan 0.000 0.440 44 F N -0.334 119.641 119.950 0.042 0.000 2.715 44 F HA 0.831 5.360 4.527 0.003 0.000 0.318 44 F C -0.239 175.628 175.800 0.111 0.000 1.141 44 F CA -1.363 56.685 58.000 0.081 0.000 0.950 44 F CB 1.020 40.079 39.000 0.098 0.000 1.374 44 F HN 0.403 nan 8.300 nan 0.000 0.477 45 T N -0.740 114.014 114.554 0.332 0.000 2.797 45 T HA 0.608 4.960 4.350 0.003 0.000 0.279 45 T C -1.828 173.170 174.700 0.496 0.000 0.991 45 T CA -0.482 61.774 62.100 0.260 0.000 0.979 45 T CB 1.327 70.356 68.868 0.269 0.000 0.943 45 T HN 0.834 nan 8.240 nan 0.000 0.444 46 Y N 3.997 124.407 120.300 0.182 0.000 2.354 46 Y HA 0.414 4.965 4.550 0.003 0.000 0.330 46 Y C -0.860 175.124 175.900 0.140 0.000 1.011 46 Y CA -1.622 56.585 58.100 0.177 0.000 1.099 46 Y CB 0.740 39.296 38.460 0.160 0.000 1.179 46 Y HN 0.778 nan 8.280 nan 0.000 0.442 47 Y N 4.501 124.496 120.300 -0.508 0.000 3.305 47 Y HA -0.208 4.344 4.550 0.003 0.000 0.212 47 Y C 1.336 177.081 175.900 -0.257 0.000 1.248 47 Y CA 1.398 59.215 58.100 -0.471 0.000 1.359 47 Y CB -1.476 36.661 38.460 -0.539 0.000 1.407 47 Y HN 1.071 nan 8.280 nan 0.000 0.572 48 G N -1.732 107.023 108.800 -0.075 0.000 2.490 48 G HA2 -0.311 3.651 3.960 0.003 0.000 0.214 48 G HA3 -0.311 3.651 3.960 0.003 0.000 0.214 48 G C 0.363 175.261 174.900 -0.003 0.000 1.151 48 G CA 0.132 45.198 45.100 -0.057 0.000 0.684 48 G HN 0.328 nan 8.290 nan 0.000 0.518 49 K N 1.854 122.266 120.400 0.018 0.000 2.118 49 K HA 0.657 4.979 4.320 0.003 0.000 0.264 49 K C 0.191 176.784 176.600 -0.011 0.000 1.000 49 K CA 0.143 56.434 56.287 0.007 0.000 0.929 49 K CB 1.115 33.620 32.500 0.007 0.000 1.021 49 K HN 0.187 nan 8.250 nan 0.000 0.463 50 T N 3.059 117.585 114.554 -0.046 0.000 2.817 50 T HA 0.270 4.622 4.350 0.003 0.000 0.293 50 T C -0.330 174.242 174.700 -0.214 0.000 0.964 50 T CA -0.596 61.441 62.100 -0.105 0.000 1.085 50 T CB 0.467 69.296 68.868 -0.065 0.000 0.921 50 T HN 0.286 nan 8.240 nan 0.000 0.502 51 E N 1.722 121.646 120.200 -0.461 0.000 2.336 51 E HA 0.594 4.946 4.350 0.003 0.000 0.267 51 E C -0.753 175.471 176.600 -0.626 0.000 0.906 51 E CA -0.818 55.232 56.400 -0.583 0.000 0.781 51 E CB 2.289 31.504 29.700 -0.809 0.000 1.261 51 E HN 0.447 nan 8.360 nan 0.000 0.436 52 T N 1.574 115.904 114.554 -0.374 0.000 2.921 52 T HA 0.513 4.865 4.350 0.003 0.000 0.297 52 T C -0.554 173.987 174.700 -0.266 0.000 1.013 52 T CA -0.859 61.077 62.100 -0.275 0.000 0.990 52 T CB 1.410 70.141 68.868 -0.229 0.000 1.023 52 T HN 0.080 nan 8.240 nan 0.000 0.447 53 R N 1.671 121.991 120.500 -0.301 0.000 2.750 53 R HA 0.454 4.796 4.340 0.003 0.000 0.281 53 R C -0.882 174.863 176.300 -0.924 0.000 0.972 53 R CA -0.794 55.015 56.100 -0.485 0.000 0.912 53 R CB 1.314 31.430 30.300 -0.306 0.000 1.187 53 R HN 0.693 nan 8.270 nan 0.000 0.464 54 H N 2.791 121.438 119.070 -0.706 0.000 2.685 54 H HA 0.320 4.878 4.556 0.004 0.000 0.307 54 H C -0.654 174.227 175.328 -0.746 0.000 1.017 54 H CA -0.226 55.469 56.048 -0.588 0.000 1.237 54 H CB 1.001 30.548 29.762 -0.357 0.000 1.409 54 H HN 0.453 nan 8.280 nan 0.000 0.488 55 Y N 0.770 120.917 120.300 -0.256 0.000 2.446 55 Y HA 0.458 5.010 4.550 0.003 0.000 0.338 55 Y C 1.242 176.936 175.900 -0.344 0.000 1.055 55 Y CA -0.115 57.671 58.100 -0.524 0.000 1.101 55 Y CB 2.086 39.884 38.460 -1.104 0.000 1.221 55 Y HN 0.957 nan 8.280 nan 0.000 0.460 56 G N 0.718 