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 1vi8_1_H DATA FIRST_RESID 0 DATA SEQUENCE SLIWKRKITL EALNAMGEGN MVGFLDIRFE HIGDDTLEAT MPVDSRTKQP DATA SEQUENCE FGLLHGGASV VLAESIGSVA GYLCTEGEQK VVGLEINANH VRSAREGRVR DATA SEQUENCE GVCKPLHLGS RHQVWQIEIF DEKGRLCCSS RLTTAILE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.553 174.600 -0.079 0.000 1.055 0 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 0 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 1 L N 5.680 126.862 121.223 -0.068 0.000 2.326 1 L HA 0.621 4.961 4.340 0.000 0.000 0.278 1 L C 0.974 177.729 176.870 -0.192 0.000 1.092 1 L CA 0.249 55.029 54.840 -0.100 0.000 0.810 1 L CB 0.832 42.891 42.059 -0.000 0.000 1.153 1 L HN 0.795 nan 8.230 nan 0.000 0.439 2 I N -0.383 119.945 120.570 -0.404 0.000 4.124 2 I HA 0.237 4.407 4.170 0.000 0.000 0.311 2 I C 0.144 176.097 176.117 -0.274 0.000 1.259 2 I CA -0.593 60.463 61.300 -0.407 0.000 1.315 2 I CB -0.310 37.346 38.000 -0.575 0.000 1.223 2 I HN 0.440 nan 8.210 nan 0.000 0.441 3 W N 3.308 124.629 121.300 0.035 0.000 2.160 3 W HA 0.198 4.858 4.660 0.000 0.000 0.352 3 W C 1.085 177.597 176.519 -0.012 0.000 1.288 3 W CA -0.381 56.974 57.345 0.016 0.000 1.279 3 W CB 0.315 29.780 29.460 0.009 0.000 1.181 3 W HN -0.088 nan 8.180 nan 0.000 0.593 4 K N 0.284 120.822 120.400 0.229 0.000 2.558 4 K HA 0.203 4.524 4.320 0.000 0.000 0.215 4 K C 0.065 176.687 176.600 0.037 0.000 1.298 4 K CA -0.159 56.181 56.287 0.089 0.000 1.008 4 K CB 0.789 33.310 32.500 0.035 0.000 1.073 4 K HN 0.346 nan 8.250 nan 0.000 0.606 5 R N 1.485 122.004 120.500 0.032 0.000 2.621 5 R HA 0.281 4.621 4.340 0.000 0.000 0.292 5 R C -0.899 175.374 176.300 -0.045 0.000 0.969 5 R CA -0.655 55.415 56.100 -0.051 0.000 0.887 5 R CB 2.278 32.471 30.300 -0.177 0.000 1.180 5 R HN -0.137 nan 8.270 nan 0.000 0.450 6 K N 3.360 123.734 120.400 -0.044 0.000 2.227 6 K HA 0.361 4.681 4.320 0.000 0.000 0.280 6 K C -0.993 175.555 176.600 -0.087 0.000 1.041 6 K CA -0.348 55.904 56.287 -0.058 0.000 0.905 6 K CB 0.706 33.191 32.500 -0.025 0.000 1.068 6 K HN 0.405 nan 8.250 nan 0.000 0.470 7 I N 2.350 122.835 120.570 -0.142 0.000 3.095 7 I HA 0.317 4.487 4.170 0.000 0.000 0.310 7 I C -0.944 175.082 176.117 -0.152 0.000 1.196 7 I CA -0.213 61.000 61.300 -0.145 0.000 0.985 7 I CB 2.497 40.385 38.000 -0.187 0.000 1.250 7 I HN 0.816 nan 8.210 nan 0.000 0.446 8 T N 2.856 117.334 114.554 -0.127 0.000 2.932 8 T HA 0.492 4.842 4.350 0.000 0.000 0.289 8 T C 1.126 175.756 174.700 -0.118 0.000 1.039 8 T CA -0.669 61.369 62.100 -0.102 0.000 1.024 8 T CB 1.114 69.943 68.868 -0.064 0.000 1.090 8 T HN 0.523 nan 8.240 nan 0.000 0.496 9 L N 0.473 121.649 121.223 -0.078 0.000 2.012 9 L HA -0.075 4.265 4.340 0.000 0.000 0.210 9 L C 3.000 179.836 176.870 -0.058 0.000 1.073 9 L CA 1.905 56.712 54.840 -0.055 0.000 0.748 9 L CB -0.543 41.522 42.059 0.010 0.000 0.891 9 L HN 0.892 nan 8.230 nan 0.000 0.431 10 E N -0.031 120.144 120.200 -0.041 0.000 2.118 10 E HA -0.260 4.090 4.350 0.000 0.000 0.195 10 E C 2.174 178.740 176.600 -0.057 0.000 0.992 10 E CA 1.227 57.607 56.400 -0.034 0.000 0.804 10 E CB 0.008 29.693 29.700 -0.025 0.000 0.741 10 E HN 0.491 nan 8.360 nan 0.000 0.458 11 A N 0.663 123.435 122.820 -0.080 0.000 1.898 11 A HA -0.121 4.199 4.320 0.000 0.000 0.216 11 A C 2.145 179.643 177.584 -0.143 0.000 1.181 11 A CA 0.883 52.863 52.037 -0.094 0.000 0.620 11 A CB -0.569 18.376 19.000 -0.092 0.000 0.819 11 A HN 0.258 nan 8.150 nan 0.000 0.442 12 L N -0.081 121.011 121.223 -0.218 0.000 1.970 12 L HA -0.239 4.101 4.340 0.000 0.000 0.212 12 L C 2.323 179.019 176.870 -0.291 0.000 1.071 12 L CA 1.509 56.116 54.840 -0.389 0.000 0.751 12 L CB -0.703 40.955 42.059 -0.668 0.000 0.889 12 L HN 0.410 nan 8.230 nan 0.000 0.432 13 N N 0.098 118.715 118.700 -0.137 0.000 2.272 13 N HA -0.177 4.563 4.740 0.000 0.000 0.185 13 N C 1.745 177.256 175.510 0.001 0.000 1.014 13 N CA 1.456 54.518 53.050 0.020 0.000 0.870 13 N CB -0.178 38.350 38.487 0.067 0.000 0.975 13 N HN 0.363 nan 8.380 nan 0.000 0.433 14 A N 1.136 123.933 122.820 -0.038 0.000 2.015 14 A HA -0.053 4.267 4.320 0.000 0.000 0.219 14 A C 2.292 179.857 177.584 -0.032 0.000 1.163 14 A CA 0.794 52.814 52.037 -0.029 0.000 0.646 14 A CB -0.381 18.596 19.000 -0.039 0.000 0.806 14 A HN 0.187 nan 8.150 nan 0.000 0.448 15 M N -0.551 119.012 119.600 -0.061 0.000 2.144 15 M HA -0.160 4.320 4.480 0.000 0.000 0.260 15 M C 2.066 178.354 176.300 -0.019 0.000 1.067 15 M CA 1.522 56.784 55.300 -0.063 0.000 1.095 15 M CB -0.531 32.003 32.600 -0.111 0.000 1.365 15 M HN 0.498 nan 8.290 nan 0.000 0.406 16 G N -0.238 108.573 108.800 0.019 0.000 2.848 16 G HA2 -0.093 3.867 3.960 0.000 0.000 0.208 16 G HA3 -0.093 3.867 3.960 0.000 0.000 0.208 16 G C 0.289 175.215 174.900 0.044 0.000 1.152 16 G CA -0.188 44.942 45.100 0.049 0.000 0.789 16 G HN 0.459 nan 8.290 nan 0.000 0.531 17 E N 0.196 120.412 120.200 0.026 0.000 2.351 17 E HA 0.375 4.725 4.350 0.000 0.000 0.266 17 E C 1.376 177.989 176.600 0.022 0.000 1.031 17 E CA 0.461 56.877 56.400 0.027 0.000 0.911 17 E CB 0.002 29.710 29.700 0.013 0.000 0.986 17 E HN 0.216 nan 8.360 nan 0.000 0.446 18 G N 3.767 112.588 108.800 0.034 0.000 2.199 18 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 18 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 18 G C -0.136 174.769 174.900 0.009 0.000 0.982 18 G CA 0.461 45.571 45.100 0.017 0.000 0.632 18 G HN 0.734 nan 8.290 nan 0.000 0.529 19 N N -1.771 116.947 118.700 0.031 0.000 2.701 19 N HA 0.675 5.415 4.740 0.000 0.000 0.290 19 N C 1.200 176.758 175.510 0.080 0.000 1.338 19 N CA -0.295 52.770 53.050 0.025 0.000 0.799 19 N CB 0.459 38.953 38.487 0.013 0.000 1.491 19 N HN 0.003 nan 8.380 nan 0.000 0.540 20 M N 0.131 119.773 119.600 0.070 0.000 2.103 20 M HA -0.265 4.215 4.480 0.000 0.000 0.255 20 M C 0.833 177.219 176.300 0.143 0.000 1.074 20 M CA 1.991 57.370 55.300 0.132 0.000 1.090 20 M CB -0.316 32.330 32.600 0.077 0.000 1.325 20 M HN 0.492 nan 8.290 nan 0.000 0.403 21 V N 0.307 120.277 119.914 0.093 0.000 2.215 21 V HA -0.300 3.820 4.120 0.000 0.000 0.249 21 V C 2.556 178.700 176.094 0.083 0.000 1.054 21 V CA 2.401 64.750 62.300 0.082 0.000 1.012 21 V CB -1.913 29.970 31.823 0.099 0.000 0.639 21 V HN 0.749 nan 8.190 nan 0.000 0.448 22 G N -1.437 107.421 108.800 0.096 0.000 2.422 22 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 22 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 22 G C 1.523 176.484 174.900 0.103 0.000 1.146 22 G CA 0.911 46.063 45.100 0.086 0.000 0.769 22 G HN 0.484 nan 8.290 nan 0.000 0.547 23 F N 0.826 120.774 119.950 -0.003 0.000 2.333 23 F HA 0.149 4.676 4.527 0.000 0.000 0.300 23 F C 1.833 177.626 175.800 -0.012 0.000 1.083 23 F CA 0.748 58.742 58.000 -0.009 0.000 1.395 23 F CB 0.130 39.122 39.000 -0.013 0.000 1.056 23 F HN 0.037 nan 8.300 nan 0.000 0.529 24 L N -0.135 121.018 121.223 -0.117 0.000 2.769 24 L HA 0.137 4.477 4.340 0.000 0.000 0.240 24 L C 0.228 177.018 176.870 -0.134 0.000 1.163 24 L CA 0.205 54.928 54.840 -0.194 0.000 0.962 24 L CB -0.428 41.584 42.059 -0.078 0.000 1.258 24 L HN -0.017 nan 8.230 nan 0.000 0.513 25 D N 1.631 121.972 120.400 -0.098 0.000 2.723 25 D HA -0.235 4.405 4.640 0.000 0.000 0.236 25 D C -0.136 176.135 176.300 -0.047 0.000 1.138 25 D CA 0.573 54.536 54.000 -0.062 0.000 0.676 25 D CB -0.971 39.781 40.800 -0.080 0.000 1.069 25 D HN 0.270 nan 8.370 nan 0.000 0.430 26 I N 1.274 121.823 120.570 -0.035 0.000 2.352 26 I HA 0.193 4.363 4.170 0.000 0.000 0.290 26 I C 0.977 177.072 176.117 -0.037 0.000 1.036 26 I CA -0.339 60.922 61.300 -0.066 0.000 1.336 26 I CB 0.671 38.624 38.000 -0.077 0.000 1.407 26 I HN 0.099 nan 8.210 nan 0.000 0.497 27 R N 5.640 126.099 120.500 -0.068 0.000 2.513 27 R HA 0.519 4.859 4.340 0.000 0.000 0.301 27 R C -1.548 174.739 176.300 -0.022 0.000 0.968 27 R CA -0.730 55.386 56.100 0.027 0.000 0.872 27 R CB 1.138 31.461 30.300 0.038 0.000 1.177 27 R HN 0.135 nan 8.270 nan 0.000 0.444 28 F N 1.967 121.915 119.950 -0.005 0.000 2.484 28 F HA 0.181 4.708 4.527 0.000 0.000 0.360 28 F C 1.279 177.090 175.800 0.017 0.000 1.101 28 F CA -0.060 57.941 58.000 0.001 0.000 1.251 28 F CB 1.122 40.108 39.000 -0.023 0.000 1.132 28 F HN 0.674 nan 8.300 nan 0.000 0.570 29 E N 0.387 120.691 120.200 0.173 0.000 2.508 29 E HA 0.052 4.403 4.350 0.000 0.000 0.217 29 E C -0.270 176.446 176.600 0.194 0.000 0.896 29 E CA 0.001 56.484 56.400 0.139 0.000 1.118 29 E CB 0.911 30.664 29.700 0.088 0.000 1.133 29 E HN 0.667 nan 8.360 nan 0.000 0.526 30 H N 0.183 119.309 119.070 0.092 0.000 3.042 30 H HA 0.378 4.935 4.556 0.000 0.000 0.345 30 H C -1.223 174.169 175.328 0.107 0.000 1.052 30 H CA -0.576 55.522 56.048 0.084 0.000 1.311 30 H CB 1.281 31.088 29.762 0.075 0.000 1.810 30 H HN -0.081 nan 8.280 nan 0.000 0.505 31 I N 5.564 126.341 120.570 0.345 0.000 2.692 31 I HA 0.236 4.406 4.170 0.000 0.000 0.285 31 I C 1.257 177.501 176.117 0.212 0.000 1.191 31 I CA -0.359 61.008 61.300 0.113 0.000 1.128 31 I CB 0.587 38.552 38.000 -0.059 0.000 1.585 31 I HN 0.628 nan 8.210 nan 0.000 0.558 32 G N 1.537 110.306 108.800 -0.051 0.000 2.593 32 G HA2 -0.099 3.861 3.960 0.000 0.000 0.279 32 G HA3 -0.099 3.861 3.960 0.000 0.000 0.279 32 G C 0.542 175.673 174.900 0.385 0.000 1.329 32 G CA 0.080 45.253 45.100 0.122 0.000 1.036 32 G HN 0.414 nan 8.290 nan 0.000 0.555 33 D N -0.817 119.739 120.400 0.261 0.000 2.137 33 D HA -0.032 4.608 4.640 0.000 0.000 0.202 33 D C 1.300 177.578 176.300 -0.037 0.000 0.970 33 D CA 1.508 55.630 54.000 0.203 0.000 0.837 33 D CB 0.148 41.005 40.800 0.094 0.000 0.981 33 D HN 0.439 nan 