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 1uxl_1_I DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CITGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N -2.025 112.552 114.554 0.038 0.000 3.044 2 T HA 0.310 4.660 4.350 -0.000 0.000 0.255 2 T C 0.644 175.390 174.700 0.076 0.000 1.073 2 T CA 0.772 62.905 62.100 0.055 0.000 1.125 2 T CB 0.009 68.909 68.868 0.054 0.000 0.908 2 T HN 0.496 nan 8.240 nan 0.000 0.480 3 K N 0.586 121.027 120.400 0.068 0.000 2.375 3 K HA 0.809 5.129 4.320 -0.000 0.000 0.249 3 K C -1.233 175.410 176.600 0.071 0.000 0.942 3 K CA -0.940 55.401 56.287 0.089 0.000 0.806 3 K CB 2.540 35.091 32.500 0.085 0.000 1.227 3 K HN 0.257 nan 8.250 nan 0.000 0.430 4 A N 1.121 124.010 122.820 0.116 0.000 2.569 4 A HA 0.855 5.175 4.320 -0.000 0.000 0.290 4 A C -1.652 176.045 177.584 0.189 0.000 1.136 4 A CA -0.741 51.343 52.037 0.077 0.000 0.710 4 A CB 2.041 20.997 19.000 -0.073 0.000 1.303 4 A HN 0.408 nan 8.150 nan 0.000 0.413 5 V N -0.981 119.013 119.914 0.134 0.000 3.178 5 V HA 0.687 4.807 4.120 -0.000 0.000 0.302 5 V C -1.566 174.598 176.094 0.117 0.000 1.262 5 V CA -0.216 62.163 62.300 0.132 0.000 1.030 5 V CB 1.884 33.715 31.823 0.014 0.000 1.074 5 V HN 1.789 nan 8.190 nan 0.000 0.438 6 C N 4.919 124.288 119.300 0.115 0.000 2.642 6 C HA 0.756 5.216 4.460 -0.000 0.000 0.344 6 C C -0.981 174.026 174.990 0.028 0.000 1.110 6 C CA -0.329 58.740 59.018 0.086 0.000 1.298 6 C CB 0.816 28.664 27.740 0.181 0.000 1.827 6 C HN 0.817 nan 8.230 nan 0.000 0.467 7 V N 7.499 127.416 119.914 0.005 0.000 2.350 7 V HA 0.374 4.494 4.120 -0.000 0.000 0.276 7 V C 0.090 176.179 176.094 -0.008 0.000 1.028 7 V CA -0.155 62.139 62.300 -0.010 0.000 0.860 7 V CB 1.183 32.996 31.823 -0.016 0.000 0.990 7 V HN 0.745 nan 8.190 nan 0.000 0.453 8 L N 6.376 127.595 121.223 -0.007 0.000 2.292 8 L HA 0.591 4.931 4.340 -0.000 0.000 0.284 8 L C 0.109 176.966 176.870 -0.021 0.000 1.065 8 L CA -0.198 54.636 54.840 -0.010 0.000 0.806 8 L CB 0.965 43.028 42.059 0.006 0.000 1.175 8 L HN 0.581 nan 8.230 nan 0.000 0.431 9 K N 1.676 122.059 120.400 -0.027 0.000 2.512 9 K HA 0.810 5.130 4.320 -0.000 0.000 0.263 9 K C -0.439 176.140 176.600 -0.035 0.000 0.966 9 K CA -0.801 55.469 56.287 -0.029 0.000 0.851 9 K CB 2.674 35.159 32.500 -0.024 0.000 1.395 9 K HN 0.692 nan 8.250 nan 0.000 0.440 10 G N -0.190 108.590 108.800 -0.033 0.000 2.870 10 G HA2 0.169 4.129 3.960 -0.000 0.000 0.299 10 G HA3 0.169 4.129 3.960 -0.000 0.000 0.299 10 G C -0.678 174.207 174.900 -0.025 0.000 1.324 10 G CA -0.389 44.690 45.100 -0.035 0.000 0.808 10 G HN 0.486 nan 8.290 nan 0.000 0.535 11 D N -0.421 119.965 120.400 -0.022 0.000 2.323 11 D HA 0.162 4.802 4.640 -0.000 0.000 0.209 11 D C 1.494 177.787 176.300 -0.013 0.000 0.973 11 D CA 1.051 55.042 54.000 -0.015 0.000 0.874 11 D CB 0.467 41.260 40.800 -0.011 0.000 0.930 11 D HN 0.428 nan 8.370 nan 0.000 0.521 12 G N 0.641 109.432 108.800 -0.015 0.000 2.890 12 G HA2 0.331 4.291 3.960 -0.000 0.000 0.189 12 G HA3 0.331 4.291 3.960 -0.000 0.000 0.189 12 G C -1.725 173.165 174.900 -0.017 0.000 1.342 12 G CA -0.519 44.574 45.100 -0.013 0.000 1.026 12 G HN -0.089 nan 8.290 nan 0.000 0.579 13 P HA 0.163 nan 4.420 nan 0.000 0.255 13 P C 0.097 177.379 177.300 -0.030 0.000 1.248 13 P CA -0.047 63.041 63.100 -0.020 0.000 0.807 13 P CB 0.304 31.995 31.700 -0.016 0.000 1.150 14 V N 2.741 122.631 119.914 -0.039 0.000 2.470 14 V HA 0.155 4.275 4.120 -0.000 0.000 0.276 14 V C 0.517 176.585 176.094 -0.044 0.000 1.040 14 V CA 0.308 62.576 62.300 -0.055 0.000 1.008 14 V CB 0.017 31.795 31.823 -0.075 0.000 0.990 14 V HN 0.314 nan 8.190 nan 0.000 0.477 15 Q N 3.970 123.744 119.800 -0.042 0.000 2.522 15 Q HA 0.847 5.187 4.340 -0.000 0.000 0.285 15 Q C -0.556 