109.447 108.800 -0.118 0.000 2.584 56 G HA2 0.027 3.989 3.960 0.003 0.000 0.229 56 G HA3 0.027 3.989 3.960 0.003 0.000 0.229 56 G C 0.052 174.919 174.900 -0.055 0.000 1.320 56 G CA -0.613 44.481 45.100 -0.011 0.000 0.891 56 G HN 1.094 nan 8.290 nan 0.000 0.573 57 G N -1.340 107.424 108.800 -0.061 0.000 2.547 57 G HA2 0.619 4.581 3.960 0.003 0.000 0.291 57 G HA3 0.619 4.581 3.960 0.003 0.000 0.291 57 G C 1.315 176.110 174.900 -0.175 0.000 1.211 57 G CA 1.068 46.079 45.100 -0.148 0.000 0.950 57 G HN 1.953 nan 8.290 nan 0.000 0.504 58 S N -0.847 114.732 115.700 -0.201 0.000 2.528 58 S HA 0.213 4.686 4.470 0.003 0.000 0.219 58 S C 1.443 175.924 174.600 -0.198 0.000 0.985 58 S CA 0.334 58.386 58.200 -0.246 0.000 0.914 58 S CB -0.012 63.061 63.200 -0.212 0.000 0.776 58 S HN 0.866 nan 8.310 nan 0.000 0.526 59 G N 0.971 109.711 108.800 -0.099 0.000 2.486 59 G HA2 0.487 4.449 3.960 0.003 0.000 0.272 59 G HA3 0.487 4.449 3.960 0.003 0.000 0.272 59 G C 0.621 175.590 174.900 0.116 0.000 1.426 59 G CA -0.127 44.982 45.100 0.015 0.000 1.058 59 G HN 1.339 nan 8.290 nan 0.000 0.531 60 G N -2.764 106.149 108.800 0.190 0.000 2.860 60 G HA2 0.151 4.113 3.960 0.003 0.000 0.553 60 G HA3 0.151 4.113 3.960 0.003 0.000 0.553 60 G C -0.219 174.859 174.900 0.297 0.000 1.439 60 G CA 0.029 45.279 45.100 0.251 0.000 0.879 60 G HN 1.174 nan 8.290 nan 0.000 0.545 61 T N 3.707 118.364 114.554 0.172 0.000 2.823 61 T HA 0.686 5.038 4.350 0.003 0.000 0.279 61 T C -2.132 172.317 174.700 -0.418 0.000 0.998 61 T CA -0.615 61.467 62.100 -0.030 0.000 0.994 61 T CB 2.337 71.148 68.868 -0.096 0.000 0.960 61 T HN 0.665 nan 8.240 nan 0.000 0.448 62 P HA 0.247 nan 4.420 nan 0.000 0.276 62 P C -1.172 175.493 177.300 -1.058 0.000 1.230 62 P CA -0.335 62.002 63.100 -1.272 0.000 0.776 62 P CB 0.423 31.441 31.700 -1.138 0.000 0.888 63 H N -0.361 118.267 119.070 -0.737 0.000 3.078 63 H HA 0.325 4.883 4.556 0.003 0.000 0.319 63 H C -0.195 174.816 175.328 -0.529 0.000 0.995 63 H CA -0.483 55.144 56.048 -0.702 0.000 1.417 63 H CB 1.343 30.232 29.762 -1.454 0.000 1.598 63 H HN 0.415 nan 8.280 nan 0.000 0.515 64 E N 3.752 123.813 120.200 -0.232 0.000 2.231 64 E HA 0.437 4.789 4.350 0.003 0.000 0.277 64 E C -0.742 175.788 176.600 -0.118 0.000 0.999 64 E CA -0.745 55.552 56.400 -0.172 0.000 0.827 64 E CB 1.162 30.777 29.700 -0.142 0.000 1.101 64 E HN 0.533 nan 8.360 nan 0.000 0.393 65 I N 4.329 124.769 120.570 -0.216 0.000 2.382 65 I HA 0.234 4.406 4.170 0.003 0.000 0.286 65 I C -0.883 175.100 176.117 -0.223 0.000 1.002 65 I CA -0.949 60.114 61.300 -0.396 0.000 1.135 65 I CB 1.710 39.319 38.000 -0.651 0.000 1.288 65 I HN 0.251 nan 8.210 nan 0.000 0.448 66 V N 7.357 127.198 119.914 -0.123 0.000 2.347 66 V HA 0.325 4.447 4.120 0.003 0.000 0.280 66 V C 0.233 176.296 176.094 -0.051 0.000 1.021 66 V CA -0.598 61.664 62.300 -0.063 0.000 0.847 66 V CB 1.593 33.405 31.823 -0.019 0.000 0.990 66 V HN 0.503 nan 8.190 nan 0.000 0.444 67 L N 4.582 125.766 121.223 -0.066 0.000 2.363 67 L HA 0.316 4.658 4.340 0.003 0.000 0.286 67 L C 0.500 177.323 176.870 -0.078 0.000 1.106 67 L CA -0.138 54.655 54.840 -0.079 0.000 0.859 67 L CB 0.637 42.632 42.059 -0.106 0.000 1.223 67 L HN 0.652 nan 8.230 nan 0.000 0.446 68 Q N 2.263 122.028 119.800 -0.058 0.000 2.454 68 Q HA -0.005 4.337 4.340 0.003 0.000 0.247 68 Q C -0.116 175.822 176.000 -0.102 