8.370 nan 0.000 0.475 34 D N -1.252 119.118 120.400 -0.050 0.000 2.673 34 D HA 0.083 4.723 4.640 0.000 0.000 0.278 34 D C -0.365 175.906 176.300 -0.049 0.000 1.393 34 D CA -0.298 53.581 54.000 -0.202 0.000 0.805 34 D CB -0.313 40.398 40.800 -0.149 0.000 1.110 34 D HN 0.081 nan 8.370 nan 0.000 0.476 35 T N -2.220 112.397 114.554 0.106 0.000 2.889 35 T HA 0.621 4.972 4.350 0.000 0.000 0.315 35 T C -1.478 173.364 174.700 0.236 0.000 1.291 35 T CA -0.896 61.289 62.100 0.142 0.000 1.028 35 T CB 2.101 70.980 68.868 0.019 0.000 1.235 35 T HN 0.027 nan 8.240 nan 0.000 0.491 36 L N 1.016 122.371 121.223 0.221 0.000 2.381 36 L HA 0.789 5.129 4.340 0.000 0.000 0.268 36 L C -0.976 175.955 176.870 0.101 0.000 0.997 36 L CA -0.335 54.618 54.840 0.187 0.000 0.818 36 L CB 2.033 44.243 42.059 0.252 0.000 1.310 36 L HN 0.946 nan 8.230 nan 0.000 0.416 37 E N 2.874 123.129 120.200 0.092 0.000 2.314 37 E HA 0.842 5.193 4.350 0.000 0.000 0.272 37 E C -1.555 175.030 176.600 -0.024 0.000 0.884 37 E CA -0.976 55.455 56.400 0.050 0.000 0.753 37 E CB 2.247 32.001 29.700 0.090 0.000 1.213 37 E HN 0.709 nan 8.360 nan 0.000 0.432 38 A N 1.296 124.028 122.820 -0.146 0.000 2.572 38 A HA 0.764 5.084 4.320 0.000 0.000 0.295 38 A C -0.553 176.936 177.584 -0.159 0.000 1.072 38 A CA -0.698 51.164 52.037 -0.292 0.000 0.691 38 A CB 1.737 20.249 19.000 -0.814 0.000 1.291 38 A HN 0.555 nan 8.150 nan 0.000 0.404 39 T N -1.139 113.343 114.554 -0.121 0.000 2.940 39 T HA 0.811 5.161 4.350 0.000 0.000 0.288 39 T C -0.258 174.396 174.700 -0.077 0.000 1.045 39 T CA -0.617 61.445 62.100 -0.062 0.000 1.018 39 T CB 1.577 70.431 68.868 -0.022 0.000 1.151 39 T HN 1.320 nan 8.240 nan 0.000 0.529 40 M N 1.933 121.504 119.600 -0.049 0.000 2.322 40 M HA 0.427 4.907 4.480 0.000 0.000 0.285 40 M C -2.987 173.291 176.300 -0.036 0.000 1.119 40 M CA -1.936 53.333 55.300 -0.052 0.000 0.953 40 M CB 2.645 35.212 32.600 -0.055 0.000 1.701 40 M HN 0.485 nan 8.290 nan 0.000 0.479 41 P HA 0.135 nan 4.420 nan 0.000 0.272 41 P C -0.914 176.367 177.300 -0.032 0.000 1.230 41 P CA -0.293 62.785 63.100 -0.037 0.000 0.788 41 P CB 0.960 32.629 31.700 -0.053 0.000 0.949 42 V N 2.850 122.752 119.914 -0.020 0.000 2.204 42 V HA 0.162 4.282 4.120 0.000 0.000 0.264 42 V C 0.348 176.434 176.094 -0.013 0.000 1.106 42 V CA -0.094 62.200 62.300 -0.010 0.000 0.947 42 V CB -0.320 31.504 31.823 0.001 0.000 1.164 42 V HN 0.678 nan 8.190 nan 0.000 0.461 43 D N 0.801 121.185 120.400 -0.026 0.000 2.689 43 D HA 0.304 4.944 4.640 0.000 0.000 0.255 43 D C 1.254 177.539 176.300 -0.026 0.000 1.113 43 D CA -0.453 53.530 54.000 -0.029 0.000 1.115 43 D CB 0.923 41.694 40.800 -0.048 0.000 1.334 43 D HN -0.029 nan 8.370 nan 0.000 0.621 44 S N -0.714 114.969 115.700 -0.028 0.000 2.392 44 S HA -0.222 4.248 4.470 0.000 0.000 0.232 44 S C 1.744 176.331 174.600 -0.023 0.000 1.041 44 S CA 1.463 59.652 58.200 -0.019 0.000 1.026 44 S CB -0.425 62.762 63.200 -0.021 0.000 0.845 44 S HN 0.424 nan 8.310 nan 0.000 0.465 45 R N 0.710 121.171 120.500 -0.064 0.000 2.092 45 R HA -0.040 4.301 4.340 0.000 0.000 0.231 45 R C 2.055 178.321 176.300 -0.058 0.000 1.119 45 R CA 1.628 57.674 56.100 -0.091 0.000 0.970 45 R CB -0.526 29.627 30.300 -0.245 0.000 0.864 45 R HN 0.578 nan 8.270 nan 0.000 0.440 46 T N -2.126 112.401 114.554 -0.045 0.000 3.174 46 T HA 0.281 4.631 4.350 0.000 0.000 0.269 46 T C 0.233 174.966 174.700 0.056 0.000 1.017 46 T CA -0.443 61.647 62.100 -0.016 0.000 0.899 46 T CB 0.271 69.124 68.868 -0.025 0.000 1.077 46 T HN -0.081 nan 8.240 nan 0.000 0.552 47 K N 1.710 122.147 120.400 0.062 0.000 2.118 47 K HA 0.507 4.827 4.320 0.000 0.000 0.254 47 K C -0.141 176.555 176.600 0.160 0.000 0.961 47 K CA -0.878 55.466 56.287 0.095 0.000 0.876 47 K CB 1.331 33.861 32.500 0.051 0.000 1.077 47 K HN 0.321 nan 8.250 nan 0.000 0.440 48 Q N 0.789 120.679 119.800 0.149 0.000 2.199 48 Q HA 0.273 4.613 4.340 0.000 0.000 0.232 48 Q C -2.219 173.849 176.000 0.114 0.000 0.969 48 Q CA -1.677 54.217 55.803 0.151 0.000 0.925 48 Q CB -0.067 28.674 28.738 0.005 0.000 1.198 48 Q HN 0.173 nan 8.270 nan 0.000 0.494 49 P HA -0.204 nan 4.420 nan 0.000 0.219 49 P C -0.399 176.675 177.300 -0.378 0.000 1.147 49 P CA 1.445 64.436 63.100 -0.181 0.000 0.821 49 P CB 0.021 31.544 31.700 -0.294 0.000 0.771 50 F N -3.113 116.829 119.950 -0.013 0.000 2.653 50 F HA 0.424 4.951 4.527 0.000 0.000 0.304 50 F C 1.800 177.593 175.800 -0.012 0.000 1.092 50 F CA 0.423 58.414 58.000 -0.014 0.000 1.279 50 F CB -0.324 38.663 39.000 -0.022 0.000 1.044 50 F HN -0.052 nan 8.300 nan 0.000 0.564 51 G N 0.570 109.437 108.800 0.112 0.000 2.176 51 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 51 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 51 G C 0.176 175.115 174.900 0.065 0.000 0.979 51 G CA -0.093 