175.425 176.000 -0.031 0.000 0.982 15 Q CA -0.763 55.021 55.803 -0.032 0.000 0.805 15 Q CB 2.673 31.395 28.738 -0.026 0.000 1.457 15 Q HN 0.844 nan 8.270 nan 0.000 0.394 16 G N 0.486 109.271 108.800 -0.026 0.000 2.349 16 G HA2 0.478 4.438 3.960 -0.000 0.000 0.294 16 G HA3 0.478 4.438 3.960 -0.000 0.000 0.294 16 G C -1.890 172.990 174.900 -0.033 0.000 1.380 16 G CA -0.890 44.193 45.100 -0.029 0.000 0.811 16 G HN 0.570 nan 8.290 nan 0.000 0.519 17 I N 0.879 121.414 120.570 -0.057 0.000 2.436 17 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 17 I C -0.754 175.271 176.117 -0.155 0.000 1.010 17 I CA -0.852 60.394 61.300 -0.091 0.000 1.098 17 I CB 1.889 39.825 38.000 -0.107 0.000 1.266 17 I HN 0.175 nan 8.210 nan 0.000 0.434 18 I N 5.369 125.848 120.570 -0.151 0.000 2.406 18 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 18 I C -0.438 175.435 176.117 -0.408 0.000 0.999 18 I CA -0.689 60.444 61.300 -0.279 0.000 1.124 18 I CB 1.568 39.482 38.000 -0.143 0.000 1.289 18 I HN 0.570 nan 8.210 nan 0.000 0.441 19 N N 5.624 123.890 118.700 -0.723 0.000 2.456 19 N HA 0.660 5.400 4.740 -0.000 0.000 0.296 19 N C -1.305 173.819 175.510 -0.643 0.000 1.102 19 N CA -0.326 52.329 53.050 -0.658 0.000 0.924 19 N CB 1.526 39.322 38.487 -1.151 0.000 1.186 19 N HN 0.235 nan 8.380 nan 0.000 0.492 20 F N 0.177 120.051 119.950 -0.126 0.000 2.540 20 F HA 0.436 4.963 4.527 -0.000 0.000 0.317 20 F C 0.096 175.925 175.800 0.048 0.000 1.104 20 F CA -0.759 57.240 58.000 -0.003 0.000 0.913 20 F CB 1.947 40.947 39.000 -0.001 0.000 1.170 20 F HN 0.365 nan 8.300 nan 0.000 0.450 21 E N 2.436 122.795 120.200 0.265 0.000 2.275 21 E HA 0.346 4.696 4.350 -0.000 0.000 0.270 21 E C -1.765 174.939 176.600 0.173 0.000 0.882 21 E CA -0.701 55.823 56.400 0.206 0.000 0.758 21 E CB 1.981 31.812 29.700 0.218 0.000 1.195 21 E HN 0.721 nan 8.360 nan 0.000 0.419 22 Q N 4.644 124.523 119.800 0.133 0.000 2.303 22 Q HA 0.250 4.590 4.340 -0.000 0.000 0.267 22 Q C -0.047 176.001 176.000 0.080 0.000 1.011 22 Q CA -0.632 55.235 55.803 0.106 0.000 0.740 22 Q CB 1.052 29.849 28.738 0.099 0.000 1.250 22 Q HN 0.482 nan 8.270 nan 0.000 0.458 23 K N 1.797 122.240 120.400 0.071 0.000 2.103 23 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 23 K C -0.303 176.324 176.600 0.045 0.000 1.052 23 K CA 1.089 57.409 56.287 0.055 0.000 0.945 23 K CB 0.400 32.929 32.500 0.049 0.000 0.722 23 K HN 0.615 nan 8.250 nan 0.000 0.443 24 E N 0.262 120.490 120.200 0.045 0.000 2.222 24 E HA 0.117 4.467 4.350 -0.000 0.000 0.267 24 E C 0.533 177.156 176.600 0.038 0.000 0.884 24 E CA -0.243 56.179 56.400 0.036 0.000 0.764 24 E CB 1.798 31.517 29.700 0.032 0.000 1.169 24 E HN -0.027 nan 8.360 nan 0.000 0.413 25 S N 2.517 118.235 115.700 0.030 0.000 2.402 25 S HA -0.235 4.235 4.470 -0.000 0.000 0.233 25 S C 1.195 175.812 174.600 0.029 0.000 1.030 25 S CA 1.675 59.892 58.200 0.028 0.000 1.003 25 S CB -0.347 62.864 63.200 0.019 0.000 0.813 25 S HN 0.658 nan 8.310 nan 0.000 0.477 26 N N 1.789 120.504 118.700 0.026 0.000 2.235 26 N HA 0.285 5.025 4.740 -0.000 0.000 0.209 26 N C 0.412 175.943 175.510 0.036 0.000 1.122 26 N CA 0.287 53.351 53.050 0.025 0.000 0.845 26 N CB -0.228 38.267 38.487 0.013 0.000 1.004 26 N HN 0.475 nan 8.380 nan 0.000 0.499 27 G N 0.432 109.259 108.800 0.044 0.000 2.552 27 G HA2 0.580 4.540 3.960 -0.000 0.000 0.318 27 G HA3 0.580 4.540 3.960 -0.000 0.000 0.318 27 G C -2.872 172.067 174.900 0.065 0.000 1.240 27 G CA -1.519 43.611 45.100 0.050 0.000 1.002 27 G HN 0.024 nan 8.290 nan 0.000 0.493 28 P HA 0.281 nan 4.420 nan 0.000 0.272 28 P C -0.538 176.823 177.300 0.101 0.000 1.223 28 P CA -0.364 62.785 63.100 0.081 0.000 0.784 28 P CB 1.142 32.884 31.700 0.070 0.000 0.923 29 V N 3.162 123.152 119.914 0.127 