0.000 1.028 68 Q CA -0.072 55.700 55.803 -0.051 0.000 0.910 68 Q CB 0.662 29.389 28.738 -0.019 0.000 1.276 68 Q HN 0.370 nan 8.270 nan 0.000 0.489 69 E N 0.803 120.957 120.200 -0.076 0.000 2.480 69 E HA 0.251 4.603 4.350 0.003 0.000 0.258 69 E C 0.549 177.077 176.600 -0.120 0.000 0.984 69 E CA 1.718 58.062 56.400 -0.094 0.000 0.930 69 E CB -0.295 29.383 29.700 -0.037 0.000 0.936 69 E HN 0.731 nan 8.360 nan 0.000 0.466 70 G N 3.609 112.280 108.800 -0.215 0.000 2.195 70 G HA2 -0.325 3.637 3.960 0.003 0.000 0.246 70 G HA3 -0.325 3.637 3.960 0.003 0.000 0.246 70 G C 0.205 174.908 174.900 -0.329 0.000 0.984 70 G CA 0.306 45.309 45.100 -0.161 0.000 0.633 70 G HN 0.592 nan 8.290 nan 0.000 0.525 71 E N 0.014 119.928 120.200 -0.477 0.000 2.175 71 E HA 0.677 5.029 4.350 0.003 0.000 0.278 71 E C -0.672 175.551 176.600 -0.629 0.000 0.969 71 E CA -0.924 55.273 56.400 -0.338 0.000 0.796 71 E CB 0.684 30.305 29.700 -0.132 0.000 1.104 71 E HN 0.321 nan 8.360 nan 0.000 0.395 72 Y N 1.900 122.225 120.300 0.042 0.000 2.605 72 Y HA 0.339 4.891 4.550 0.002 0.000 0.343 72 Y C -0.315 175.618 175.900 0.056 0.000 1.036 72 Y CA -1.104 57.016 58.100 0.034 0.000 1.065 72 Y CB 1.301 39.776 38.460 0.024 0.000 1.288 72 Y HN 0.379 nan 8.280 nan 0.000 0.481 73 L N 2.810 124.162 121.223 0.216 0.000 2.342 73 L HA 0.215 4.557 4.340 0.003 0.000 0.285 73 L C 0.665 177.653 176.870 0.196 0.000 1.095 73 L CA -0.400 54.553 54.840 0.188 0.000 0.843 73 L CB 0.331 42.479 42.059 0.149 0.000 1.201 73 L HN 0.689 nan 8.230 nan 0.000 0.445 74 V N -0.377 119.651 119.914 0.190 0.000 3.376 74 V HA 0.610 4.732 4.120 0.003 0.000 0.313 74 V C 0.546 176.717 176.094 0.128 0.000 1.393 74 V CA 0.136 62.522 62.300 0.143 0.000 1.125 74 V CB 0.145 32.041 31.823 0.123 0.000 1.037 74 V HN 0.722 nan 8.190 nan 0.000 0.440 75 G N 0.139 109.039 108.800 0.167 0.000 2.616 75 G HA2 0.613 4.575 3.960 0.003 0.000 0.294 75 G HA3 0.613 4.575 3.960 0.003 0.000 0.294 75 G C -1.682 173.289 174.900 0.119 0.000 1.489 75 G CA -0.513 44.655 45.100 0.113 0.000 0.836 75 G HN 0.328 nan 8.290 nan 0.000 0.527 76 M N 1.133 120.724 119.600 -0.015 0.000 2.371 76 M HA 0.756 5.238 4.480 0.003 0.000 0.287 76 M C -1.301 174.832 176.300 -0.279 0.000 1.149 76 M CA -0.564 54.614 55.300 -0.204 0.000 0.929 76 M CB 2.104 34.638 32.600 -0.109 0.000 1.683 76 M HN 1.516 nan 8.290 nan 0.000 0.470 77 A N 2.500 125.038 122.820 -0.470 0.000 2.602 77 A HA 1.047 5.369 4.320 0.003 0.000 0.290 77 A C -0.680 176.319 177.584 -0.976 0.000 1.114 77 A CA 0.008 51.581 52.037 -0.774 0.000 0.683 77 A CB 1.575 20.246 19.000 -0.548 0.000 1.281 77 A HN 1.358 nan 8.150 nan 0.000 0.416 78 G N -0.762 107.192 108.800 -1.411 0.000 2.392 78 G HA2 0.540 4.502 3.960 0.003 0.000 0.260 78 G HA3 0.540 4.502 3.960 0.003 0.000 0.260 78 G C -1.872 172.568 174.900 -0.766 0.000 1.226 78 G CA -0.309 44.259 45.100 -0.886 0.000 0.913 78 G HN 0.813 nan 8.290 nan 0.000 0.483 79 E N -0.515 119.500 120.200 -0.309 0.000 2.291 79 E HA 0.445 4.797 4.350 0.003 0.000 0.276 79 E C -0.708 175.939 176.600 0.078 0.000 0.896 79 E CA -0.868 55.472 56.400 -0.100 0.000 0.774 79 E CB 2.898 32.530 29.700 -0.113 0.000 1.227 79 E HN 0.846 nan 8.360 nan 0.000 0.413 80 V N 0.532 120.549 119.914 0.172 0.000 2.353 80 V HA 0.817 4.939 4.120 0.003 0.000 0.264 80 V C 0.036 176.181 176.094 0.085 0.000 1.049 80 V CA -0.283 62.112 62.300 