45.049 45.100 0.069 0.000 0.641 51 G HN 0.263 nan 8.290 nan 0.000 0.530 52 L N 0.177 121.448 121.223 0.079 0.000 2.416 52 L HA 0.678 5.018 4.340 0.000 0.000 0.262 52 L C 1.033 177.921 176.870 0.029 0.000 1.093 52 L CA -1.353 53.509 54.840 0.038 0.000 0.801 52 L CB 0.987 43.054 42.059 0.013 0.000 1.191 52 L HN 0.149 nan 8.230 nan 0.000 0.459 53 L N 1.822 123.050 121.223 0.010 0.000 2.540 53 L HA 0.012 4.352 4.340 0.000 0.000 0.276 53 L C 0.321 177.197 176.870 0.010 0.000 1.212 53 L CA 0.517 55.367 54.840 0.016 0.000 0.893 53 L CB -0.173 41.886 42.059 -0.000 0.000 1.138 53 L HN 0.397 nan 8.230 nan 0.000 0.491 54 H N 4.072 123.115 119.070 -0.046 0.000 2.848 54 H HA 0.121 4.677 4.556 0.000 0.000 0.317 54 H C 1.078 176.337 175.328 -0.115 0.000 1.046 54 H CA 0.710 56.723 56.048 -0.058 0.000 1.470 54 H CB 1.454 31.204 29.762 -0.021 0.000 1.483 54 H HN 0.878 nan 8.280 nan 0.000 0.548 55 G N 3.416 112.106 108.800 -0.184 0.000 2.442 55 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 55 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 55 G C 1.631 176.592 174.900 0.102 0.000 1.141 55 G CA 0.564 45.470 45.100 -0.324 0.000 0.763 55 G HN 0.703 nan 8.290 nan 0.000 0.554 56 G N 0.677 109.728 108.800 0.418 0.000 2.484 56 G HA2 0.149 4.109 3.960 0.000 0.000 0.218 56 G HA3 0.149 4.109 3.960 0.000 0.000 0.218 56 G C 1.895 176.861 174.900 0.110 0.000 1.130 56 G CA 1.286 46.544 45.100 0.263 0.000 0.784 56 G HN 0.609 nan 8.290 nan 0.000 0.543 57 A N 0.597 123.476 122.820 0.099 0.000 1.968 57 A HA 0.133 4.453 4.320 0.000 0.000 0.217 57 A C 2.626 180.233 177.584 0.037 0.000 1.169 57 A CA 1.875 53.920 52.037 0.013 0.000 0.638 57 A CB -0.411 18.591 19.000 0.002 0.000 0.812 57 A HN 0.261 nan 8.150 nan 0.000 0.446 58 S N -0.383 115.358 115.700 0.068 0.000 2.382 58 S HA -0.125 4.345 4.470 0.000 0.000 0.228 58 S C 1.832 176.473 174.600 0.069 0.000 1.027 58 S CA 1.530 59.770 58.200 0.066 0.000 0.991 58 S CB -0.288 62.978 63.200 0.109 0.000 0.823 58 S HN 0.368 nan 8.310 nan 0.000 0.469 59 V N 1.021 120.992 119.914 0.096 0.000 2.591 59 V HA -0.062 4.058 4.120 0.000 0.000 0.249 59 V C 2.224 178.345 176.094 0.045 0.000 1.053 59 V CA 0.964 63.310 62.300 0.076 0.000 1.068 59 V CB -0.619 31.262 31.823 0.096 0.000 0.689 59 V HN 0.308 nan 8.190 nan 0.000 0.462 60 V N 0.063 119.997 119.914 0.033 0.000 2.255 60 V HA -0.266 3.854 4.120 0.000 0.000 0.247 60 V C 2.416 178.512 176.094 0.003 0.000 1.051 60 V CA 2.236 64.546 62.300 0.017 0.000 1.018 60 V CB -0.628 31.199 31.823 0.007 0.000 0.641 60 V HN 0.521 nan 8.190 nan 0.000 0.445 61 L N 1.049 122.266 121.223 -0.011 0.000 1.956 61 L HA -0.191 4.149 4.340 0.000 0.000 0.216 61 L C 2.501 179.347 176.870 -0.040 0.000 1.073 61 L CA 2.705 57.518 54.840 -0.044 0.000 0.762 61 L CB -1.329 40.703 42.059 -0.045 0.000 0.889 61 L HN 0.243 nan 8.230 nan 0.000 0.433 62 A N -0.862 121.952 122.820 -0.009 0.000 1.884 62 A HA -0.350 3.970 4.320 0.000 0.000 0.219 62 A C 2.366 179.956 177.584 0.009 0.000 1.197 62 A CA 2.308 54.348 52.037 0.005 0.000 0.637 62 A CB -1.018 17.998 19.000 0.027 0.000 0.827 62 A HN 0.686 nan 8.150 nan 0.000 0.450 63 E N -0.599 119.613 120.200 0.021 0.000 2.150 63 E HA -0.105 4.246 4.350 0.000 0.000 0.193 63 E C 2.158 178.767 176.600 0.014 0.000 0.985 63 E CA 0.977 57.392 56.400 0.025 0.000 0.814 63 E CB -0.053 29.670 29.700 0.037 0.000 0.752 63 E HN 0.585 nan 8.360 nan 0.000 0.466 64 S N 0.441 116.148 115.700 0.012 0.000 2.348 64 S HA -0.151 4.319 4.470 0.000 0.000 0.221 64 S C 1.902 176.548 174.600 0.077 0.000 1.033 64 S CA 1.196 59.420 58.200 0.040 0.000 1.010 64 S CB -0.184 63.024 63.200 0.013 0.000 0.891 64 S HN 0.304 nan 8.310 nan 0.000 0.442 65 I N 1.231 121.800 120.570 -0.002 0.000 2.202 65 I HA -0.119 4.051 4.170 0.000 0.000 0.242 65 I C 2.731 178.815 176.117 -0.055 0.000 1.091 65 I CA 1.173 62.488 61.300 0.025 0.000 1.368 65 I CB -1.027 36.929 38.000 -0.073 0.000 1.058 65 I HN 0.367 nan 8.210 nan 0.000 0.410 66 G N 0.408 109.138 108.800 -0.117 0.000 2.446 66 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 66 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 66 G C 1.756 176.452 174.900 -0.339 0.000 1.168 66 G CA 1.061 45.977 45.100 -0.306 0.000 0.771 66 G HN 0.365 nan 8.290 nan 0.000 0.551 67 S N 0.237 115.872 115.700 -0.109 0.000 2.359 67 S HA -0.212 4.258 4.470 0.000 0.000 0.222 67 S C 2.710 177.291 174.600 -0.032 0.000 1.038 67 S CA 2.135 60.311 58.200 -0.040 0.000 1.051 67 S CB -0.718 62.484 63.200 0.003 0.000 0.944 67 S HN 0.584 nan 8.310 nan 0.000 0.433 68 V N 0.882 120.779 119.914 -0.027 0.000 2.358 68 V HA -0.057 4.063 4.120 0.000 0.000 0.246 68 V C 2.397 178.493 176.094 0.005 0.000 1.047 68 V CA 1.513 63.813 62.300 -0.000 0.000 1.035 68 V CB -1.626 30.150 31.823 -0.077 0.000 0.658 68 V HN 0.426 nan 8.190 