0.000 2.370 29 V HA 0.241 4.361 4.120 -0.000 0.000 0.283 29 V C 0.525 176.722 176.094 0.173 0.000 1.023 29 V CA -0.569 61.831 62.300 0.168 0.000 0.857 29 V CB 1.023 32.976 31.823 0.216 0.000 0.985 29 V HN 0.411 nan 8.190 nan 0.000 0.443 30 K N 3.462 123.966 120.400 0.174 0.000 2.234 30 K HA 0.630 4.950 4.320 -0.000 0.000 0.282 30 K C -1.008 175.700 176.600 0.179 0.000 1.039 30 K CA -0.389 56.003 56.287 0.175 0.000 0.928 30 K CB 1.726 34.336 32.500 0.184 0.000 1.039 30 K HN 0.454 nan 8.250 nan 0.000 0.470 31 V N 4.917 124.905 119.914 0.123 0.000 2.483 31 V HA 0.512 4.632 4.120 -0.000 0.000 0.297 31 V C -0.722 175.406 176.094 0.056 0.000 1.027 31 V CA -0.858 61.392 62.300 -0.085 0.000 0.855 31 V CB 0.928 32.701 31.823 -0.082 0.000 0.995 31 V HN 0.857 nan 8.190 nan 0.000 0.424 32 W N 3.511 124.690 121.300 -0.202 0.000 3.146 32 W HA 0.862 5.522 4.660 -0.000 0.000 0.319 32 W C -0.249 176.194 176.519 -0.126 0.000 1.258 32 W CA -0.360 56.906 57.345 -0.133 0.000 1.189 32 W CB 1.361 30.770 29.460 -0.085 0.000 1.412 32 W HN 1.033 nan 8.180 nan 0.000 0.567 33 G N 0.570 109.448 108.800 0.130 0.000 2.350 33 G HA2 0.365 4.325 3.960 -0.000 0.000 0.276 33 G HA3 0.365 4.325 3.960 -0.000 0.000 0.276 33 G C -2.013 172.898 174.900 0.019 0.000 1.313 33 G CA -0.201 44.875 45.100 -0.039 0.000 0.903 33 G HN 0.873 nan 8.290 nan 0.000 0.490 34 S N -0.851 114.835 115.700 -0.024 0.000 2.538 34 S HA 0.785 5.255 4.470 -0.000 0.000 0.288 34 S C -0.787 173.788 174.600 -0.042 0.000 1.108 34 S CA -0.663 57.527 58.200 -0.017 0.000 0.971 34 S CB 0.874 64.081 63.200 0.012 0.000 1.041 34 S HN 0.683 nan 8.310 nan 0.000 0.483 35 I N 4.929 125.466 120.570 -0.056 0.000 2.436 35 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 35 I C -0.142 175.938 176.117 -0.062 0.000 1.010 35 I CA -0.734 60.530 61.300 -0.060 0.000 1.098 35 I CB 1.984 39.938 38.000 -0.078 0.000 1.266 35 I HN 0.623 nan 8.210 nan 0.000 0.434 36 K N 3.295 123.663 120.400 -0.052 0.000 2.306 36 K HA 0.832 5.152 4.320 -0.000 0.000 0.236 36 K C 0.560 177.126 176.600 -0.056 0.000 1.013 36 K CA -0.471 55.788 56.287 -0.047 0.000 0.857 36 K CB 1.859 34.341 32.500 -0.029 0.000 1.214 36 K HN 0.716 nan 8.250 nan 0.000 0.449 37 G N 0.164 108.936 108.800 -0.046 0.000 2.143 37 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.249 37 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.249 37 G C -0.291 174.573 174.900 -0.061 0.000 0.981 37 G CA 0.178 45.252 45.100 -0.043 0.000 0.665 37 G HN 0.364 nan 8.290 nan 0.000 0.528 38 L N 1.382 122.551 121.223 -0.090 0.000 2.379 38 L HA 0.597 4.937 4.340 -0.000 0.000 0.269 38 L C 1.493 178.360 176.870 -0.005 0.000 1.084 38 L CA -0.345 54.406 54.840 -0.148 0.000 0.802 38 L CB 1.235 43.100 42.059 -0.324 0.000 1.175 38 L HN 0.338 nan 8.230 nan 0.000 0.448 39 T N -1.606 113.012 114.554 0.107 0.000 2.918 39 T HA 0.095 4.445 4.350 -0.000 0.000 0.302 39 T C 0.026 174.867 174.700 0.235 0.000 1.045 39 T CA -0.757 61.443 62.100 0.166 0.000 1.114 39 T CB 0.906 69.880 68.868 0.176 0.000 0.965 39 T HN 0.631 nan 8.240 nan 0.000 0.540 40 E N 1.122 121.392 120.200 0.118 0.000 2.452 40 E HA 0.382 4.732 4.350 -0.000 0.000 0.261 40 E C 0.820 177.463 176.600 0.070 0.000 0.987 40 E CA 0.800 57.253 56.400 0.088 0.000 0.926 40 E CB -0.515 29.211 29.700 0.043 0.000 0.934 40 E HN 1.127 nan 8.360 nan 0.000 0.452 41 G N 2.633 111.467 108.800 0.057 0.000 2.342 41 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 41 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 41 G C -0.977 173.887 174.900 -0.061 0.000 1.243 41 G CA -0.528 44.560 45.100 -0.019 0.000 1.083 41 G HN 0.562 nan 8.290 nan 0.000 0.500 42 L N 1.488 122.616 121.223 -0.160 0.000 2.349 42 L HA 0.571 4.911 4.340 -0.000 0.000 0.275 42 L C 0.106 176.749 