0.159 0.000 0.896 80 V CB 0.439 32.382 31.823 0.200 0.000 1.025 80 V HN 0.682 nan 8.190 nan 0.000 0.475 81 A N 4.584 127.435 122.820 0.052 0.000 2.309 81 A HA 0.688 5.010 4.320 0.003 0.000 0.317 81 A C -0.051 177.560 177.584 0.044 0.000 1.134 81 A CA -0.952 51.104 52.037 0.032 0.000 0.866 81 A CB 1.287 20.288 19.000 0.002 0.000 1.329 81 A HN 0.815 nan 8.150 nan 0.000 0.477 82 N N -0.075 118.650 118.700 0.042 0.000 2.419 82 N HA 0.321 5.063 4.740 0.003 0.000 0.277 82 N C -2.137 173.407 175.510 0.056 0.000 1.006 82 N CA 0.041 53.122 53.050 0.051 0.000 0.923 82 N CB 0.994 39.503 38.487 0.036 0.000 1.140 82 N HN 0.584 nan 8.380 nan 0.000 0.488 83 Y N 4.489 124.710 120.300 -0.131 0.000 2.488 83 Y HA 0.211 4.763 4.550 0.004 0.000 0.330 83 Y C -0.467 175.313 175.900 -0.200 0.000 1.013 83 Y CA -0.437 57.480 58.100 -0.305 0.000 1.304 83 Y CB -0.011 38.214 38.460 -0.391 0.000 1.098 83 Y HN 0.654 nan 8.280 nan 0.000 0.498 84 H N 3.189 122.122 119.070 -0.227 0.000 2.750 84 H HA -0.163 4.395 4.556 0.004 0.000 0.327 84 H C 1.201 176.513 175.328 -0.028 0.000 1.199 84 H CA 0.846 56.787 56.048 -0.179 0.000 1.149 84 H CB -1.442 28.147 29.762 -0.289 0.000 1.543 84 H HN 1.143 nan 8.280 nan 0.000 0.427 85 G N -1.264 107.592 108.800 0.093 0.000 2.198 85 G HA2 0.035 3.997 3.960 0.003 0.000 0.260 85 G HA3 0.035 3.997 3.960 0.003 0.000 0.260 85 G C 0.249 175.212 174.900 0.105 0.000 1.025 85 G CA 0.519 45.670 45.100 0.086 0.000 0.769 85 G HN 1.533 nan 8.290 nan 0.000 0.507 86 A N -0.755 122.139 122.820 0.123 0.000 2.402 86 A HA 0.717 5.039 4.320 0.003 0.000 0.291 86 A C -0.245 177.417 177.584 0.129 0.000 1.051 86 A CA -0.234 51.890 52.037 0.146 0.000 0.716 86 A CB 1.861 20.994 19.000 0.222 0.000 1.223 86 A HN 1.208 nan 8.150 nan 0.000 0.425 87 V N 3.727 123.705 119.914 0.106 0.000 2.405 87 V HA 0.436 4.558 4.120 0.003 0.000 0.264 87 V C 0.510 176.665 176.094 0.102 0.000 1.048 87 V CA 0.284 62.638 62.300 0.090 0.000 0.966 87 V CB 0.072 31.940 31.823 0.075 0.000 1.015 87 V HN 1.162 nan 8.190 nan 0.000 0.477 88 V N 3.593 123.559 119.914 0.087 0.000 3.182 88 V HA 0.684 4.806 4.120 0.003 0.000 0.308 88 V C -0.759 175.371 176.094 0.060 0.000 1.240 88 V CA -1.404 60.948 62.300 0.088 0.000 1.063 88 V CB 2.128 34.001 31.823 0.083 0.000 1.076 88 V HN 0.407 nan 8.190 nan 0.000 0.446 89 L N 2.161 123.432 121.223 0.079 0.000 2.361 89 L HA 0.609 4.952 4.340 0.003 0.000 0.278 89 L C 1.418 178.279 176.870 -0.014 0.000 1.113 89 L CA 1.427 56.316 54.840 0.082 0.000 0.849 89 L CB 0.801 42.946 42.059 0.143 0.000 1.155 89 L HN 0.988 nan 8.230 nan 0.000 0.452 90 G N 2.863 111.639 108.800 -0.040 0.000 2.838 90 G HA2 0.105 4.067 3.960 0.003 0.000 0.210 90 G HA3 0.105 4.067 3.960 0.003 0.000 0.210 90 G C 0.493 175.347 174.900 -0.077 0.000 1.153 90 G CA 0.005 45.043 45.100 -0.103 0.000 0.778 90 G HN 0.496 nan 8.290 nan 0.000 0.539 91 K N -0.682 119.681 120.400 -0.061 0.000 2.543 91 K HA 0.606 4.928 4.320 0.003 0.000 0.255 91 K C -2.125 174.411 176.600 -0.107 0.000 0.934 91 K CA -0.662 55.571 56.287 -0.091 0.000 0.810 91 K CB 2.836 35.249 32.500 -0.146 0.000 1.315 91 K HN 0.039 nan 8.250 nan 0.000 0.433 92 L N 0.645 121.811 121.223 -0.095 0.000 2.472 92 L HA 0.818 5.160 4.340 0.003 0.000 0.260 92 L C -1.240 175.513 176.870 -0.194 0.000 0.963 92 L CA 0.112 54.876 54.840 -0.127 0.000 0.829 92 L CB 2.404 44.490 42.059 