nan 0.000 0.452 69 A N 1.535 124.257 122.820 -0.163 0.000 1.892 69 A HA -0.061 4.259 4.320 0.000 0.000 0.218 69 A C 2.437 179.928 177.584 -0.155 0.000 1.188 69 A CA 2.477 54.371 52.037 -0.238 0.000 0.631 69 A CB -1.655 16.902 19.000 -0.738 0.000 0.822 69 A HN 0.773 nan 8.150 nan 0.000 0.447 70 G N -1.842 106.788 108.800 -0.283 0.000 2.418 70 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 70 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 70 G C 1.540 176.619 174.900 0.299 0.000 1.158 70 G CA 1.297 46.601 45.100 0.340 0.000 0.771 70 G HN 0.629 nan 8.290 nan 0.000 0.545 71 Y N 1.372 121.724 120.300 0.087 0.000 2.128 71 Y HA -0.075 4.475 4.550 0.000 0.000 0.284 71 Y C 2.460 178.420 175.900 0.101 0.000 1.154 71 Y CA 1.406 59.548 58.100 0.071 0.000 1.149 71 Y CB -0.399 38.063 38.460 0.003 0.000 0.976 71 Y HN 0.099 nan 8.280 nan 0.000 0.505 72 L N -0.819 120.405 121.223 0.001 0.000 2.447 72 L HA -0.252 4.088 4.340 0.000 0.000 0.225 72 L C 1.767 178.752 176.870 0.192 0.000 1.148 72 L CA 0.830 55.659 54.840 -0.017 0.000 0.808 72 L CB -0.668 41.396 42.059 0.008 0.000 0.928 72 L HN 0.384 nan 8.230 nan 0.000 0.448 73 C N -1.029 118.418 119.300 0.244 0.000 2.855 73 C HA 0.117 4.577 4.460 0.000 0.000 0.279 73 C C 1.805 176.840 174.990 0.075 0.000 1.270 73 C CA 0.033 59.183 59.018 0.219 0.000 1.702 73 C CB -1.068 26.857 27.740 0.309 0.000 1.949 73 C HN 0.562 nan 8.230 nan 0.000 0.618 74 T N -1.683 112.866 114.554 -0.010 0.000 2.906 74 T HA 0.592 4.942 4.350 0.000 0.000 0.283 74 T C -0.557 174.101 174.700 -0.071 0.000 1.098 74 T CA -0.320 61.760 62.100 -0.033 0.000 0.960 74 T CB 1.222 70.078 68.868 -0.021 0.000 1.776 74 T HN 0.366 nan 8.240 nan 0.000 0.594 75 E N -1.606 118.560 120.200 -0.056 0.000 2.433 75 E HA 0.492 4.842 4.350 0.000 0.000 0.278 75 E C 0.606 177.190 176.600 -0.027 0.000 0.976 75 E CA -0.641 55.730 56.400 -0.047 0.000 0.793 75 E CB 1.794 31.482 29.700 -0.020 0.000 1.311 75 E HN 1.019 nan 8.360 nan 0.000 0.460 76 G N 1.581 110.371 108.800 -0.017 0.000 2.685 76 G HA2 -0.399 3.561 3.960 0.000 0.000 0.357 76 G HA3 -0.399 3.561 3.960 0.000 0.000 0.357 76 G C 0.787 175.704 174.900 0.029 0.000 1.272 76 G CA 1.027 46.131 45.100 0.007 0.000 0.972 76 G HN 0.612 nan 8.290 nan 0.000 0.550 77 E N 1.743 121.965 120.200 0.036 0.000 2.347 77 E HA 0.013 4.363 4.350 0.000 0.000 0.196 77 E C 1.747 178.390 176.600 0.071 0.000 1.008 77 E CA 0.492 56.924 56.400 0.054 0.000 0.852 77 E CB -0.191 29.533 29.700 0.041 0.000 0.783 77 E HN 0.697 nan 8.360 nan 0.000 0.505 78 Q N 0.823 120.658 119.800 0.058 0.000 2.369 78 Q HA 0.043 4.383 4.340 0.000 0.000 0.295 78 Q C -0.118 175.957 176.000 0.125 0.000 1.075 78 Q CA 1.030 56.875 55.803 0.071 0.000 0.941 78 Q CB 0.484 29.250 28.738 0.047 0.000 1.260 78 Q HN -0.071 nan 8.270 nan 0.000 0.417 79 K N 0.214 120.697 120.400 0.137 0.000 2.512 79 K HA 0.560 4.880 4.320 0.000 0.000 0.263 79 K C -1.212 175.486 176.600 0.165 0.000 0.966 79 K CA -0.778 55.626 56.287 0.194 0.000 0.851 79 K CB 2.042 34.626 32.500 0.140 0.000 1.395 79 K HN 0.464 nan 8.250 nan 0.000 0.440 80 V N -1.634 118.394 119.914 0.191 0.000 2.769 80 V HA 0.789 4.909 4.120 0.000 0.000 0.312 80 V C -0.804 175.368 176.094 0.129 0.000 1.058 80 V CA -0.724 61.676 62.300 0.168 0.000 0.952 80 V CB 1.723 33.673 31.823 0.212 0.000 1.019 80 V HN 0.502 nan 8.190 nan 0.000 0.445 81 V N 2.975 122.961 119.914 0.121 0.000 2.638 81 V HA 0.846 4.966 4.120 0.000 0.000 0.306 81 V C 0.602 176.759 176.094 0.105 0.000 1.052 81 V CA 0.323 62.680 62.300 0.094 0.000 0.885 81 V CB 1.657 33.525 31.823 0.075 0.000 0.999 81 V HN 1.483 nan 8.190 nan 0.000 0.424 82 G N 5.417 114.271 108.800 0.090 0.000 2.354 82 G HA2 0.408 4.368 3.960 0.000 0.000 0.266 82 G HA3 0.408 4.368 3.960 0.000 0.000 0.266 82 G C 0.346 175.297 174.900 0.085 0.000 1.242 82 G CA -0.195 44.964 45.100 0.097 0.000 0.923 82 G HN 0.809 nan 8.290 nan 0.000 0.476 83 L N 1.160 122.440 121.223 0.095 0.000 2.265 83 L HA 0.347 4.687 4.340 0.000 0.000 0.195 83 L C 1.062 177.971 176.870 0.066 0.000 1.083 83 L CA 0.590 55.475 54.840 0.076 0.000 0.798 83 L CB 0.140 42.247 42.059 0.080 0.000 0.989 83 L HN 0.603 nan 8.230 nan 0.000 0.472 84 E N -0.367 119.880 120.200 0.077 0.000 2.383 84 E HA 0.618 4.968 4.350 0.000 0.000 0.275 84 E C -1.398 175.247 176.600 0.075 0.000 0.918 84 E CA -0.553 55.886 56.400 0.065 0.000 0.764 84 E CB 2.850 32.583 29.700 0.055 0.000 1.252 84 E HN 0.098 nan 8.360 nan 0.000 0.449 85 I N 2.732 123.338 120.570 0.060 0.000 2.913 85 I HA 0.588 4.758 4.170 0.000 0.000 0.302 85 I C -2.027 174.114 176.117 0.040 0.000 1.246 85 I CA -0.714 60.623 61.300 0.060 0.000 1.010 85 I CB 1.839 39.877 38.000 0.064 0.000 1.259 85 I HN 0.875 nan 8.210 nan 0.000 0.434 86 N N 4.980 123.697 118.700 0.029 0.000 2.708 86 N HA 0.899 5.639 