176.870 -0.378 0.000 1.115 42 L CA -0.621 54.130 54.840 -0.149 0.000 0.820 42 L CB 1.042 43.053 42.059 -0.080 0.000 1.135 42 L HN 0.549 nan 8.230 nan 0.000 0.445 43 H N 1.785 120.870 119.070 0.025 0.000 2.782 43 H HA 0.225 4.781 4.556 -0.000 0.000 0.347 43 H C -0.007 175.370 175.328 0.082 0.000 1.038 43 H CA -0.686 55.398 56.048 0.061 0.000 1.255 43 H CB 1.981 31.773 29.762 0.050 0.000 1.623 43 H HN 0.758 nan 8.280 nan 0.000 0.525 44 G N 1.568 110.489 108.800 0.203 0.000 2.484 44 G HA2 0.179 4.139 3.960 -0.000 0.000 0.235 44 G HA3 0.179 4.139 3.960 -0.000 0.000 0.235 44 G C -0.963 173.975 174.900 0.064 0.000 1.282 44 G CA 0.184 45.328 45.100 0.074 0.000 0.857 44 G HN 0.388 nan 8.290 nan 0.000 0.571 45 F N 2.147 121.825 119.950 -0.454 0.000 2.745 45 F HA 0.469 4.996 4.527 -0.000 0.000 0.343 45 F C -0.465 175.163 175.800 -0.287 0.000 1.196 45 F CA -0.903 56.949 58.000 -0.248 0.000 1.021 45 F CB 1.150 40.116 39.000 -0.057 0.000 1.297 45 F HN 0.642 nan 8.300 nan 0.000 0.486 46 H N 2.800 121.849 119.070 -0.035 0.000 2.895 46 H HA 0.670 5.226 4.556 -0.000 0.000 0.373 46 H C -1.252 174.029 175.328 -0.078 0.000 1.174 46 H CA -1.451 54.535 56.048 -0.103 0.000 1.144 46 H CB 2.157 31.765 29.762 -0.257 0.000 1.793 46 H HN 0.216 nan 8.280 nan 0.000 0.551 47 V N 2.797 122.748 119.914 0.063 0.000 2.406 47 V HA 0.105 4.225 4.120 -0.000 0.000 0.272 47 V C 0.208 176.354 176.094 0.086 0.000 1.043 47 V CA -0.351 61.982 62.300 0.055 0.000 0.915 47 V CB 0.250 32.081 31.823 0.013 0.000 0.988 47 V HN 0.716 nan 8.190 nan 0.000 0.466 48 H N 2.648 121.711 119.070 -0.012 0.000 2.496 48 H HA 0.236 4.792 4.556 -0.000 0.000 0.342 48 H C 0.844 176.111 175.328 -0.102 0.000 1.170 48 H CA -0.439 55.618 56.048 0.014 0.000 1.274 48 H CB 2.268 32.065 29.762 0.057 0.000 1.538 48 H HN 0.754 nan 8.280 nan 0.000 0.542 49 E N 1.800 121.939 120.200 -0.101 0.000 2.077 49 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 49 E C -0.468 175.794 176.600 -0.564 0.000 0.989 49 E CA 1.072 57.218 56.400 -0.423 0.000 0.800 49 E CB 0.265 29.502 29.700 -0.772 0.000 0.746 49 E HN 0.245 nan 8.360 nan 0.000 0.452 50 F N -0.676 119.285 119.950 0.017 0.000 2.443 50 F HA 0.414 4.941 4.527 -0.000 0.000 0.335 50 F C 0.945 176.722 175.800 -0.038 0.000 1.104 50 F CA -0.784 57.204 58.000 -0.020 0.000 1.013 50 F CB 1.820 40.822 39.000 0.003 0.000 1.136 50 F HN -0.138 nan 8.300 nan 0.000 0.470 51 G N 1.283 110.158 108.800 0.125 0.000 3.574 51 G HA2 0.067 4.027 3.960 -0.000 0.000 0.262 51 G HA3 0.067 4.027 3.960 -0.000 0.000 0.262 51 G C -0.701 174.227 174.900 0.047 0.000 1.231 51 G CA -0.127 44.996 45.100 0.038 0.000 1.608 51 G HN 0.497 nan 8.290 nan 0.000 0.628 52 D N 0.325 120.773 120.400 0.080 0.000 2.414 52 D HA 0.136 4.776 4.640 -0.000 0.000 0.232 52 D C 0.176 176.489 176.300 0.021 0.000 1.070 52 D CA -0.661 53.361 54.000 0.036 0.000 0.839 52 D CB 1.137 41.950 40.800 0.022 0.000 1.079 52 D HN 0.098 nan 8.370 nan 0.000 0.521 53 N N 1.838 120.538 118.700 -0.000 0.000 2.275 53 N HA -0.031 4.709 4.740 -0.000 0.000 0.236 53 N C 1.273 176.776 175.510 -0.013 0.000 1.154 53 N CA 0.236 53.280 53.050 -0.009 0.000 0.866 53 N CB 0.366 38.844 38.487 -0.015 0.000 1.093 53 N HN 0.357 nan 8.380 nan 0.000 0.515 54 T N -3.537 111.008 114.554 -0.014 0.000 2.915 54 T HA 0.003 4.353 4.350 -0.000 0.000 0.269 54 T C 1.113 175.803 174.700 -0.015 0.000 1.071 54 T CA 0.948 63.037 62.100 -0.018 0.000 1.132 54 T CB -0.088 68.765 68.868 -0.024 0.000 0.878 54 T HN 0.142 nan 8.240 nan 0.000 0.479 55 A N 0.533 123.345 122.820 -0.012 0.000 2.911 55 A HA 0.746 5.066 4.320 -0.000 0.000 0.304 55 A C 1.228 178.807 177.584 -0.009 0.000 1.144 55 A CA -0.009 52.022 52.037 -0.009 0.000 0.988 55 A CB -0.820 18.177 19.000 -0.006 0.000 1.141 55 