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 2r4i_1_C DATA FIRST_RESID 2 DATA SEQUENCE NQRDVILDCE KKLLTAIQNN DVESLEVLLH DDLLFIIPSG ETVTKETDIA DATA SEQUENCE AYSSGKIALR AVVPSDYIIR IIHDTVVVSV NIEIKGEYXE HTLDNTFRYL DATA SEQUENCE RVWKLFDGNW KVIAGSCTAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.461 175.510 -0.082 0.000 1.280 2 N CA 0.000 53.017 53.050 -0.056 0.000 0.885 2 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 3 Q N 0.910 120.661 119.800 -0.081 0.000 2.224 3 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 3 Q C 1.593 177.436 176.000 -0.260 0.000 0.970 3 Q CA 0.893 56.613 55.803 -0.138 0.000 0.865 3 Q CB 0.226 28.920 28.738 -0.074 0.000 0.922 3 Q HN 0.600 nan 8.270 nan 0.000 0.445 4 R N 0.854 121.233 120.500 -0.203 0.000 2.081 4 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 4 R C 1.209 177.349 176.300 -0.267 0.000 1.131 4 R CA 1.646 57.606 56.100 -0.233 0.000 0.960 4 R CB 0.109 30.314 30.300 -0.159 0.000 0.856 4 R HN 0.086 nan 8.270 nan 0.000 0.436 5 D N -0.142 120.134 120.400 -0.208 0.000 2.144 5 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 5 D C 1.908 178.060 176.300 -0.247 0.000 0.984 5 D CA 1.010 54.889 54.000 -0.200 0.000 0.834 5 D CB -0.067 40.652 40.800 -0.135 0.000 0.955 5 D HN 0.067 nan 8.370 nan 0.000 0.465 6 V N 1.190 120.946 119.914 -0.263 0.000 2.295 6 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 6 V C 2.376 178.168 176.094 -0.503 0.000 1.049 6 V CA 1.015 63.132 62.300 -0.306 0.000 1.024 6 V CB -0.241 31.432 31.823 -0.250 0.000 0.648 6 V HN 0.215 nan 8.190 nan 0.000 0.447 7 I N -0.383 119.793 120.570 -0.658 0.000 2.286 7 I HA -0.203 3.966 4.170 -0.000 0.000 0.248 7 I C 2.355 178.069 176.117 -0.671 0.000 1.115 7 I CA 1.671 62.456 61.300 -0.857 0.000 1.392 7 I CB -0.988 36.509 38.000 -0.839 0.000 1.065 7 I HN 0.296 nan 8.210 nan 0.000 0.418 8 L N 0.376 121.292 121.223 -0.513 0.000 2.131 8 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 8 L C 2.226 178.888 176.870 -0.347 0.000 1.092 8 L CA 1.580 56.134 54.840 -0.475 0.000 0.759 8 L CB -0.542 41.274 42.059 -0.405 0.000 0.903 8 L HN 0.241 nan 8.230 nan 0.000 0.435 9 D N -0.790 119.426 120.400 -0.307 0.000 2.123 9 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 9 D C 2.223 178.383 176.300 -0.233 0.000 0.976 9 D CA 1.073 54.943 54.000 -0.217 0.000 0.831 9 D CB 0.025 40.724 40.800 -0.168 0.000 0.974 9 D HN 0.279 nan 8.370 nan 0.000 0.469 10 C N 0.833 119.897 119.300 -0.392 0.000 2.413 10 C HA -0.064 4.395 4.460 -0.000 0.000 0.276 10 C C 2.504 177.323 174.990 -0.286 0.000 1.248 10 C CA 0.494 59.223 59.018 -0.482 0.000 1.742 10 C CB -0.862 26.198 27.740 -1.134 0.000 2.017 10 C HN 0.418 nan 8.230 nan 0.000 0.481 11 E N 0.816 120.839 120.200 -0.295 0.000 2.058 11 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 11 E C 2.413 179.041 176.600 0.047 0.000 0.997 11 E CA 1.433 57.846 56.400 0.021 0.000 0.801 11 E CB -0.437 29.242 29.700 -0.034 0.000 0.746 11 E HN 0.616 nan 8.360 nan 0.000 0.450 12 K N 1.277 121.656 120.400 -0.035 0.000 2.057 12 K HA -0.150 4.169 4.320 -0.000 0.000 0.207 12 K C 2.004 178.610 176.600 0.010 0.000 1.049 12 K CA 1.393 57.677 56.287 -0.006 0.000 0.931 12 K CB -0.172 32.305 32.500 -0.038 0.000 0.714 12 K HN 0.165 nan 8.250 nan 0.000 0.440 13 K N -0.089 120.316 120.400 0.008 0.000 2.057 13 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 13 K C 2.222 178.860 176.600 0.062 0.000 1.050 13 K CA 1.453 57.759 56.287 0.031 0.000 0.935 13 K CB -0.364 32.158 32.500 0.036 0.000 0.715 13 K HN 0.175 nan 8.250 nan 0.000 0.439 14 L N 1.609 122.907 121.223 0.126 0.000 2.017 14 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 14 L C 1.922 178.814 176.870 0.036 0.000 1.073 14 L CA 1.560 56.481 54.840 0.136 0.000 0.745 14 L CB -0.358 41.870 42.059 0.282 0.000 0.894 14 L HN 0.104 nan 8.230 nan 0.000 0.432 15 L N -1.394 119.850 121.223 0.034 0.000 2.093 15 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 15 L C 2.341 179.200 176.870 -0.018 0.000 1.085 15 L CA 1.530 56.363 54.840 -0.011 0.000 0.755 15 L CB -1.185 40.875 42.059 0.001 0.000 0.904 15 L HN 0.269 