4.740 0.000 0.000 0.257 86 N C -1.734 173.759 175.510 -0.027 0.000 1.373 86 N CA -0.649 52.401 53.050 -0.001 0.000 0.843 86 N CB 2.230 40.714 38.487 -0.005 0.000 1.503 86 N HN 0.775 nan 8.380 nan 0.000 0.504 87 A N 0.575 123.341 122.820 -0.089 0.000 2.577 87 A HA 0.664 4.984 4.320 0.000 0.000 0.297 87 A C -1.864 175.518 177.584 -0.337 0.000 1.060 87 A CA -0.860 51.077 52.037 -0.167 0.000 0.697 87 A CB 1.000 19.922 19.000 -0.131 0.000 1.281 87 A HN 0.741 nan 8.150 nan 0.000 0.402 88 N N 1.601 120.122 118.700 -0.297 0.000 2.372 88 N HA 0.553 5.293 4.740 0.000 0.000 0.291 88 N C -1.298 174.028 175.510 -0.305 0.000 1.024 88 N CA -0.533 52.333 53.050 -0.307 0.000 0.873 88 N CB 0.993 39.395 38.487 -0.142 0.000 1.206 88 N HN 0.596 nan 8.380 nan 0.000 0.486 89 H N 1.259 120.312 119.070 -0.030 0.000 2.594 89 H HA 0.182 4.738 4.556 0.000 0.000 0.304 89 H C 0.870 176.177 175.328 -0.036 0.000 1.068 89 H CA -0.455 55.571 56.048 -0.036 0.000 1.308 89 H CB 0.954 30.697 29.762 -0.032 0.000 1.409 89 H HN 0.438 nan 8.280 nan 0.000 0.460 90 V N 1.056 121.001 119.914 0.052 0.000 3.635 90 V HA 0.359 4.479 4.120 0.000 0.000 0.266 90 V C 0.801 176.905 176.094 0.017 0.000 1.316 90 V CA 0.207 62.518 62.300 0.017 0.000 1.060 90 V CB 0.415 32.232 31.823 -0.010 0.000 0.820 90 V HN 0.507 nan 8.190 nan 0.000 0.447 91 R N 0.793 121.306 120.500 0.021 0.000 2.629 91 R HA 0.537 4.877 4.340 0.000 0.000 0.266 91 R C -0.711 175.593 176.300 0.007 0.000 1.051 91 R CA 0.334 56.441 56.100 0.012 0.000 0.895 91 R CB 2.286 32.593 30.300 0.013 0.000 1.246 91 R HN 0.484 nan 8.270 nan 0.000 0.459 92 S N 1.656 117.355 115.700 -0.002 0.000 2.672 92 S HA 0.856 5.326 4.470 0.000 0.000 0.276 92 S C -0.388 174.212 174.600 0.000 0.000 1.207 92 S CA -0.552 57.641 58.200 -0.012 0.000 1.002 92 S CB 1.929 65.116 63.200 -0.021 0.000 0.998 92 S HN 0.717 nan 8.310 nan 0.000 0.542 93 A N 0.679 123.498 122.820 -0.001 0.000 2.475 93 A HA 0.767 5.087 4.320 0.000 0.000 0.301 93 A C 0.268 177.858 177.584 0.010 0.000 1.059 93 A CA -1.171 50.872 52.037 0.009 0.000 0.710 93 A CB 1.181 20.189 19.000 0.013 0.000 1.288 93 A HN 1.018 nan 8.150 nan 0.000 0.408 94 R N 0.765 121.273 120.500 0.013 0.000 2.549 94 R HA 0.365 4.705 4.340 0.000 0.000 0.361 94 R C -0.046 176.262 176.300 0.013 0.000 0.969 94 R CA 0.344 56.453 56.100 0.015 0.000 1.158 94 R CB 0.469 30.780 30.300 0.018 0.000 1.456 94 R HN 0.799 nan 8.270 nan 0.000 0.540 95 E N -0.209 119.998 120.200 0.011 0.000 2.435 95 E HA 0.408 4.758 4.350 0.000 0.000 0.277 95 E C -0.246 176.358 176.600 0.007 0.000 1.106 95 E CA -0.724 55.681 56.400 0.007 0.000 0.868 95 E CB 0.408 30.113 29.700 0.007 0.000 1.454 95 E HN 0.053 nan 8.360 nan 0.000 0.452 96 G N 0.681 109.483 108.800 0.003 0.000 2.566 96 G HA2 -0.276 3.684 3.960 0.000 0.000 0.280 96 G HA3 -0.276 3.684 3.960 0.000 0.000 0.280 96 G C -0.554 174.347 174.900 0.002 0.000 1.225 96 G CA 0.407 45.509 45.100 0.004 0.000 0.966 96 G HN 0.682 nan 8.290 nan 0.000 0.560 97 R N -1.039 119.466 120.500 0.008 0.000 2.837 97 R HA 0.644 4.984 4.340 0.000 0.000 0.271 97 R C -0.373 175.941 176.300 0.023 0.000 0.993 97 R CA -0.396 55.708 56.100 0.006 0.000 0.931 97 R CB 2.424 32.724 30.300 0.001 0.000 1.206 97 R HN 1.076 nan 8.270 nan 0.000 0.474 98 V N -0.887 119.040 119.914 0.022 0.000 2.628 98 V HA 0.630 4.751 4.120 0.000 0.000 0.306 98 V C -0.381 175.744 176.094 0.053 0.000 1.045 98 V CA -1.047 61.281 62.300 0.047 0.000 0.905 98 V CB 1.721 33.563 31.823 0.032 0.000 0.997 98 V HN 0.748 nan 8.190 nan 0.000 0.436 99 R N 2.675 123.243 120.500 0.114 0.000 2.295 99 R HA 0.686 5.026 4.340 0.000 0.000 0.324 99 R C 0.049 176.458 176.300 0.181 0.000 0.968 99 R CA -0.127 56.048 56.100 0.125 0.000 0.837 99 R CB 1.400 31.781 30.300 0.136 0.000 1.133 99 R HN 1.147 nan 8.270 nan 0.000 0.450 100 G N 3.013 111.863 108.800 0.083 0.000 2.335 100 G HA2 0.419 4.379 3.960 0.000 0.000 0.314 100 G HA3 0.419 4.379 3.960 0.000 0.000 0.314 100 G C -0.958 174.006 174.900 0.107 0.000 1.129 100 G CA -0.465 44.679 45.100 0.073 0.000 0.912 100 G HN 0.428 nan 8.290 nan 0.000 0.443 101 V N 2.527 122.558 119.914 0.197 0.000 2.347 101 V HA 0.294 4.414 4.120 0.000 0.000 0.280 101 V C 0.041 176.231 176.094 0.160 0.000 1.021 101 V CA -0.936 61.477 62.300 0.189 0.000 0.847 101 V CB 1.228 33.216 31.823 0.275 0.000 0.990 101 V HN 0.832 nan 8.190 nan 0.000 0.444 102 C N 7.431 126.815 119.300 0.140 0.000 2.264 102 C HA 0.641 5.101 4.460 0.000 0.000 0.324 102 C C -0.001 175.139 174.990 0.251 0.000 1.267 102 C CA -0.694 58.431 59.018 0.179 0.000 1.618 102 C CB -0.601 27.210 27.740 0.118 0.000 2.278 102 C HN 0.959 nan 8.230 nan 0.000 0.499 103 K N 6.975 127.539 120.400 0.274 0.000 2.318 103 K HA 0.618 4.938 4.320 0.000 0.000 0.249 103 K C -2.646 174.114 176.600 0.267 0.000 0.942 103 K CA -1.473 54.956 56.287 0.237 0.000 0.808 103 K CB 2.384 34.958 32.500 0.124 0.000 1.189 103 K HN 0.517 nan 8.250 nan 0.000 0.428 104 P HA 0.163 nan 4.420 nan 0.000 0.282 104 P C -0.232 176.928 177.300 -0.235 0.000 1.249 104 P CA -0.318 62.577 63.100 -0.340 0.000 0.806 104 P CB 1.195 32.470 31.700 -0.709 0.000 0.984 105 L N 0.835 121.897 121.223 -0.268 0.000 2.500 105 L HA 0.224 4.564 4.340 0.000 0.000 0.219 105 L C 0.707 177.504 176.870 -0.121 0.000 1.057 105 L CA 0.516 55.276 54.840 -0.134 0.000 0.854 105 L CB -0.063 41.958 42.059 -0.065 0.000 1.078 105 L HN 0.565 nan 8.230 nan 0.000 0.480 106 H N -0.271 118.586 119.070 -0.356 0.000 3.099 106 H HA 0.456 5.012 4.556 0.000 0.000 0.342 106 H C -1.642 173.407 175.328 -0.465 0.000 1.054 106 H CA -0.525 55.318 56.048 -0.341 0.000 1.328 106 H CB 0.946 30.548 29.762 -0.267 0.000 1.876 106 H HN -0.116 nan 8.280 nan 0.000 0.495 107 L N 5.683 126.291 121.223 -1.024 0.000 2.366 107 L HA 0.601 4.941 4.340 0.000 0.000 0.266 107 L C 0.672 177.033 176.870 -0.847 0.000 1.010 107 L CA -0.372 53.955 54.840 -0.854 0.000 0.879 107 L CB 1.388 43.124 42.059 -0.538 0.000 1.228 107 L HN 0.818 nan 8.230 nan 0.000 0.439 108 G N 0.310 108.561 108.800 -0.914 0.000 2.642 108 G HA2 0.368 4.328 3.960 0.000 0.000 0.291 108 G HA3 0.368 4.328 3.960 0.000 0.000 0.291 108 G C 0.404 175.209 174.900 -0.158 0.000 1.345 108 G CA -0.248 44.616 45.100 -0.394 0.000 1.043 108 G HN 0.481 nan 8.290 nan 0.000 0.528 109 S N -1.132 114.552 115.700 -0.026 0.000 2.602 109 S HA 0.380 4.850 4.470 0.000 0.000 0.246 109 S C 0.998 175.635 174.600 0.063 0.000 1.009 109 S CA -0.439 57.766 58.200 0.009 0.000 1.052 109 S CB 0.254 63.462 63.200 0.013 0.000 0.778 109 S HN 0.416 nan 8.310 nan 0.000 0.455 110 R N 0.313 120.880 120.500 0.112 0.000 2.700 110 R HA 0.129 4.469 4.340 0.000 0.000 0.151 110 R C -0.409 176.040 176.300 0.248 0.000 0.918 110 R CA 0.666 56.867 56.100 0.170 0.000 1.891 110 R CB 0.532 30.947 30.300 0.193 0.000 1.667 110 R HN 0.775 nan 8.270 nan 0.000 0.523 111 H N -0.665 118.447 119.070 0.071 0.000 3.014 111 H HA 0.537 5.093 4.556 0.000 0.000 0.337 111 H C -1.363 174.001 175.328 0.061 0.000 1.320 111 H CA -0.672 55.427 56.048 0.084 0.000 1.128 111 H CB 1.143 30.962 29.762 0.094 0.000 1.862 111 H HN -0.117 nan 8.280 nan 0.000 0.536 112 Q N 0.584 120.321 119.800 -0.105 0.000 2.456 112 Q HA 0.676 5.016 4.340 0.000 0.000 0.283 112 Q C -1.255 174.655 176.000 -0.149 0.000 1.084 112 Q CA -1.363 54.268 55.803 -0.287 0.000 0.801 112 Q CB 3.690 32.300 28.738 -0.212 0.000 1.434 112 Q HN 0.372 nan 8.270 nan 0.000 0.419 113 V N 1.065 120.792 119.914 -0.310 0.000 2.525 113 V HA 0.452 4.572 4.120 0.000 0.000 0.299 113 V C -1.498 174.403 176.094 -0.321 0.000 1.034 113 V CA -0.710 61.509 62.300 -0.135 0.000 0.863 113 V CB 0.830 32.643 31.823 -0.017 0.000 0.999 113 V HN 0.648 nan 8.190 nan 0.000 0.423 114 W N 2.598 123.925 121.300 0.045 0.000 2.627 114 W HA 0.724 5.384 4.660 -0.000 0.000 0.339 114 W C 0.035 176.576 176.519 0.037 0.000 1.058 114 W CA -0.477 56.891 57.345 0.039 0.000 1.223 114 W CB 1.519 31.013 29.460 0.057 0.000 1.389 114 W HN 0.484 nan 8.180 nan 0.000 0.541 115 Q N 2.456 122.426 119.800 0.284 0.000 2.331 115 Q HA 0.628 4.968 4.340 0.000 0.000 0.267 115 Q C -1.568 174.538 176.000 0.177 0.000 1.006 115 Q CA -0.649 55.257 55.803 0.172 0.000 0.818 115 Q CB 1.122 29.921 28.738 0.102 0.000 1.276 115 Q HN 0.492 nan 8.270 nan 0.000 0.450 116 I N 3.161 123.802 120.570 0.119 0.000 2.436 116 I HA 0.307 4.477 4.170 0.000 0.000 0.289 116 I C -0.693 175.435 176.117 0.018 0.000 1.010 116 I CA -0.249 61.103 61.300 0.087 0.000 1.098 116 I CB 2.040 40.079 38.000 0.065 0.000 1.266 116 I HN 0.577 nan 8.210 nan 0.000 0.434 117 E N 6.535 126.739 120.200 0.006 0.000 2.171 117 E HA 0.623 4.973 4.350 0.000 0.000 0.271 117 E C -0.975 175.432 176.600 -0.322 0.000 0.916 117 E CA -0.604 55.681 56.400 -0.193 0.000 0.774 117 E CB 2.407 32.008 29.700 -0.165 0.000 1.128 117 E HN 0.423 nan 8.360 nan 0.000 0.403 118 I N 3.620 123.910 120.570 -0.466 0.000 2.378 118 I HA 0.360 4.530 4.170 0.000 0.000 0.291 118 I C -0.803 175.025 176.117 -0.482 0.000 0.992 118 I CA -0.647 60.472 61.300 -0.301 0.000 1.154 118 I CB 0.559 38.489 38.000 -0.117 0.000 1.315 118 I HN 0.357 nan 8.210 nan 0.000 0.448 119 F N 3.074 123.035 119.950 0.019 0.000 2.538 119 F HA 0.397 4.924 4.527 0.000 0.000 0.325 119 F C 0.284 176.092 175.800 0.013 0.000 1.066 119 F CA -1.100 56.911 58.000 0.019 0.000 0.946 119 F CB 0.921 39.932 39.000 0.019 0.000 1.199 119 F HN 0.435 nan 8.300 nan 0.000 0.473 120 D N -0.360 120.162 120.400 0.203 0.000 2.383 120 D HA 0.076 4.716 4.640 0.000 0.000 0.248 120 D C 0.890 177.254 176.300 0.107 0.000 1.170 120 D CA -0.533 53.536 54.000 0.115 0.000 0.977 120 D CB 0.291 41.138 40.800 0.078 