A HN 1.113 nan 8.150 nan 0.000 0.552 56 G N -0.648 108.144 108.800 -0.014 0.000 2.552 56 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.265 56 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.265 56 G C 1.058 175.942 174.900 -0.026 0.000 1.234 56 G CA 0.102 45.190 45.100 -0.020 0.000 0.944 56 G HN 0.845 nan 8.290 nan 0.000 0.568 57 c N 0.309 118.884 118.600 -0.041 0.000 2.448 57 c HA 0.153 4.723 4.570 -0.000 0.000 0.280 57 c C 3.124 177.187 174.090 -0.044 0.000 1.398 57 c CA 1.751 58.039 56.329 -0.068 0.000 1.774 57 c CB -1.509 40.935 42.510 -0.111 0.000 1.888 57 c HN 0.832 nan 8.230 nan 0.000 0.519 58 T N 1.617 116.163 114.554 -0.012 0.000 2.833 58 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 58 T C 1.830 176.557 174.700 0.045 0.000 1.054 58 T CA 1.938 64.050 62.100 0.019 0.000 1.135 58 T CB -0.311 68.568 68.868 0.019 0.000 0.869 58 T HN 0.772 nan 8.240 nan 0.000 0.466 59 S N 1.050 116.770 115.700 0.035 0.000 2.603 59 S HA 0.355 4.825 4.470 -0.000 0.000 0.220 59 S C 2.046 176.721 174.600 0.124 0.000 0.967 59 S CA 0.301 58.532 58.200 0.053 0.000 0.920 59 S CB -0.216 62.991 63.200 0.012 0.000 0.773 59 S HN 0.469 nan 8.310 nan 0.000 0.529 60 A N 1.422 124.314 122.820 0.121 0.000 2.168 60 A HA 0.513 4.833 4.320 -0.000 0.000 0.215 60 A C 1.567 179.348 177.584 0.328 0.000 1.152 60 A CA 0.593 52.738 52.037 0.180 0.000 0.716 60 A CB -1.214 17.811 19.000 0.041 0.000 0.794 60 A HN 1.385 nan 8.150 nan 0.000 0.465 61 G N -0.787 108.218 108.800 0.341 0.000 2.693 61 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.226 61 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.226 61 G C -2.534 172.559 174.900 0.322 0.000 1.354 61 G CA -0.230 45.092 45.100 0.369 0.000 0.873 61 G HN 0.485 nan 8.290 nan 0.000 0.562 62 P HA 0.280 nan 4.420 nan 0.000 0.293 62 P C -0.058 177.163 177.300 -0.131 0.000 1.304 62 P CA -0.475 62.635 63.100 0.017 0.000 0.767 62 P CB 0.344 31.988 31.700 -0.093 0.000 1.247 63 H N -1.061 117.706 119.070 -0.505 0.000 2.972 63 H HA -0.001 4.555 4.556 -0.000 0.000 0.343 63 H C 0.040 175.161 175.328 -0.345 0.000 1.054 63 H CA -0.537 55.176 56.048 -0.557 0.000 1.412 63 H CB -0.028 29.459 29.762 -0.460 0.000 1.385 63 H HN 0.291 nan 8.280 nan 0.000 0.600 64 F N 3.442 123.247 119.950 -0.242 0.000 2.541 64 F HA 0.006 4.533 4.527 -0.000 0.000 0.378 64 F C 0.198 175.870 175.800 -0.215 0.000 1.068 64 F CA -0.491 57.367 58.000 -0.235 0.000 1.199 64 F CB 0.022 38.909 39.000 -0.189 0.000 1.091 64 F HN 0.482 nan 8.300 nan 0.000 0.555 65 N N 7.841 126.183 118.700 -0.597 0.000 2.673 65 N HA 0.290 5.030 4.740 -0.000 0.000 0.265 65 N C -2.210 173.016 175.510 -0.473 0.000 1.709 65 N CA -1.381 51.361 53.050 -0.513 0.000 0.792 65 N CB 0.553 38.780 38.487 -0.434 0.000 1.286 65 N HN 0.277 nan 8.380 nan 0.000 0.506 66 P HA -0.025 nan 4.420 nan 0.000 0.226 66 P C 0.745 177.932 177.300 -0.189 0.000 1.153 66 P CA 0.678 63.548 63.100 -0.383 0.000 0.777 66 P CB 0.586 32.028 31.700 -0.431 0.000 0.794 67 L N -1.042 120.063 121.223 -0.196 0.000 2.628 67 L HA 0.177 4.517 4.340 -0.000 0.000 0.229 67 L C 0.371 177.208 176.870 -0.056 0.000 1.137 67 L CA -0.088 54.707 54.840 -0.075 0.000 0.909 67 L CB -0.524 41.512 42.059 -0.039 0.000 1.137 67 L HN -0.174 nan 8.230 nan 0.000 0.470 68 S N 0.963 116.618 115.700 -0.076 0.000 3.711 68 S HA -0.159 4.311 4.470 -0.000 0.000 0.374 68 S C 0.375 174.975 174.600 0.001 0.000 0.969 68 S CA 0.659 58.836 58.200 -0.039 0.000 1.198 68 S CB -1.014 62.169 63.200 -0.029 0.000 0.903 68 S HN 0.500 nan 8.310 nan 0.000 0.493 69 R N 0.255 120.780 120.500 0.042 0.000 2.893 69 R HA 0.552 4.892 4.340 -0.000 0.000 0.245 69 R C 0.166 176.522 176.300 0.094 0.000 1.192 69 R CA -1.068 55.057 56.100 0.041 0.000 1.077 69 R CB 0.968 31.268 