nan 8.230 nan 0.000 0.435 16 T N 0.169 114.721 114.554 -0.005 0.000 2.684 16 T HA -0.189 4.160 4.350 -0.000 0.000 0.267 16 T C 2.052 176.735 174.700 -0.028 0.000 1.036 16 T CA 1.477 63.572 62.100 -0.009 0.000 1.148 16 T CB -0.221 68.646 68.868 -0.001 0.000 0.863 16 T HN 0.456 nan 8.240 nan 0.000 0.436 17 A N 0.892 123.688 122.820 -0.040 0.000 1.902 17 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 17 A C 2.289 179.775 177.584 -0.164 0.000 1.181 17 A CA 1.164 53.153 52.037 -0.081 0.000 0.623 17 A CB -0.746 18.212 19.000 -0.070 0.000 0.818 17 A HN 0.518 nan 8.150 nan 0.000 0.443 18 I N -0.842 119.621 120.570 -0.178 0.000 2.179 18 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 18 I C 2.825 178.908 176.117 -0.057 0.000 1.088 18 I CA 1.874 63.037 61.300 -0.228 0.000 1.357 18 I CB -0.354 37.573 38.000 -0.122 0.000 1.051 18 I HN 0.504 nan 8.210 nan 0.000 0.409 19 Q N 1.153 120.939 119.800 -0.023 0.000 2.096 19 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 19 Q C 1.532 177.542 176.000 0.017 0.000 0.982 19 Q CA 1.980 57.792 55.803 0.014 0.000 0.850 19 Q CB -0.082 28.660 28.738 0.007 0.000 0.901 19 Q HN 0.574 nan 8.270 nan 0.000 0.422 20 N N 0.233 118.929 118.700 -0.008 0.000 2.461 20 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 20 N C -0.594 174.915 175.510 -0.001 0.000 1.134 20 N CA 0.138 53.186 53.050 -0.002 0.000 0.878 20 N CB 0.279 38.760 38.487 -0.011 0.000 0.972 20 N HN 0.228 nan 8.380 nan 0.000 0.456 21 N N 1.332 120.025 118.700 -0.011 0.000 2.721 21 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 21 N C -1.032 174.455 175.510 -0.038 0.000 1.072 21 N CA 0.926 53.980 53.050 0.007 0.000 0.710 21 N CB -1.304 37.252 38.487 0.114 0.000 0.993 21 N HN 0.409 nan 8.380 nan 0.000 0.547 22 D N 0.293 120.639 120.400 -0.089 0.000 2.508 22 D HA 0.247 4.887 4.640 -0.000 0.000 0.224 22 D C 1.189 177.440 176.300 -0.082 0.000 1.171 22 D CA -0.285 53.679 54.000 -0.061 0.000 1.006 22 D CB 0.217 40.987 40.800 -0.049 0.000 1.073 22 D HN 0.023 nan 8.370 nan 0.000 0.513 23 V N 2.833 122.719 119.914 -0.048 0.000 2.407 23 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 23 V C 2.369 178.452 176.094 -0.019 0.000 1.055 23 V CA 1.711 63.993 62.300 -0.030 0.000 1.049 23 V CB -0.380 31.456 31.823 0.021 0.000 0.662 23 V HN 0.449 nan 8.190 nan 0.000 0.455 24 E N -0.401 119.792 120.200 -0.011 0.000 2.085 24 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 24 E C 2.430 179.029 176.600 -0.003 0.000 0.994 24 E CA 1.382 57.779 56.400 -0.005 0.000 0.801 24 E CB -0.581 29.118 29.700 -0.001 0.000 0.743 24 E HN 0.792 nan 8.360 nan 0.000 0.453 25 S N 0.340 116.035 115.700 -0.008 0.000 2.368 25 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 25 S C 2.032 176.638 174.600 0.009 0.000 1.029 25 S CA 0.905 59.108 58.200 0.005 0.000 0.988 25 S CB -0.285 62.915 63.200 -0.000 0.000 0.838 25 S HN 0.291 nan 8.310 nan 0.000 0.462 26 L N 1.124 122.331 121.223 -0.026 0.000 2.131 26 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 26 L C 2.640 179.513 176.870 0.005 0.000 1.092 26 L CA 1.180 56.005 54.840 -0.024 0.000 0.759 26 L CB -0.480 41.523 42.059 -0.093 0.000 0.903 26 L HN 0.259 nan 8.230 nan 0.000 0.435 27 E N 0.106 120.305 120.200 -0.001 0.000 2.153 27 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 27 E C 1.986 178.580 176.600 -0.010 0.000 0.988 27 E CA 1.155 57.551 56.400 -0.008 0.000 0.811 27 E CB 0.016 29.711 29.700 -0.009 0.000 0.746 27 E HN 0.236 nan 8.360 nan 0.000 0.466 28 V N 0.035 119.958 119.914 0.015 0.000 2.379 28 V HA -0.111 4.009 4.120 -0.000 0.000 0.243 28 V C 2.286 178.427 176.094 0.078 0.000 1.035 28 V CA 1.228 63.549 62.300 0.035 0.000 1.035 28 V CB -0.346 31.507 31.823 0.050 0.000 0.673 28 V HN 0.258 nan 8.190 nan 0.000 0.457 29 L N -0.352 120.936 121.223 0.109 0.000 2.217 29 L HA 0.038 4.378 4.340 -0.000 0.000 0.211 29 L C 0.720 177.653 176.870 0.105 0.000 1.107 29 L CA 0.828 55.782 54.840 0.190 0.000 0.783 29 L CB -0.204 41.991 42.059 0.227 0.000 0.919 29 L HN 0.226 nan 8.230 nan 0.000 0.442 30 L N -0.151 121.096 121.223 0.041 0.000 2.275 30 L HA 0.243 4.583 4.340 -0.000 0.000 0.288 30 L C 0.278 177.123 176.870 -0.043 0.000 1.046 30 L CA -0.525 54.315 54.840 0.001 0.000 0.805 30 L CB 0.902 42.980 42.059 0.031 0.000 1.193 30 L HN 0.068 nan 8.230 nan 0.000 0.426 31 H N 3.365 122.340 119.070 -0.157 0.000 2.764 31 H HA -0.015 4.541 4.556 -0.000 0.000 0.341 31 H C 0.194 175.392 175.328 -0.217 0.000 1.072 31 H CA -0.047 55.853 56.048 -0.246 0.000 1.444 31 H CB 1.375 30.944 29.762 -0.321 0.000 1.458 31 H HN 0.667 nan 8.280 nan 0.000 0.572 32 D N 2.672 122.751 120.400 -0.535 0.000 2.172 32 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 32 D C 0.480 176.727 176.300 -0.089 0.000 0.999 32 D CA 1.400 55.233 54.000 -0.278 0.000 0.856 32 D CB 0.140 40.745 40.800 -0.324 0.000 0.934 32 D HN 0.608 nan 8.370 nan 0.000 0.453 33 D N 0.233 120.712 120.400 0.131 0.000 2.427 33 D HA 0.089 4.729 4.640 -0.000 0.000 0.224 33 D C 0.564 176.857 176.300 -0.012 0.000 1.157 33 D CA -0.251 53.798 54.000 0.082 0.000 0.828 33 D CB -0.121 40.753 40.800 0.124 0.000 0.974 33 D HN 0.235 nan 8.370 nan 0.000 0.498 34 L N -1.161 120.010 121.223 -0.087 0.000 2.473 34 L HA 0.335 4.675 4.340 -0.000 0.000 0.268 34 L C -0.438 176.247 176.870 -0.309 0.000 1.215 34 L CA -0.078 54.601 54.840 -0.268 0.000 0.823 34 L CB 0.387 42.147 42.059 -0.497 0.000 1.099 34 L HN -0.205 nan 8.230 nan 0.000 0.483 35 L N 1.978 123.006 121.223 -0.324 0.000 2.410 35 L HA 0.581 4.921 4.340 -0.000 0.000 0.270 35 L C -1.127 175.630 176.870 -0.189 0.000 0.983 35 L CA -0.244 54.466 54.840 -0.218 0.000 0.822 35 L CB 1.751 43.762 42.059 -0.080 0.000 1.285 35 L HN 0.489 nan 8.230 nan 0.000 0.409 36 F N 2.911 122.863 119.950 0.004 0.000 2.532 36 F HA 0.594 5.121 4.527 -0.000 0.000 0.321 36 F C 0.081 175.878 175.800 -0.004 0.000 1.089 36 F CA -0.901 57.102 58.000 0.005 0.000 0.926 36 F CB 1.923 40.933 39.000 0.016 0.000 1.168 36 F HN 0.139 nan 8.300 nan 0.000 0.459 37 I N 4.716 125.406 120.570 0.199 0.000 2.377 37 I HA 0.505 4.675 4.170 -0.000 0.000 0.293 37 I C -0.209 175.920 176.117 0.019 0.000 0.987 37 I CA -0.823 60.527 61.300 0.083 0.000 1.185 37 I CB 1.670 39.700 38.000 0.050 0.000 1.341 37 I HN 0.508 nan 8.210 nan 0.000 0.455 38 I N 3.180 123.748 120.570 -0.003 0.000 2.982 38 I HA 0.521 4.691 4.170 -0.000 0.000 0.312 38 I C -2.154 173.936 176.117 -0.045 0.000 1.041 38 I CA -2.291 58.976 61.300 -0.054 0.000 1.053 38 I CB 1.277 39.249 38.000 -0.046 0.000 1.248 38 I HN 0.232 nan 8.210 nan 0.000 0.471 39 P HA -0.143 nan 4.420 nan 0.000 0.219 39 P C 1.442 178.733 177.300 -0.015 0.000 1.146 39 P CA 1.587 64.673 63.100 -0.024 0.000 0.808 39 P CB 0.008 31.710 31.700 0.004 0.000 0.779 40 S N -2.062 113.630 115.700 -0.014 0.000 2.515 40 S HA 0.108 4.578 4.470 -0.000 0.000 0.231 40 S C 1.795 176.395 174.600 -0.001 0.000 0.987 40 S CA 0.855 59.052 58.200 -0.005 0.000 0.936 40 S CB -1.206 61.995 63.200 0.002 0.000 0.766 40 S HN 0.299 nan 8.310 nan 0.000 0.528 41 G N 0.583 109.382 108.800 -0.002 0.000 2.194 41 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.236 41 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.236 41 G C -0.188 174.717 174.900 0.009 0.000 0.987 41 G CA 0.022 45.124 45.100 0.003 0.000 0.635 41 G HN 0.592 nan 8.290 nan 0.000 0.520 42 E N 1.027 121.234 120.200 0.011 0.000 2.398 42 E HA 0.393 4.743 4.350 -0.000 0.000 0.263 42 E C -0.150 176.468 176.600 0.030 0.000 1.046 42 E CA 0.562 56.972 56.400 0.018 0.000 0.908 42 E CB 0.525 30.236 29.700 0.017 0.000 0.963 42 E HN 0.158 nan 8.360 nan 0.000 0.431 43 T N 2.068 116.641 114.554 0.032 0.000 2.767 43 T HA 0.335 4.685 4.350 -0.000 0.000 0.284 43 T C -0.339 174.391 174.700 0.049 0.000 0.973 43 T CA -0.613 61.514 62.100 0.044 0.000 0.996 43 T CB 0.913 69.797 68.868 0.026 0.000 0.927 43 T HN 0.106 nan 8.240 nan 0.000 0.456 44 V N 3.882 123.848 119.914 0.086 0.000 2.513 44 V HA 0.592 4.712 4.120 -0.000 0.000 0.299 44 V C 0.783 176.906 176.094 0.049 0.000 1.035 44 V CA -1.005 61.352 62.300 0.094 0.000 0.889 44 V CB 1.858 33.779 31.823 0.165 0.000 0.988 44 V HN 1.071 nan 8.190 nan 0.000 0.440 45 T N 0.470 115.033 114.554 0.016 0.000 2.881 45 T HA 0.326 4.676 4.350 -0.000 0.000 0.278 45 T C 1.038 175.722 174.700 -0.027 0.000 0.982 45 T CA -0.447 61.627 62.100 -0.044 0.000 0.989 45 T CB 1.389 70.239 68.868 -0.030 0.000 1.058 45 T HN 0.653 nan 8.240 nan 0.000 0.529 46 K N 0.305 120.658 120.400 -0.079 0.000 2.074 46 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 46 K C 2.321 178.939 176.600 0.029 0.000 1.048 46 K CA 1.883 58.153 56.287 -0.030 0.000 0.926 46 K CB -0.336 32.120 32.500 -0.072 0.000 0.713 46 K HN 0.610 nan 8.250 nan 0.000 0.444 47 E N -0.312 119.892 120.200 0.007 0.000 2.051 47 E HA -0.138 4.211 4.350 -0.000 0.000 0.192 47 E C 2.097 178.721 176.600 0.039 0.000 0.991 47 E CA 1.792 58.203 56.400 0.018 0.000 0.799 47 E CB -0.815 28.886 29.700 0.001 0.000 0.748 47 E HN 0.578 nan 8.360 nan 0.000 0.449 48 T N 0.349 114.926 114.554 0.039 0.000 2.777 48 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 48 T C 1.801 176.541 174.700 0.067 0.000 1.040 48 T CA 1.578 63.703 62.100 0.042 0.000 1.141 48 T CB -0.508 68.382 68.868 0.036 0.000 0.868 48 T HN 0.356 nan 8.240 nan 0.000 0.444 49 D N 0.846 121.320 120.400 0.122 0.000 2.092 49 D HA -0.070 4.570 4.640 -0.000 0.000 0.193 49 D C 1.980 178.418 176.300 0.230 0.000 0.994 49 D CA 1.048 55.164 54.000 0.194 0.000 0.828 49 D CB -0.276 40.741 40.800 0.361 0.000 0.963 49 D HN 0.334 nan 8.370 nan 0.000 0.450 50 I N 0.288 120.990 120.570 0.220 0.000 2.315 50 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 50 I C 2.429 178.655 176.117 0.181 0.000 1.117 50 I CA 0.899 62.342 61.300 0.239 0.000 1.404 50 I CB -0.351 37.727 38.000 0.130 0.000 1.071 50 I HN 0.076 nan 8.210 nan 0.000 0.419 51 A N 0.884 123.763 122.820 0.098 0.000 1.940 51 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 51 A C 2.549 180.150 177.584 0.029 0.000 1.176 51 A CA 1.816 53.887 52.037 0.056 0.000 0.631 51 A CB -0.688 18.331 19.000 0.031 0.000 0.814 51 A HN 0.442 nan 8.150 nan 0.000 0.446 52 A N -1.308 121.502 122.820 -0.017 0.000 1.933 52 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 52 A C 2.041 179.515 177.584 -0.183 0.000 1.175 52 A CA 1.574 53.529 52.037 -0.136 0.000 0.628 52 A CB -0.767 18.086 19.000 -0.246 0.000 0.814 52 A HN 0.603 nan 8.150 nan 0.000 0.444 53 Y N 0.538 120.848 120.300 0.016 0.000 2.314 53 Y HA -0.084 4.466 4.550 -0.000 0.000 0.293 53 Y C 2.823 178.729 175.900 0.010 0.000 1.129 53 Y CA 1.288 59.395 58.100 0.012 0.000 1.201 53 Y CB -0.275 38.193 38.460 0.013 0.000 0.999 53 Y HN 0.259 nan 8.280 nan 0.000 0.541 54 S N -0.644 115.143 115.700 0.145 0.000 2.453 54 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 54 S C 2.175 176.803 174.600 0.047 0.000 1.005 54 S CA 1.063 59.314 58.200 0.084 0.000 0.949 54 S CB -0.483 62.757 63.200 0.066 0.000 0.774 54 S HN 0.618 nan 8.310 nan 0.000 0.510 55 S N 1.176 116.892 115.700 0.026 0.000 2.428 55 S HA 0.171 4.641 4.470 -0.000 0.000 0.230 55 S C 1.703 176.308 174.600 0.008 0.000 1.014 55 S CA 0.925 59.129 58.200 0.007 0.000 0.957 55 S CB -0.667 62.523 63.200 -0.016 0.000 0.784 55 S HN 0.841 nan 8.310 nan 0.000 0.499 56 G N 0.311 109.122 108.800 0.018 0.000 2.137 56 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.237 56 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.237 56 G C 0.554 175.455 174.900 0.001 0.000 1.002 56 G CA 0.627 45.739 45.100 0.020 0.000 0.702 56 G HN 1.162 nan 8.290 nan 0.000 0.515 57 K N -0.907 119.480 120.400 -0.023 0.000 2.372 57 K HA 0.748 5.068 4.320 -0.000 0.000 0.200 57 K C 0.621 177.184 176.600 -0.061 0.000 1.022 57 K CA 0.906 57.169 56.287 -0.041 0.000 1.125 57 K CB 0.432 nan 32.500 nan 0.000 0.855 57 K HN 0.951 nan 8.250 nan 0.000 0.524 58 I N 1.808 122.339 120.570 -0.064 0.000 2.502 58 I HA 0.647 4.817 4.170 -0.000 0.000 0.276 58 I C -0.375 175.766 176.117 0.039 0.000 1.057 58 I CA -1.451 59.804 61.300 -0.076 0.000 1.163 58 I CB 0.428 38.249 38.000 -0.300 0.000 1.288 58 I HN 0.444 nan 8.210 nan 0.000 0.479 59 A N 6.948 129.791 122.820 0.037 0.000 2.664 59 A HA 0.761 5.081 4.320 -0.000 0.000 0.338 59 A C -0.545 177.072 177.584 0.054 0.000 1.280 59 A CA -0.337 51.731 52.037 0.052 0.000 0.809 59 A CB 0.229 nan 19.000 nan 