0.045 0.000 1.348 92 L HN 0.746 nan 8.230 nan 0.000 0.408 93 G N 2.063 110.633 108.800 -0.383 0.000 2.692 93 G HA2 0.705 4.667 3.960 0.003 0.000 0.291 93 G HA3 0.705 4.667 3.960 0.003 0.000 0.291 93 G C -2.019 172.595 174.900 -0.476 0.000 1.423 93 G CA -0.445 44.451 45.100 -0.339 0.000 0.843 93 G HN 0.373 nan 8.290 nan 0.000 0.486 94 F N -0.342 119.643 119.950 0.059 0.000 2.640 94 F HA 0.787 5.315 4.527 0.003 0.000 0.324 94 F C 0.363 176.256 175.800 0.155 0.000 1.077 94 F CA -0.742 57.325 58.000 0.113 0.000 0.965 94 F CB 2.806 41.891 39.000 0.142 0.000 1.351 94 F HN 0.409 nan 8.300 nan 0.000 0.487 95 S N -0.276 115.636 115.700 0.353 0.000 2.541 95 S HA 0.703 5.175 4.470 0.003 0.000 0.280 95 S C -0.733 174.028 174.600 0.267 0.000 1.112 95 S CA -0.933 57.429 58.200 0.270 0.000 0.925 95 S CB 1.942 65.223 63.200 0.136 0.000 1.067 95 S HN 0.703 nan 8.310 nan 0.000 0.479 96 T N -0.876 113.837 114.554 0.265 0.000 2.942 96 T HA 0.419 4.771 4.350 0.003 0.000 0.289 96 T C 0.523 175.321 174.700 0.163 0.000 1.044 96 T CA -1.063 61.165 62.100 0.214 0.000 1.023 96 T CB 0.743 69.747 68.868 0.227 0.000 1.123 96 T HN 0.529 nan 8.240 nan 0.000 0.512 97 N N 0.015 118.807 118.700 0.153 0.000 2.601 97 N HA 0.010 4.752 4.740 0.003 0.000 0.201 97 N C 0.385 175.953 175.510 0.097 0.000 1.355 97 N CA 0.106 53.231 53.050 0.125 0.000 0.880 97 N CB 0.076 38.657 38.487 0.157 0.000 1.071 97 N HN 0.558 nan 8.380 nan 0.000 0.454 98 K N -0.409 120.051 120.400 0.099 0.000 2.703 98 K HA 0.266 4.588 4.320 0.003 0.000 0.196 98 K C -0.216 176.415 176.600 0.052 0.000 1.457 98 K CA 0.434 56.764 56.287 0.072 0.000 1.115 98 K CB 0.899 33.444 32.500 0.075 0.000 1.661 98 K HN 0.125 nan 8.250 nan 0.000 0.552 99 K N -0.642 119.805 120.400 0.077 0.000 2.522 99 K HA 0.743 5.065 4.320 0.003 0.000 0.275 99 K C -1.755 174.854 176.600 0.015 0.000 1.006 99 K CA -0.865 55.411 56.287 -0.018 0.000 0.890 99 K CB 1.955 34.373 32.500 -0.137 0.000 1.475 99 K HN 0.035 nan 8.250 nan 0.000 0.441 100 A N 1.447 124.195 122.820 -0.119 0.000 2.350 100 A HA 0.702 5.024 4.320 0.003 0.000 0.324 100 A C -1.902 175.558 177.584 -0.206 0.000 1.118 100 A CA -0.527 51.491 52.037 -0.031 0.000 0.783 100 A CB 0.629 19.602 19.000 -0.045 0.000 1.236 100 A HN 0.547 nan 8.150 nan 0.000 0.457 101 Y N 0.665 120.969 120.300 0.007 0.000 2.462 101 Y HA 0.590 5.142 4.550 0.003 0.000 0.346 101 Y C 1.002 176.700 175.900 -0.337 0.000 0.976 101 Y CA 0.371 58.465 58.100 -0.011 0.000 1.044 101 Y CB 2.131 40.724 38.460 0.222 0.000 1.230 101 Y HN 1.598 nan 8.280 nan 0.000 0.455 102 G N 2.839 111.264 108.800 -0.626 0.000 2.562 102 G HA2 -0.197 3.765 3.960 0.003 0.000 0.250 102 G HA3 -0.197 3.765 3.960 0.003 0.000 0.250 102 G C -2.453 172.091 174.900 -0.593 0.000 1.269 102 G CA -0.765 43.559 45.100 -1.292 0.000 0.919 102 G HN 0.618 nan 8.290 nan 0.000 0.574 103 P HA 0.512 nan 4.420 nan 0.000 0.272 103 P C -0.846 176.040 177.300 -0.690 0.000 1.230 103 P CA 0.050 62.794 63.100 -0.593 0.000 0.788 103 P CB 0.288 31.771 31.700 -0.363 0.000 0.949 104 F N 0.373 120.234 119.950 -0.149 0.000 2.426 104 F HA 0.632 5.161 4.527 0.003 0.000 0.348 104 F C 1.064 176.791 175.800 -0.121 0.000 1.124 104 F CA 0.005 57.880 58.000 -0.208 0.000 1.008 104 F CB 1.993 40.844 39.000 -0.250 0.000 1.139 104 F HN 0.681 nan 8.300 nan 0.000 0.452 105 G N 2.709 111.545 108.800 0.058 0.000 2.335 