30.300 -0.001 0.000 1.253 69 R HN 0.152 nan 8.270 nan 0.000 0.505 70 K N 0.504 120.892 120.400 -0.019 0.000 2.090 70 K HA 0.115 4.435 4.320 -0.000 0.000 0.250 70 K C -0.244 176.104 176.600 -0.419 0.000 1.004 70 K CA -0.516 55.730 56.287 -0.069 0.000 0.919 70 K CB 0.517 32.984 32.500 -0.054 0.000 1.045 70 K HN 0.437 nan 8.250 nan 0.000 0.471 71 H N -0.631 118.063 119.070 -0.626 0.000 2.815 71 H HA 0.274 4.830 4.556 -0.000 0.000 0.350 71 H C 0.004 175.123 175.328 -0.348 0.000 1.080 71 H CA 1.043 56.616 56.048 -0.792 0.000 1.433 71 H CB 0.585 30.126 29.762 -0.370 0.000 1.432 71 H HN 0.657 nan 8.280 nan 0.000 0.592 72 G N 1.777 110.022 108.800 -0.925 0.000 2.782 72 G HA2 0.496 4.456 3.960 -0.000 0.000 0.304 72 G HA3 0.496 4.456 3.960 -0.000 0.000 0.304 72 G C -0.480 174.125 174.900 -0.492 0.000 1.315 72 G CA -0.513 44.275 45.100 -0.520 0.000 0.791 72 G HN 0.888 nan 8.290 nan 0.000 0.519 73 G N -0.841 107.830 108.800 -0.215 0.000 2.477 73 G HA2 0.572 4.532 3.960 -0.000 0.000 0.304 73 G HA3 0.572 4.532 3.960 -0.000 0.000 0.304 73 G C -1.051 173.806 174.900 -0.071 0.000 1.175 73 G CA -1.008 44.032 45.100 -0.100 0.000 0.907 73 G HN 0.332 nan 8.290 nan 0.000 0.509 74 P HA -0.072 nan 4.420 nan 0.000 0.222 74 P C 1.133 178.436 177.300 0.004 0.000 1.147 74 P CA 1.093 64.200 63.100 0.013 0.000 0.790 74 P CB 0.328 32.062 31.700 0.057 0.000 0.780 75 K N -0.710 119.689 120.400 -0.002 0.000 2.418 75 K HA 0.038 4.358 4.320 -0.000 0.000 0.195 75 K C 0.309 176.900 176.600 -0.014 0.000 1.035 75 K CA 0.290 56.576 56.287 -0.001 0.000 1.003 75 K CB -0.078 32.422 32.500 0.001 0.000 0.793 75 K HN 0.242 nan 8.250 nan 0.000 0.494 76 D N 1.285 121.665 120.400 -0.034 0.000 2.304 76 D HA -0.037 4.603 4.640 -0.000 0.000 0.247 76 D C 1.059 177.334 176.300 -0.042 0.000 1.089 76 D CA 0.130 54.103 54.000 -0.045 0.000 0.910 76 D CB 1.699 42.454 40.800 -0.075 0.000 1.199 76 D HN 0.042 nan 8.370 nan 0.000 0.426 77 E N 1.432 121.612 120.200 -0.034 0.000 2.072 77 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 77 E C 0.256 176.829 176.600 -0.044 0.000 0.985 77 E CA 1.135 57.518 56.400 -0.028 0.000 0.801 77 E CB 0.088 29.776 29.700 -0.019 0.000 0.750 77 E HN 0.301 nan 8.360 nan 0.000 0.452 78 E N 0.956 121.120 120.200 -0.059 0.000 1.996 78 E HA 0.196 4.546 4.350 -0.000 0.000 0.280 78 E C -0.840 175.676 176.600 -0.138 0.000 1.092 78 E CA -0.273 56.078 56.400 -0.081 0.000 0.862 78 E CB 0.015 29.672 29.700 -0.071 0.000 1.066 78 E HN 0.325 nan 8.360 nan 0.000 0.396 79 R N 1.953 122.362 120.500 -0.152 0.000 2.712 79 R HA 0.409 4.749 4.340 -0.000 0.000 0.272 79 R C -0.908 175.294 176.300 -0.164 0.000 1.032 79 R CA -0.954 54.999 56.100 -0.244 0.000 0.874 79 R CB 0.581 30.770 30.300 -0.185 0.000 1.256 79 R HN 0.375 nan 8.270 nan 0.000 0.468 80 H N -0.108 118.896 119.070 -0.109 0.000 2.615 80 H HA 0.100 4.656 4.556 -0.000 0.000 0.363 80 H C 1.114 176.352 175.328 -0.149 0.000 1.148 80 H CA -0.596 55.381 56.048 -0.118 0.000 1.401 80 H CB 1.603 31.349 29.762 -0.027 0.000 1.461 80 H HN 0.282 nan 8.280 nan 0.000 0.588 81 V N 2.506 122.338 119.914 -0.137 0.000 2.380 81 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 81 V C 2.257 178.348 176.094 -0.004 0.000 1.063 81 V CA 2.359 64.548 62.300 -0.184 0.000 1.055 81 V CB -0.681 30.842 31.823 -0.499 0.000 0.657 81 V HN 1.074 nan 8.190 nan 0.000 0.455 82 G N -0.792 108.039 108.800 0.052 0.000 2.956 82 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.207 82 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.207 82 G C 0.127 175.078 174.900 0.086 0.000 1.162 82 G CA -0.096 45.066 45.100 0.105 0.000 0.796 82 G HN 0.447 nan 8.290 nan 0.000 0.527 83 D N 0.835 121.290 120.400 0.092 0.000 2.435 83 D HA 0.207 4.847 4.640 -0.000 0.000 0.230 83 D