0.000 1.114 59 A HN 0.769 nan 8.150 nan 0.000 0.479 60 L N 2.152 123.415 121.223 0.067 0.000 2.255 60 L HA 0.459 4.799 4.340 -0.000 0.000 0.289 60 L C 1.805 178.703 176.870 0.048 0.000 1.046 60 L CA -0.661 54.215 54.840 0.060 0.000 0.816 60 L CB 1.067 43.165 42.059 0.066 0.000 1.197 60 L HN 0.809 nan 8.230 nan 0.000 0.427 61 R N 3.261 123.787 120.500 0.044 0.000 2.153 61 R HA 0.470 4.809 4.340 -0.000 0.000 0.218 61 R C 0.770 177.090 176.300 0.033 0.000 1.072 61 R CA 1.217 57.339 56.100 0.036 0.000 0.990 61 R CB -0.316 30.004 30.300 0.034 0.000 0.889 61 R HN 0.782 nan 8.270 nan 0.000 0.452 62 A N -0.953 121.890 122.820 0.038 0.000 2.517 62 A HA 0.609 4.929 4.320 -0.000 0.000 0.297 62 A C -1.556 176.052 177.584 0.039 0.000 1.050 62 A CA -0.343 51.715 52.037 0.034 0.000 0.694 62 A CB 2.039 21.059 19.000 0.034 0.000 1.277 62 A HN 0.407 nan 8.150 nan 0.000 0.400 63 V N 2.920 122.850 119.914 0.026 0.000 2.385 63 V HA 0.390 4.510 4.120 -0.000 0.000 0.277 63 V C -0.718 175.383 176.094 0.012 0.000 1.012 63 V CA -0.442 61.867 62.300 0.016 0.000 0.832 63 V CB 1.318 33.132 31.823 -0.014 0.000 1.028 63 V HN 0.713 nan 8.190 nan 0.000 0.436 64 V N 7.687 127.614 119.914 0.021 0.000 2.334 64 V HA 0.485 4.605 4.120 -0.000 0.000 0.281 64 V C -2.111 173.982 176.094 -0.003 0.000 1.016 64 V CA -1.592 60.717 62.300 0.016 0.000 0.832 64 V CB 2.027 33.863 31.823 0.021 0.000 0.999 64 V HN 0.632 nan 8.190 nan 0.000 0.439 65 P HA 0.598 nan 4.420 nan 0.000 0.287 65 P C -0.761 176.484 177.300 -0.091 0.000 1.270 65 P CA -0.330 62.711 63.100 -0.099 0.000 0.844 65 P CB 2.058 33.713 31.700 -0.076 0.000 1.068 66 S N -0.828 114.755 115.700 -0.195 0.000 2.611 66 S HA 0.394 4.864 4.470 -0.000 0.000 0.268 66 S C -0.563 173.940 174.600 -0.160 0.000 1.156 66 S CA -0.518 57.618 58.200 -0.107 0.000 0.817 66 S CB 0.603 63.779 63.200 -0.040 0.000 1.122 66 S HN 0.489 nan 8.310 nan 0.000 0.466 67 D N -0.558 119.813 120.400 -0.047 0.000 2.772 67 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 67 D C -0.855 175.434 176.300 -0.019 0.000 1.143 67 D CA 0.766 54.754 54.000 -0.020 0.000 0.700 67 D CB -1.838 38.944 40.800 -0.031 0.000 1.076 67 D HN 0.579 nan 8.370 nan 0.000 0.430 68 Y N -0.115 120.196 120.300 0.018 0.000 2.810 68 Y HA 0.162 4.712 4.550 0.000 0.000 0.332 68 Y C 1.343 177.252 175.900 0.014 0.000 1.243 68 Y CA 0.667 58.778 58.100 0.018 0.000 1.537 68 Y CB 0.394 38.854 38.460 0.000 0.000 1.265 68 Y HN 0.090 nan 8.280 nan 0.000 0.572 69 I N 6.020 126.711 120.570 0.201 0.000 2.447 69 I HA 0.412 4.582 4.170 -0.000 0.000 0.287 69 I C -0.764 175.432 176.117 0.131 0.000 1.023 69 I CA -0.396 60.978 61.300 0.123 0.000 1.083 69 I CB 1.299 39.348 38.000 0.081 0.000 1.245 69 I HN 0.378 nan 8.210 nan 0.000 0.434 70 I N 6.051 126.670 120.570 0.082 0.000 2.582 70 I HA 0.503 4.673 4.170 -0.000 0.000 0.292 70 I C -0.675 175.457 176.117 0.025 0.000 1.066 70 I CA -0.788 60.542 61.300 0.051 0.000 1.053 70 I CB 2.012 40.005 38.000 -0.012 0.000 1.241 70 I HN 0.394 nan 8.210 nan 0.000 0.421 71 R N 6.484 127.002 120.500 0.031 0.000 2.476 71 R HA 0.592 4.931 4.340 -0.000 0.000 0.305 71 R C -1.088 175.223 176.300 0.017 0.000 0.965 71 R CA -0.720 55.394 56.100 0.024 0.000 0.867 71 R CB 2.183 32.508 30.300 0.042 0.000 1.176 71 R HN 0.576 nan 8.270 nan 0.000 0.447 72 I N 4.687 125.252 120.570 -0.008 0.000 2.315 72 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 72 I C 0.490 176.605 176.117 -0.004 0.000 1.006 72 I CA -0.261 61.030 61.300 -0.014 0.000 1.265 72 I CB 0.881 38.850 38.000 -0.052 0.000 1.387 72 I HN 0.408 nan 8.210 nan 0.000 0.475 73 I N 7.088 127.688 120.570 0.051 0.000 2.750 73 I HA 0.290 4.460 4.170 -0.000 0.000 0.279 73 I C 0.434 176.653 176.117 0.170 0.000 1.206 73 I CA -0.328 61.028 61.300 0.094 0.000 1.101 73 I CB -0.257 37.822 38.000 0.131 0.000 1.431 73 I HN 0.728 nan 8.210 nan 0.000 0.551 74 H N 2.683 121.796 119.070 0.071 0.000 1.452 74 H HA -0.258 4.298 4.556 -0.000 0.000 0.090 74 H C 0.868 176.261 175.328 0.109 0.000 0.620 74 H CA 2.083 58.171 56.048 0.066 0.000 1.901 74 H CB -0.878 28.903 29.762 0.031 0.000 2.257 74 H HN 0.778 