105 G HA2 -0.069 3.893 3.960 0.003 0.000 0.592 105 G HA3 -0.069 3.893 3.960 0.003 0.000 0.592 105 G C -0.936 173.949 174.900 -0.025 0.000 1.442 105 G CA -0.980 44.127 45.100 0.012 0.000 0.976 105 G HN 0.515 nan 8.290 nan 0.000 0.652 106 N N -0.709 117.971 118.700 -0.033 0.000 2.170 106 N HA 0.146 4.888 4.740 0.003 0.000 0.222 106 N C 0.029 175.519 175.510 -0.033 0.000 1.218 106 N CA 0.219 53.252 53.050 -0.027 0.000 0.889 106 N CB 1.426 39.913 38.487 0.000 0.000 1.083 106 N HN 0.482 nan 8.380 nan 0.000 0.520 107 T N 0.831 115.351 114.554 -0.056 0.000 2.753 107 T HA 0.422 4.774 4.350 0.003 0.000 0.297 107 T C 0.770 175.443 174.700 -0.046 0.000 0.981 107 T CA -0.524 61.550 62.100 -0.042 0.000 0.956 107 T CB 1.455 70.287 68.868 -0.059 0.000 0.936 107 T HN 0.097 nan 8.240 nan 0.000 0.463 108 G N 1.712 110.491 108.800 -0.035 0.000 2.569 108 G HA2 0.619 4.581 3.960 0.003 0.000 0.249 108 G HA3 0.619 4.581 3.960 0.003 0.000 0.249 108 G C 0.165 175.050 174.900 -0.025 0.000 1.216 108 G CA -0.132 44.944 45.100 -0.040 0.000 0.845 108 G HN 0.971 nan 8.290 nan 0.000 0.568 109 G N -1.357 107.427 108.800 -0.027 0.000 2.490 109 G HA2 0.533 4.495 3.960 0.003 0.000 0.308 109 G HA3 0.533 4.495 3.960 0.003 0.000 0.308 109 G C -0.278 174.621 174.900 -0.002 0.000 1.286 109 G CA 0.236 45.334 45.100 -0.003 0.000 0.825 109 G HN 1.109 nan 8.290 nan 0.000 0.479 110 T N 1.981 116.551 114.554 0.028 0.000 2.817 110 T HA 0.506 4.858 4.350 0.003 0.000 0.295 110 T C -1.722 173.005 174.700 0.046 0.000 0.958 110 T CA -0.687 61.436 62.100 0.039 0.000 1.157 110 T CB 0.905 69.814 68.868 0.068 0.000 0.898 110 T HN 0.402 nan 8.240 nan 0.000 0.536 111 P HA 0.446 nan 4.420 nan 0.000 0.276 111 P C -0.947 176.346 177.300 -0.013 0.000 1.252 111 P CA -0.505 62.538 63.100 -0.096 0.000 0.802 111 P CB 0.533 32.147 31.700 -0.143 0.000 1.035 112 F N -2.001 117.824 119.950 -0.207 0.000 2.654 112 F HA 0.693 5.222 4.527 0.003 0.000 0.308 112 F C -1.558 173.989 175.800 -0.422 0.000 1.108 112 F CA -1.028 56.772 58.000 -0.332 0.000 0.957 112 F CB 1.207 39.847 39.000 -0.599 0.000 1.309 112 F HN 0.437 nan 8.300 nan 0.000 0.446 113 S N 2.246 117.827 115.700 -0.198 0.000 2.541 113 S HA 0.752 5.224 4.470 0.003 0.000 0.271 113 S C -1.782 172.725 174.600 -0.154 0.000 1.133 113 S CA -0.712 57.334 58.200 -0.256 0.000 0.876 113 S CB 1.879 64.957 63.200 -0.203 0.000 1.105 113 S HN 1.369 nan 8.310 nan 0.000 0.470 114 L N 2.309 123.442 121.223 -0.149 0.000 2.594 114 L HA 0.479 4.821 4.340 0.003 0.000 0.245 114 L C -2.739 174.128 176.870 -0.005 0.000 1.460 114 L CA -1.454 53.356 54.840 -0.050 0.000 0.865 114 L CB 1.181 43.205 42.059 -0.058 0.000 1.131 114 L HN 0.520 nan 8.230 nan 0.000 0.506 115 P HA 0.183 nan 4.420 nan 0.000 0.276 115 P C -0.420 176.899 177.300 0.032 0.000 1.253 115 P CA 0.195 63.299 63.100 0.007 0.000 0.766 115 P CB 0.967 32.664 31.700 -0.006 0.000 0.845 116 I N 3.195 123.792 120.570 0.044 0.000 2.287 116 I HA 0.168 4.340 4.170 0.003 0.000 0.290 116 I C 1.604 177.742 176.117 0.036 0.000 1.069 116 I CA -0.511 60.817 61.300 0.047 0.000 1.237 116 I CB 1.241 39.276 38.000 0.059 0.000 1.418 116 I HN 0.343 nan 8.210 nan 0.000 0.481 117 A N 5.414 128.251 122.820 0.028 0.000 1.969 117 A HA 0.331 4.653 4.320 0.003 0.000 0.218 117 A C 1.150 178.743 177.584 0.015 0.000 1.169 117 A CA 1.191 53.240 52.037 0.020 0.000 0.635 117 A