C 1.205 177.591 176.300 0.142 0.000 1.215 83 D CA -0.054 54.016 54.000 0.117 0.000 0.947 83 D CB 1.136 41.904 40.800 -0.054 0.000 1.048 83 D HN 0.124 nan 8.370 nan 0.000 0.512 84 L N 1.132 122.488 121.223 0.222 0.000 2.607 84 L HA 0.228 4.568 4.340 -0.000 0.000 0.228 84 L C 1.526 178.546 176.870 0.250 0.000 1.123 84 L CA -0.120 54.858 54.840 0.230 0.000 0.890 84 L CB -0.265 41.961 42.059 0.279 0.000 1.103 84 L HN 0.530 nan 8.230 nan 0.000 0.468 85 G N 0.704 109.651 108.800 0.244 0.000 2.498 85 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.245 85 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.245 85 G C -0.337 174.677 174.900 0.189 0.000 1.204 85 G CA -0.496 44.720 45.100 0.193 0.000 0.933 85 G HN 0.237 nan 8.290 nan 0.000 0.574 86 N N -0.029 118.745 118.700 0.124 0.000 2.404 86 N HA 0.665 5.405 4.740 -0.000 0.000 0.297 86 N C 0.041 175.553 175.510 0.003 0.000 1.163 86 N CA 0.296 53.396 53.050 0.084 0.000 0.864 86 N CB 2.074 40.594 38.487 0.055 0.000 1.247 86 N HN 1.333 nan 8.380 nan 0.000 0.510 87 V N -1.818 118.062 119.914 -0.057 0.000 2.815 87 V HA 0.723 4.843 4.120 -0.000 0.000 0.314 87 V C -0.057 176.021 176.094 -0.028 0.000 1.064 87 V CA -0.497 61.705 62.300 -0.164 0.000 0.952 87 V CB 1.695 33.240 31.823 -0.463 0.000 1.020 87 V HN 0.529 nan 8.190 nan 0.000 0.439 88 T N 3.000 117.535 114.554 -0.033 0.000 2.792 88 T HA 0.784 5.134 4.350 -0.000 0.000 0.280 88 T C -0.009 174.708 174.700 0.029 0.000 0.990 88 T CA 0.088 62.201 62.100 0.021 0.000 0.960 88 T CB 1.326 70.193 68.868 -0.002 0.000 0.939 88 T HN 1.347 nan 8.240 nan 0.000 0.439 89 A N 3.249 126.125 122.820 0.093 0.000 2.306 89 A HA 0.671 4.991 4.320 -0.000 0.000 0.314 89 A C 0.248 177.857 177.584 0.041 0.000 1.164 89 A CA -0.873 51.197 52.037 0.056 0.000 0.822 89 A CB 0.380 19.427 19.000 0.079 0.000 1.130 89 A HN 0.869 nan 8.150 nan 0.000 0.496 90 D N 0.856 121.266 120.400 0.017 0.000 2.440 90 D HA 0.113 4.753 4.640 -0.000 0.000 0.269 90 D C 1.024 177.335 176.300 0.017 0.000 1.249 90 D CA -0.164 53.844 54.000 0.013 0.000 1.055 90 D CB 0.354 41.156 40.800 0.004 0.000 1.104 90 D HN 0.541 nan 8.370 nan 0.000 0.561 91 K N -1.224 119.183 120.400 0.012 0.000 2.442 91 K HA -0.099 4.221 4.320 -0.000 0.000 0.198 91 K C 0.029 176.636 176.600 0.011 0.000 1.042 91 K CA 0.996 57.291 56.287 0.013 0.000 0.958 91 K CB -0.153 32.352 32.500 0.009 0.000 0.766 91 K HN 0.202 nan 8.250 nan 0.000 0.474 92 D N 0.541 120.945 120.400 0.007 0.000 2.340 92 D HA 0.082 4.722 4.640 -0.000 0.000 0.217 92 D C 0.803 177.104 176.300 0.002 0.000 1.081 92 D CA 0.735 54.737 54.000 0.004 0.000 0.842 92 D CB 0.809 41.610 40.800 0.001 0.000 0.934 92 D HN 0.498 nan 8.370 nan 0.000 0.511 93 G N 0.518 109.322 108.800 0.006 0.000 2.136 93 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 93 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 93 G C 0.243 175.131 174.900 -0.020 0.000 0.989 93 G CA 0.126 45.226 45.100 -0.001 0.000 0.682 93 G HN 0.275 nan 8.290 nan 0.000 0.522 94 V N 0.682 120.587 119.914 -0.015 0.000 2.398 94 V HA 0.764 4.884 4.120 -0.000 0.000 0.286 94 V C 0.609 176.686 176.094 -0.028 0.000 1.026 94 V CA -0.199 62.086 62.300 -0.024 0.000 0.868 94 V CB 1.640 33.455 31.823 -0.015 0.000 0.982 94 V HN 1.115 nan 8.190 nan 0.000 0.443 95 A N 3.468 126.257 122.820 -0.051 0.000 2.253 95 A HA 0.519 4.839 4.320 -0.000 0.000 0.316 95 A C -0.221 177.324 177.584 -0.064 0.000 1.327 95 A CA -0.555 51.443 52.037 -0.066 0.000 0.917 95 A CB 0.059 18.991 19.000 -0.113 0.000 1.162 95 A HN 0.764 nan 8.150 nan 0.000 0.535 96 D N 3.091 123.467 120.400 -0.041 0.000 2.494 96 D HA 0.218 4.858 4.640 -0.000 0.000 0.217 96 D C 0.118 176.401 176.300 -0.029 0.000 1.153 96 D CA 0.248 54.239 54.000 -0.014 0.000 0.954 96 D CB 1.029 