nan 8.280 nan 0.000 0.961 75 D N 2.719 123.240 120.400 0.201 0.000 2.319 75 D HA 0.098 4.738 4.640 -0.000 0.000 0.230 75 D C -0.031 176.380 176.300 0.186 0.000 1.094 75 D CA 0.690 54.735 54.000 0.076 0.000 0.856 75 D CB 0.011 40.745 40.800 -0.109 0.000 0.915 75 D HN 0.260 nan 8.370 nan 0.000 0.517 76 T N -0.370 114.370 114.554 0.310 0.000 2.916 76 T HA 0.495 4.845 4.350 -0.000 0.000 0.298 76 T C -0.826 174.053 174.700 0.299 0.000 1.031 76 T CA -0.647 61.663 62.100 0.351 0.000 0.993 76 T CB 2.562 71.550 68.868 0.199 0.000 1.045 76 T HN -0.151 nan 8.240 nan 0.000 0.454 77 V N 3.027 123.114 119.914 0.289 0.000 2.531 77 V HA 0.507 4.627 4.120 -0.000 0.000 0.301 77 V C -0.335 175.877 176.094 0.196 0.000 1.034 77 V CA -0.808 61.564 62.300 0.121 0.000 0.865 77 V CB 1.912 33.651 31.823 -0.140 0.000 0.995 77 V HN 0.741 nan 8.190 nan 0.000 0.424 78 V N 5.457 125.458 119.914 0.145 0.000 2.427 78 V HA 0.564 4.684 4.120 -0.000 0.000 0.286 78 V C -0.188 176.003 176.094 0.162 0.000 1.034 78 V CA -0.488 61.908 62.300 0.161 0.000 0.893 78 V CB 1.771 33.666 31.823 0.120 0.000 0.982 78 V HN 0.607 nan 8.190 nan 0.000 0.452 79 V N 3.669 123.712 119.914 0.216 0.000 2.531 79 V HA 0.590 4.709 4.120 -0.000 0.000 0.301 79 V C -0.138 176.090 176.094 0.223 0.000 1.034 79 V CA -0.289 62.160 62.300 0.248 0.000 0.865 79 V CB 2.039 34.078 31.823 0.359 0.000 0.995 79 V HN 0.881 nan 8.190 nan 0.000 0.424 80 S N 3.770 119.586 115.700 0.193 0.000 2.500 80 S HA 0.877 5.346 4.470 -0.000 0.000 0.301 80 S C -1.290 173.362 174.600 0.087 0.000 1.092 80 S CA -0.479 57.802 58.200 0.135 0.000 1.030 80 S CB 1.750 65.007 63.200 0.094 0.000 1.031 80 S HN 0.862 nan 8.310 nan 0.000 0.483 81 V N 4.316 124.241 119.914 0.018 0.000 2.969 81 V HA 0.535 4.655 4.120 -0.000 0.000 0.304 81 V C -1.017 175.032 176.094 -0.074 0.000 1.192 81 V CA -0.900 61.284 62.300 -0.194 0.000 0.962 81 V CB 2.231 33.722 31.823 -0.555 0.000 1.045 81 V HN 1.027 nan 8.190 nan 0.000 0.428 82 N N 5.601 124.230 118.700 -0.117 0.000 2.444 82 N HA 0.528 5.268 4.740 -0.000 0.000 0.271 82 N C -0.997 174.504 175.510 -0.017 0.000 1.069 82 N CA -0.332 52.704 53.050 -0.025 0.000 0.965 82 N CB 0.666 39.128 38.487 -0.041 0.000 1.092 82 N HN 0.573 nan 8.380 nan 0.000 0.476 83 I N 2.382 123.022 120.570 0.117 0.000 2.447 83 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 83 I C -0.194 176.047 176.117 0.208 0.000 1.023 83 I CA -0.540 60.839 61.300 0.132 0.000 1.083 83 I CB 1.488 39.575 38.000 0.144 0.000 1.245 83 I HN 0.666 nan 8.210 nan 0.000 0.434 84 E N 7.279 127.551 120.200 0.119 0.000 2.146 84 E HA 0.559 4.909 4.350 -0.000 0.000 0.282 84 E C -1.242 175.444 176.600 0.142 0.000 0.989 84 E CA -0.464 56.005 56.400 0.116 0.000 0.799 84 E CB 1.302 31.032 29.700 0.050 0.000 1.088 84 E HN 0.487 nan 8.360 nan 0.000 0.397 85 I N 4.430 125.128 120.570 0.212 0.000 2.436 85 I HA 0.323 4.492 4.170 -0.000 0.000 0.289 85 I C -0.454 175.750 176.117 0.144 0.000 1.010 85 I CA -0.836 60.574 61.300 0.183 0.000 1.098 85 I CB 1.829 39.972 38.000 0.238 0.000 1.266 85 I HN 0.303 nan 8.210 nan 0.000 0.434 86 K N 4.669 125.125 120.400 0.095 0.000 2.394 86 K HA 0.795 5.115 4.320 -0.000 0.000 0.260 86 K C -0.182 176.460 176.600 0.070 0.000 0.967 86 K CA -0.457 55.875 56.287 0.075 0.000 0.855 86 K CB 2.286 34.818 32.500 0.053 0.000 1.101 86 K HN 0.895 nan 8.250 nan 0.000 0.433 87 G N 1.529 110.373 108.800 0.074 0.000 2.325 87 G HA2 0.120 4.080 3.960 -0.000 0.000 0.295 87 G HA3 0.120 4.080 3.960 -0.000 0.000 0.295 87 G C -1.723 173.218 174.900 0.068 0.000 1.274 87 G CA -0.701 44.438 45.100 0.064 0.000 0.857 87 G HN 0.306 nan 8.290 nan 0.000 0.499 88 E N -0.079 120.155 120.200 0.057 0.000 2.155 88 E HA 0.605 4.955 4.350 -0.000 0.000 0.264 88 E C -0.599 176.030 176.600 0.049 0.000 0.886 88 E CA -0.187 56.245 56.400 0.053 0.000 0.752 88 E CB 1.056 30.774 29.700 0.030 0.000 1.133 88 E HN 0.964 nan 8.360 nan 0.000 0.414 92 H N 0.153 119.228 119.070 0.009 0.000 2.502 92 H HA 0.628 5.184 4.556 -0.000 0.000 0.327 92 H C 0.083 175.426 175.328 0.025 0.000 1.099 92 H CA -0.031 56.029 56.048 0.020 0.000 1.323 92 H CB 1.854 