CB 0.056 19.066 19.000 0.017 0.000 0.810 117 A HN 0.725 nan 8.150 nan 0.000 0.445 118 A N -1.735 121.092 122.820 0.013 0.000 2.442 118 A HA 0.633 4.955 4.320 0.003 0.000 0.284 118 A C 0.153 177.735 177.584 -0.003 0.000 1.058 118 A CA 0.243 52.281 52.037 0.001 0.000 0.738 118 A CB 0.258 19.258 19.000 -0.001 0.000 1.242 118 A HN 2.063 nan 8.150 nan 0.000 0.421 119 G N 1.351 110.139 108.800 -0.019 0.000 2.316 119 G HA2 0.507 4.469 3.960 0.003 0.000 0.349 119 G HA3 0.507 4.469 3.960 0.003 0.000 0.349 119 G C -0.951 173.934 174.900 -0.025 0.000 1.274 119 G CA -0.074 45.009 45.100 -0.029 0.000 1.018 119 G HN 1.791 nan 8.290 nan 0.000 0.486 120 K N -1.604 118.787 120.400 -0.015 0.000 2.579 120 K HA 0.738 5.060 4.320 0.003 0.000 0.284 120 K C -0.954 175.667 176.600 0.035 0.000 0.990 120 K CA -1.200 55.099 56.287 0.021 0.000 0.880 120 K CB 1.447 33.940 32.500 -0.013 0.000 1.488 120 K HN 0.605 nan 8.250 nan 0.000 0.425 121 I N 2.079 122.681 120.570 0.054 0.000 2.474 121 I HA 0.068 4.240 4.170 0.003 0.000 0.287 121 I C 0.796 176.891 176.117 -0.037 0.000 1.048 121 I CA -0.249 61.050 61.300 -0.002 0.000 1.383 121 I CB 1.652 39.637 38.000 -0.025 0.000 1.412 121 I HN 0.969 nan 8.210 nan 0.000 0.531 122 S N 2.556 118.220 115.700 -0.060 0.000 2.604 122 S HA 0.456 4.928 4.470 0.003 0.000 0.235 122 S C 0.342 174.832 174.600 -0.184 0.000 1.043 122 S CA -0.005 58.156 58.200 -0.066 0.000 0.997 122 S CB 0.882 64.078 63.200 -0.006 0.000 0.956 122 S HN 0.842 nan 8.310 nan 0.000 0.535 123 G N 0.053 108.699 108.800 -0.258 0.000 2.550 123 G HA2 0.608 4.570 3.960 0.003 0.000 0.293 123 G HA3 0.608 4.570 3.960 0.003 0.000 0.293 123 G C -1.990 172.719 174.900 -0.320 0.000 1.402 123 G CA -0.769 44.124 45.100 -0.344 0.000 0.784 123 G HN 0.132 nan 8.290 nan 0.000 0.482 124 F N -0.521 119.521 119.950 0.152 0.000 2.620 124 F HA 0.881 5.410 4.527 0.003 0.000 0.320 124 F C -0.131 175.852 175.800 0.305 0.000 1.069 124 F CA -0.695 57.454 58.000 0.249 0.000 0.953 124 F CB 2.575 41.681 39.000 0.176 0.000 1.322 124 F HN 0.669 nan 8.300 nan 0.000 0.479 125 F N -0.754 119.289 119.950 0.154 0.000 2.773 125 F HA 0.918 5.447 4.527 0.003 0.000 0.314 125 F C -0.494 174.726 175.800 -0.968 0.000 1.160 125 F CA -0.778 56.976 58.000 -0.410 0.000 0.920 125 F CB 1.443 40.345 39.000 -0.164 0.000 1.323 125 F HN 0.862 nan 8.300 nan 0.000 0.457 126 G N 1.227 109.084 108.800 -1.572 0.000 2.398 126 G HA2 0.444 4.406 3.960 0.003 0.000 0.251 126 G HA3 0.444 4.406 3.960 0.003 0.000 0.251 126 G C -2.170 172.247 174.900 -0.806 0.000 1.277 126 G CA -1.242 43.156 45.100 -1.170 0.000 0.927 126 G HN 0.805 nan 8.290 nan 0.000 0.477 127 R N -0.434 119.959 120.500 -0.179 0.000 2.621 127 R HA 0.650 4.992 4.340 0.003 0.000 0.292 127 R C -0.231 176.306 176.300 0.394 0.000 0.969 127 R CA -0.347 55.844 56.100 0.152 0.000 0.887 127 R CB 2.220 32.566 30.300 0.077 0.000 1.180 127 R HN 0.924 nan 8.270 nan 0.000 0.450 128 G N 0.098 109.149 108.800 0.418 0.000 2.533 128 G HA2 0.715 4.677 3.960 0.003 0.000 0.304 128 G HA3 0.715 4.677 3.960 0.003 0.000 0.304 128 G C -0.703 174.300 174.900 0.172 0.000 1.263 128 G CA -0.450 44.824 45.100 0.289 0.000 0.964 128 G HN 0.655 nan 8.290 nan 0.000 0.479 129 G N -0.521 108.347 108.800 0.114 0.000 3.008 129 G HA2 0.301 4.263 3.960 0.003 0.000 0.148 129 G HA3 0.301 4.263 3.960 0.003 0.000 0.148 129 G C 0.697 175.564 