0.000 1.120 120 D HN 0.798 nan 8.370 nan 0.000 0.481 121 E N -0.112 120.127 120.200 0.065 0.000 2.393 121 E HA -0.263 4.088 4.350 0.000 0.000 0.201 121 E C 0.544 177.167 176.600 0.038 0.000 1.025 121 E CA 0.952 57.379 56.400 0.045 0.000 0.856 121 E CB -0.316 29.401 29.700 0.029 0.000 0.771 121 E HN 0.437 nan 8.360 nan 0.000 0.526 122 K N -0.014 120.416 120.400 0.049 0.000 2.437 122 K HA 0.167 4.487 4.320 0.000 0.000 0.205 122 K C 0.713 177.339 176.600 0.043 0.000 1.026 122 K CA 0.318 56.627 56.287 0.038 0.000 1.153 122 K CB 0.818 33.341 32.500 0.037 0.000 0.863 122 K HN 0.291 nan 8.250 nan 0.000 0.502 123 G N 2.280 111.114 108.800 0.056 0.000 2.153 123 G HA2 -0.325 3.635 3.960 0.000 0.000 0.252 123 G HA3 -0.325 3.635 3.960 0.000 0.000 0.252 123 G C -0.215 174.777 174.900 0.153 0.000 0.994 123 G CA 0.090 45.207 45.100 0.029 0.000 0.698 123 G HN 0.305 nan 8.290 nan 0.000 0.521 124 R N -0.705 119.923 120.500 0.214 0.000 2.312 124 R HA 0.545 4.885 4.340 0.000 0.000 0.311 124 R C 0.357 176.838 176.300 0.303 0.000 1.004 124 R CA -0.985 55.253 56.100 0.230 0.000 0.902 124 R CB 1.244 31.615 30.300 0.118 0.000 1.073 124 R HN 0.201 nan 8.270 nan 0.000 0.457 125 L N 2.707 124.081 121.223 0.253 0.000 2.513 125 L HA -0.011 4.329 4.340 0.000 0.000 0.272 125 L C 0.026 176.840 176.870 -0.093 0.000 1.187 125 L CA 0.614 55.394 54.840 -0.101 0.000 0.895 125 L CB 0.703 42.700 42.059 -0.102 0.000 1.147 125 L HN 0.806 nan 8.230 nan 0.000 0.483 126 C N 3.031 122.231 119.300 -0.167 0.000 3.123 126 C HA 0.364 4.824 4.460 0.000 0.000 0.399 126 C C 0.474 175.434 174.990 -0.050 0.000 1.320 126 C CA -0.421 58.557 59.018 -0.066 0.000 1.949 126 C CB -0.313 27.409 27.740 -0.030 0.000 2.692 126 C HN 0.861 nan 8.230 nan 0.000 0.623 127 C N 0.715 119.943 119.300 -0.119 0.000 2.891 127 C HA 0.679 5.140 4.460 0.000 0.000 0.342 127 C C -0.766 174.143 174.990 -0.135 0.000 1.126 127 C CA -0.243 58.741 59.018 -0.057 0.000 1.322 127 C CB 0.798 28.568 27.740 0.050 0.000 1.763 127 C HN 0.361 nan 8.230 nan 0.000 0.491 128 S N 3.392 119.028 115.700 -0.108 0.000 2.552 128 S HA 0.803 5.273 4.470 0.000 0.000 0.314 128 S C -0.680 173.881 174.600 -0.065 0.000 1.099 128 S CA -0.098 58.045 58.200 -0.094 0.000 1.070 128 S CB 1.201 64.353 63.200 -0.081 0.000 0.998 128 S HN 1.303 nan 8.310 nan 0.000 0.474 129 S N 3.848 119.531 115.700 -0.029 0.000 2.570 129 S HA 0.821 5.291 4.470 0.000 0.000 0.286 129 S C -1.437 173.187 174.600 0.040 0.000 1.099 129 S CA -0.806 57.393 58.200 -0.003 0.000 0.913 129 S CB 1.261 64.467 63.200 0.010 0.000 1.085 129 S HN 0.685 nan 8.310 nan 0.000 0.480 130 R N 1.273 121.803 120.500 0.049 0.000 2.561 130 R HA 0.683 5.023 4.340 0.000 0.000 0.297 130 R C -1.521 174.844 176.300 0.110 0.000 0.969 130 R CA -0.542 55.609 56.100 0.085 0.000 0.879 130 R CB 1.520 31.856 30.300 0.060 0.000 1.178 130 R HN 0.611 nan 8.270 nan 0.000 0.445 131 L N 1.214 122.541 121.223 0.174 0.000 2.341 131 L HA 0.649 4.989 4.340 0.000 0.000 0.278 131 L C -0.945 176.065 176.870 0.233 0.000 1.005 131 L CA 0.175 55.131 54.840 0.194 0.000 0.818 131 L CB 2.373 44.564 42.059 0.220 0.000 1.259 131 L HN 0.589 nan 8.230 nan 0.000 0.418 132 T N 3.325 117.991 114.554 0.187 0.000 2.770 132 T HA 0.634 4.984 4.350 0.000 0.000 0.283 132 T C -0.185 174.640 174.700 0.209 0.000 0.988 132 T CA -0.357 61.861 62.100 0.196 0.000 0.957 132 T CB 0.992 69.953 68.868 0.155 0.000 0.930 132 T HN 0.809 nan 8.240 nan 0.000 0.443 133 T N 0.047 114.751 114.554 0.248 0.000 2.932 133 T HA 0.858 5.208 4.350 0.000 0.000 0.289 133 T C -0.460 174.372 174.700 0.220 0.000 1.039 133 T CA -1.058 61.181 62.100 0.232 0.000 1.024 133 T CB 1.827 70.873 68.868 0.296 0.000 1.090 133 T HN 0.643 nan 8.240 nan 0.000 0.496 134 A N 1.639 124.566 122.820 0.178 0.000 2.350 134 A HA 0.765 5.085 4.320 0.000 0.000 0.324 134 A C -0.359 177.311 177.584 0.144 0.000 1.118 134 A CA -1.083 51.051 52.037 0.162 0.000 0.783 134 A CB 0.622 19.691 19.000 0.115 0.000 1.236 134 A HN 0.908 nan 8.150 nan 0.000 0.457 135 I N 2.918 123.568 120.570 0.133 0.000 2.297 135 I HA 0.237 4.407 4.170 0.000 0.000 0.291 135 I C -0.669 175.501 176.117 0.089 0.000 1.033 135 I CA 0.005 61.371 61.300 0.110 0.000 1.253 135 I CB 0.780 38.835 38.000 0.093 0.000 1.396 135 I HN 0.464 nan 8.210 nan 0.000 0.476 136 L N 6.243 127.517 121.223 0.086 0.000 2.309 136 L HA 0.447 4.787 4.340 0.000 0.000 0.282 136 L C 0.458 177.366 176.870 0.063 0.000 1.036 136 L CA -0.859 54.022 54.840 0.069 0.000 0.806 136 L CB 1.214 43.312 42.059 0.065 0.000 1.220 136 L HN 0.496 nan 8.230 nan 0.000 0.429 137 E N 0.000 120.230 120.200 0.050 0.000 2.725 137 E HA 0.000 4.350 4.350 0.000 0.000 0.291 137 E CA 0.000 56.426 56.400 0.043 0.000 0.976 137 E CB 0.000 29.721 29.700 0.035 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440