31.634 29.762 0.031 0.000 1.450 92 H HN 0.047 nan 8.280 nan 0.000 0.502 93 T N 4.125 118.763 114.554 0.139 0.000 2.780 93 T HA 0.269 4.619 4.350 -0.000 0.000 0.294 93 T C 0.253 175.022 174.700 0.116 0.000 0.949 93 T CA -0.572 61.587 62.100 0.098 0.000 1.074 93 T CB 0.165 69.070 68.868 0.063 0.000 0.910 93 T HN 0.262 nan 8.240 nan 0.000 0.501 94 L N 3.243 124.534 121.223 0.113 0.000 2.322 94 L HA 0.561 4.901 4.340 -0.000 0.000 0.279 94 L C 0.212 177.140 176.870 0.097 0.000 1.036 94 L CA -0.488 54.427 54.840 0.126 0.000 0.807 94 L CB 1.197 43.359 42.059 0.171 0.000 1.226 94 L HN 0.594 nan 8.230 nan 0.000 0.433 95 D N 1.599 122.047 120.400 0.080 0.000 3.449 95 D HA 0.229 4.869 4.640 -0.000 0.000 0.262 95 D C -1.215 175.093 176.300 0.014 0.000 1.343 95 D CA -0.290 53.740 54.000 0.050 0.000 0.787 95 D CB 0.387 41.205 40.800 0.031 0.000 1.412 95 D HN 0.488 nan 8.370 nan 0.000 0.652 96 N N -0.718 117.999 118.700 0.027 0.000 2.455 96 N HA 0.628 5.368 4.740 -0.000 0.000 0.278 96 N C -1.221 174.159 175.510 -0.216 0.000 1.291 96 N CA -0.464 52.504 53.050 -0.137 0.000 0.780 96 N CB 1.875 40.233 38.487 -0.216 0.000 1.520 96 N HN -0.137 nan 8.380 nan 0.000 0.486 97 T N 0.803 115.080 114.554 -0.460 0.000 2.855 97 T HA 0.676 5.026 4.350 -0.000 0.000 0.281 97 T C -1.103 173.171 174.700 -0.710 0.000 1.007 97 T CA -0.265 61.624 62.100 -0.350 0.000 1.009 97 T CB 0.276 69.034 68.868 -0.183 0.000 0.983 97 T HN 0.218 nan 8.240 nan 0.000 0.455 98 F N 0.747 120.712 119.950 0.025 0.000 2.613 98 F HA 0.686 5.213 4.527 -0.000 0.000 0.314 98 F C 0.098 175.905 175.800 0.012 0.000 1.075 98 F CA -1.344 56.647 58.000 -0.015 0.000 0.945 98 F CB 1.860 40.848 39.000 -0.019 0.000 1.310 98 F HN 0.240 nan 8.300 nan 0.000 0.467 99 R N 1.266 121.835 120.500 0.115 0.000 2.265 99 R HA 0.465 4.804 4.340 -0.000 0.000 0.328 99 R C -1.976 174.337 176.300 0.022 0.000 0.969 99 R CA -0.540 55.610 56.100 0.083 0.000 0.832 99 R CB 0.210 30.526 30.300 0.027 0.000 1.139 99 R HN 0.545 nan 8.270 nan 0.000 0.457 100 Y N 3.615 123.936 120.300 0.034 0.000 2.361 100 Y HA 0.403 4.953 4.550 -0.000 0.000 0.332 100 Y C -0.374 175.545 175.900 0.032 0.000 1.101 100 Y CA -0.739 57.369 58.100 0.013 0.000 1.137 100 Y CB 1.550 40.001 38.460 -0.015 0.000 1.207 100 Y HN 0.427 nan 8.280 nan 0.000 0.463 101 L N 4.645 125.972 121.223 0.172 0.000 2.322 101 L HA 0.633 4.972 4.340 -0.000 0.000 0.281 101 L C -0.988 175.993 176.870 0.185 0.000 1.014 101 L CA -0.583 54.351 54.840 0.156 0.000 0.815 101 L CB 0.937 43.060 42.059 0.107 0.000 1.247 101 L HN 0.623 nan 8.230 nan 0.000 0.421 102 R N 3.486 124.101 120.500 0.192 0.000 2.673 102 R HA 0.734 5.074 4.340 -0.000 0.000 0.281 102 R C -1.661 174.728 176.300 0.148 0.000 0.991 102 R CA -0.917 55.269 56.100 0.144 0.000 0.896 102 R CB 2.463 32.814 30.300 0.085 0.000 1.201 102 R HN 0.435 nan 8.270 nan 0.000 0.457 103 V N 2.735 122.696 119.914 0.077 0.000 2.378 103 V HA 0.382 4.502 4.120 -0.000 0.000 0.288 103 V C -0.919 175.233 176.094 0.096 0.000 1.016 103 V CA -0.819 61.562 62.300 0.135 0.000 0.840 103 V CB 1.032 32.928 31.823 0.122 0.000 0.994 103 V HN 0.635 nan 8.190 nan 0.000 0.431 104 W N 3.830 125.252 121.300 0.204 0.000 2.496 104 W HA 0.735 5.395 4.660 0.000 0.000 0.327 104 W C 0.177 176.966 176.519 0.449 0.000 1.086 104 W CA -0.451 57.084 57.345 0.318 0.000 1.222 104 W CB 1.392 30.989 29.460 0.227 0.000 1.304 104 W HN 0.388 nan 8.180 nan 0.000 0.547 105 K N 1.884 122.723 120.400 0.731 0.000 2.508 105 K HA 0.542 4.862 4.320 -0.000 0.000 0.260 105 K C -1.835 174.679 176.600 -0.144 0.000 0.949 105 K CA -1.008 55.449 56.287 0.284 0.000 0.834 105 K CB 1.682 34.205 32.500 0.039 0.000 1.365 105 K HN 0.364 nan 8.250 nan 0.000 0.437 106 L N 3.791 124.531 121.223 -0.806 0.000 2.290 106 L HA 0.441 4.781 4.340 -0.000 0.000 0.284 106 L C -1.511 174.787 176.870 -0.955 0.000 1.078 106 L CA 0.293 54.515 54.840 -1.030 0.000 0.815 106 L CB 0.197 41.542 42.059 -1.189 0.000 1.162 106 L HN 0.510 nan 8.230 nan 0.000 0.435 107 F N 3.813 123.649 119.950 -0.190 0.000 2.513 107 F HA 0.308 4.835 4.527 -0.000 0.000 0.358 107 F C 0.321 176.071 175.800 -0.083 0.000 1.118 107 F CA -0.966 56.990 58.000 -0.072 0.000 1.037 107 F CB 0.762 39.783 39.000 0.036 0.000 1.276 107 F HN 0.514 nan 8.300 nan 0.000 0.446 108 D N 2.652 123.058 120.400 0.008 0.000 2.689 108 D HA -0.197 4.443 4.640 -0.000 0.000 0.237 108 D C 1.348 177.627 176.300 -0.035 0.000 1.148 108 D CA 1.590 55.586 54.000 -0.007 0.000 0.656 108 D CB -0.716 40.107 40.800 0.039 0.000 1.050 108 D HN 1.090 nan 8.370 nan 0.000 0.426 109 G N -0.311 108.421 108.800 -0.114 0.000 2.179 109 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 109 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 109 G C 0.100 174.932 174.900 -0.114 0.000 0.977 109 G CA 0.270 45.295 45.100 -0.124 0.000 0.641 109 G HN 0.448 nan 8.290 nan 0.000 0.533 110 N N -0.035 118.621 118.700 -0.074 0.000 2.392 110 N HA 0.483 5.223 4.740 -0.000 0.000 0.283 110 N C -0.646 174.913 175.510 0.082 0.000 1.003 110 N CA -0.458 52.622 53.050 0.050 0.000 0.892 110 N CB 0.869 39.433 38.487 0.129 0.000 1.193 110 N HN 0.292 nan 8.380 nan 0.000 0.487 111 W N 1.807 123.242 121.300 0.225 0.000 2.287 111 W HA 0.328 4.988 4.660 -0.000 0.000 0.313 111 W C 0.661 177.539 176.519 0.598 0.000 1.267 111 W CA -0.273 57.284 57.345 0.354 0.000 1.201 111 W CB 0.899 30.463 29.460 0.174 0.000 1.196 111 W HN 0.082 nan 8.180 nan 0.000 0.536 112 K N 1.917 122.864 120.400 0.912 0.000 2.469 112 K HA 0.481 4.801 4.320 -0.000 0.000 0.254 112 K C -1.186 175.608 176.600 0.322 0.000 0.939 112 K CA -1.192 55.451 56.287 0.594 0.000 0.812 112 K CB 2.464 35.209 32.500 0.409 0.000 1.301 112 K HN 0.051 nan 8.250 nan 0.000 0.433 113 V N 4.294 124.089 119.914 -0.199 0.000 2.470 113 V HA 0.061 4.181 4.120 -0.000 0.000 0.276 113 V C 1.199 177.228 176.094 -0.109 0.000 1.040 113 V CA 0.123 62.177 62.300 -0.409 0.000 1.008 113 V CB 0.181 31.693 31.823 -0.517 0.000 0.990 113 V HN 0.765 nan 8.190 nan 0.000 0.477 114 I N 2.102 122.639 120.570 -0.055 0.000 4.070 114 I HA 0.745 4.915 4.170 -0.000 0.000 0.328 114 I C 0.651 176.691 176.117 -0.127 0.000 1.298 114 I CA 0.245 61.497 61.300 -0.080 0.000 1.173 114 I CB 0.434 38.418 38.000 -0.028 0.000 1.051 114 I HN 0.552 nan 8.210 nan 0.000 0.409 115 A N 0.296 123.074 122.820 -0.071 0.000 2.597 115 A HA 0.851 5.171 4.320 -0.000 0.000 0.292 115 A C -0.538 177.167 177.584 0.201 0.000 1.057 115 A CA -0.044 51.991 52.037 -0.004 0.000 0.674 115 A CB 0.908 19.923 19.000 0.025 0.000 1.278 115 A HN 0.529 nan 8.150 nan 0.000 0.416 116 G N -0.719 108.292 108.800 0.350 0.000 2.349 116 G HA2 0.818 4.778 3.960 -0.000 0.000 0.294 116 G HA3 0.818 4.778 3.960 -0.000 0.000 0.294 116 G C -0.770 174.300 174.900 0.283 0.000 1.380 116 G CA 0.612 45.923 45.100 0.352 0.000 0.811 116 G HN 2.339 nan 8.290 nan 0.000 0.519 117 S N -2.537 113.236 115.700 0.121 0.000 2.588 117 S HA 0.684 5.154 4.470 -0.000 0.000 0.269 117 S C -1.322 173.162 174.600 -0.194 0.000 1.157 117 S CA -0.437 57.763 58.200 0.000 0.000 0.824 117 S CB 1.490 64.698 63.200 0.013 0.000 1.126 117 S HN 2.076 nan 8.310 nan 0.000 0.464 118 C N 2.233 121.332 119.300 -0.335 0.000 2.364 118 C HA 0.823 5.283 4.460 -0.000 0.000 0.324 118 C C -0.385 174.428 174.990 -0.296 0.000 1.234 118 C CA 0.178 58.795 59.018 -0.669 0.000 1.417 118 C CB 0.022 27.252 27.740 -0.849 0.000 2.101 118 C HN 0.926 nan 8.230 nan 0.000 0.466 119 T N 5.227 119.666 114.554 -0.193 0.000 2.779 119 T HA 0.633 4.983 4.350 -0.000 0.000 0.280 119 T C 0.113 174.845 174.700 0.053 0.000 0.987 119 T CA -0.111 61.962 62.100 -0.045 0.000 0.966 119 T CB 1.361 70.202 68.868 -0.044 0.000 0.933 119 T HN 1.040 nan 8.240 nan 0.000 0.442 120 A N 4.485 127.339 122.820 0.057 0.000 2.409 120 A HA 0.669 4.989 4.320 -0.000 0.000 0.262 120 A C 0.085 177.569 177.584 -0.167 0.000 1.113 120 A CA -0.393 51.598 52.037 -0.077 0.000 0.790 120 A CB -0.117 18.856 19.000 -0.044 0.000 1.046 120 A HN 0.865 nan 8.150 nan 0.000 0.496 121 I N 0.000 120.403 120.570 -0.278 0.000 2.984 121 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 121 I CA 0.000 61.190 61.300 -0.184 0.000 1.566 121 I CB 0.000 37.907 38.000 -0.154 0.000 1.214 121 I HN 0.000 nan 8.210 nan 0.000 0.494