174.900 -0.055 0.000 1.184 129 G CA 0.266 45.399 45.100 0.055 0.000 1.087 129 G HN 0.677 nan 8.290 nan 0.000 0.602 130 K N -0.831 119.478 120.400 -0.152 0.000 2.365 130 K HA 0.255 4.577 4.320 0.003 0.000 0.199 130 K C -0.250 175.838 176.600 -0.853 0.000 1.045 130 K CA 0.716 56.701 56.287 -0.503 0.000 0.962 130 K CB -0.115 32.020 32.500 -0.609 0.000 0.759 130 K HN 0.266 nan 8.250 nan 0.000 0.469 131 F N -1.146 118.847 119.950 0.071 0.000 2.894 131 F HA 0.273 4.802 4.527 0.003 0.000 0.332 131 F C -0.821 175.026 175.800 0.078 0.000 1.192 131 F CA -1.410 56.623 58.000 0.056 0.000 0.980 131 F CB 0.519 39.538 39.000 0.032 0.000 1.448 131 F HN -0.387 nan 8.300 nan 0.000 0.514 132 L N 2.078 123.487 121.223 0.310 0.000 2.358 132 L HA 0.314 4.656 4.340 0.003 0.000 0.274 132 L C 0.209 177.213 176.870 0.224 0.000 1.136 132 L CA -0.024 54.962 54.840 0.244 0.000 0.970 132 L CB -0.822 41.368 42.059 0.218 0.000 1.314 132 L HN 0.440 nan 8.230 nan 0.000 0.427 133 D N 2.652 123.186 120.400 0.222 0.000 2.104 133 D HA 0.001 4.643 4.640 0.003 0.000 0.194 133 D C 0.547 176.928 176.300 0.134 0.000 0.994 133 D CA 1.746 55.850 54.000 0.173 0.000 0.830 133 D CB 0.086 40.980 40.800 0.156 0.000 0.959 133 D HN 0.563 nan 8.370 nan 0.000 0.452 134 A N -0.856 122.042 122.820 0.131 0.000 2.594 134 A HA 0.687 5.009 4.320 0.003 0.000 0.295 134 A C -1.563 176.037 177.584 0.027 0.000 1.071 134 A CA -0.628 51.441 52.037 0.053 0.000 0.685 134 A CB 1.390 20.374 19.000 -0.028 0.000 1.285 134 A HN 0.107 nan 8.150 nan 0.000 0.405 135 I N 0.547 121.096 120.570 -0.035 0.000 2.722 135 I HA 0.748 4.920 4.170 0.003 0.000 0.295 135 I C -0.023 175.945 176.117 -0.248 0.000 1.161 135 I CA -0.334 60.923 61.300 -0.072 0.000 1.032 135 I CB 2.267 40.384 38.000 0.194 0.000 1.244 135 I HN 1.009 nan 8.210 nan 0.000 0.421 136 G N 5.129 113.547 108.800 -0.637 0.000 2.733 136 G HA2 0.734 4.696 3.960 0.003 0.000 0.288 136 G HA3 0.734 4.696 3.960 0.003 0.000 0.288 136 G C -1.412 173.282 174.900 -0.344 0.000 1.373 136 G CA -0.482 44.126 45.100 -0.821 0.000 0.895 136 G HN 0.771 nan 8.290 nan 0.000 0.479 137 V N -3.007 116.924 119.914 0.028 0.000 3.130 137 V HA 0.765 4.887 4.120 0.003 0.000 0.310 137 V C -1.565 174.636 176.094 0.177 0.000 1.158 137 V CA -1.466 60.913 62.300 0.131 0.000 1.029 137 V CB 1.655 33.523 31.823 0.076 0.000 1.057 137 V HN 0.634 nan 8.190 nan 0.000 0.436 138 Y N 1.752 122.054 120.300 0.002 0.000 2.328 138 Y HA 0.764 5.316 4.550 0.003 0.000 0.337 138 Y C 0.088 175.968 175.900 -0.034 0.000 1.008 138 Y CA -0.491 57.601 58.100 -0.014 0.000 1.129 138 Y CB 1.674 40.094 38.460 -0.066 0.000 1.185 138 Y HN 0.568 nan 8.280 nan 0.000 0.476 139 L N 4.010 125.285 121.223 0.086 0.000 2.334 139 L HA 0.678 5.020 4.340 0.003 0.000 0.272 139 L C -0.704 176.196 176.870 0.049 0.000 1.020 139 L CA -0.811 54.063 54.840 0.056 0.000 0.812 139 L CB 2.121 44.204 42.059 0.040 0.000 1.264 139 L HN 0.699 nan 8.230 nan 0.000 0.439 140 E N 1.388 121.603 120.200 0.024 0.000 2.388 140 E HA 0.470 4.822 4.350 0.003 0.000 0.280 140 E C -2.883 173.701 176.600 -0.027 0.000 1.019 140 E CA -1.723 54.682 56.400 0.008 0.000 0.806 140 E CB 1.638 31.349 29.700 0.017 0.000 1.246 140 E HN 0.141 nan 8.360 nan 0.000 0.443 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.065 63.100 -0.058 0.000 0.800 141 P CB 0.000 31.674 31.700 -0.043 0.000 0.726