41.830 40.800 0.002 0.000 1.034 96 D HN 0.233 nan 8.370 nan 0.000 0.518 97 V N 1.727 121.606 119.914 -0.058 0.000 2.585 97 V HA 0.111 4.231 4.120 -0.000 0.000 0.296 97 V C 0.813 176.907 176.094 0.001 0.000 1.035 97 V CA 0.390 62.625 62.300 -0.109 0.000 1.084 97 V CB 1.197 32.879 31.823 -0.234 0.000 0.953 97 V HN 0.425 nan 8.190 nan 0.000 0.483 98 S N 6.160 121.851 115.700 -0.015 0.000 2.609 98 S HA 0.654 5.123 4.470 -0.000 0.000 0.250 98 S C -1.079 173.537 174.600 0.026 0.000 1.112 98 S CA -0.510 57.712 58.200 0.036 0.000 1.102 98 S CB 0.186 63.396 63.200 0.016 0.000 1.124 98 S HN 0.543 nan 8.310 nan 0.000 0.460 99 I N 2.957 123.563 120.570 0.059 0.000 2.730 99 I HA 0.522 4.692 4.170 -0.000 0.000 0.298 99 I C -0.463 175.709 176.117 0.093 0.000 1.089 99 I CA -0.631 60.713 61.300 0.074 0.000 1.041 99 I CB 2.353 40.420 38.000 0.111 0.000 1.235 99 I HN 0.554 nan 8.210 nan 0.000 0.423 100 E N 3.891 124.142 120.200 0.084 0.000 2.199 100 E HA 0.408 4.758 4.350 -0.000 0.000 0.265 100 E C -1.876 174.782 176.600 0.095 0.000 0.882 100 E CA -0.555 55.899 56.400 0.091 0.000 0.759 100 E CB 2.112 31.852 29.700 0.067 0.000 1.148 100 E HN 0.560 nan 8.360 nan 0.000 0.412 101 D N 1.528 121.996 120.400 0.114 0.000 2.787 101 D HA 0.181 4.821 4.640 -0.000 0.000 0.246 101 D C -0.084 176.278 176.300 0.102 0.000 1.150 101 D CA -0.470 53.596 54.000 0.110 0.000 0.864 101 D CB 1.588 42.469 40.800 0.136 0.000 1.481 101 D HN 0.285 nan 8.370 nan 0.000 0.509 102 S N 1.359 117.108 115.700 0.083 0.000 2.557 102 S HA 0.113 4.583 4.470 -0.000 0.000 0.223 102 S C 1.038 175.690 174.600 0.085 0.000 0.969 102 S CA -0.221 58.025 58.200 0.077 0.000 0.927 102 S CB 0.396 63.631 63.200 0.058 0.000 0.806 102 S HN 0.303 nan 8.310 nan 0.000 0.489 103 V N 1.909 121.878 119.914 0.091 0.000 2.788 103 V HA 0.318 4.438 4.120 -0.000 0.000 0.241 103 V C 1.170 177.341 176.094 0.128 0.000 1.083 103 V CA 0.236 62.596 62.300 0.100 0.000 1.103 103 V CB -0.259 31.599 31.823 0.058 0.000 0.800 103 V HN 0.675 nan 8.190 nan 0.000 0.476 104 I N -1.050 119.591 120.570 0.118 0.000 3.004 104 I HA 0.523 4.693 4.170 -0.000 0.000 0.287 104 I C 0.115 176.316 176.117 0.139 0.000 1.144 104 I CA 0.492 61.870 61.300 0.131 0.000 1.353 104 I CB 0.889 38.967 38.000 0.131 0.000 1.417 104 I HN 0.103 nan 8.210 nan 0.000 0.602 105 S N 2.676 118.452 115.700 0.127 0.000 2.550 105 S HA 0.537 5.007 4.470 -0.000 0.000 0.270 105 S C -0.085 174.541 174.600 0.043 0.000 1.145 105 S CA -0.873 57.388 58.200 0.102 0.000 0.852 105 S CB 1.605 64.881 63.200 0.127 0.000 1.119 105 S HN 0.704 nan 8.310 nan 0.000 0.465 106 L N 2.562 123.801 121.223 0.027 0.000 2.628 106 L HA 0.341 4.681 4.340 -0.000 0.000 0.229 106 L C 0.525 177.390 176.870 -0.007 0.000 1.137 106 L CA -0.053 54.776 54.840 -0.019 0.000 0.909 106 L CB -0.110 41.945 42.059 -0.006 0.000 1.137 106 L HN 0.676 nan 8.230 nan 0.000 0.470 107 S N -1.867 113.844 115.700 0.018 0.000 2.671 107 S HA 0.879 5.349 4.470 -0.000 0.000 0.277 107 S C 0.003 174.623 174.600 0.033 0.000 1.165 107 S CA -0.124 58.086 58.200 0.016 0.000 0.822 107 S CB 2.409 65.618 63.200 0.015 0.000 1.150 107 S HN 0.271 nan 8.310 nan 0.000 0.479 108 G N 1.148 109.963 108.800 0.025 0.000 2.503 108 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.235 108 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.235 108 G C 0.087 175.016 174.900 0.048 0.000 1.179 108 G CA 0.636 45.754 45.100 0.030 0.000 0.944 108 G HN 0.824 nan 8.290 nan 0.000 0.580 109 D N -0.791 119.661 120.400 0.085 0.000 2.468 109 D HA 0.039 4.679 4.640 -0.000 0.000 0.243 109 D C 1.766 178.235 176.300 0.282 0.000 0.994 109 D CA 0.566 54.657 54.000 0.153 0.000 0.932 109 D CB -0.114 40.800 40.800 0.189 0.000 1.078 109 D HN 0.589 nan 8.370 nan 0.000 0.473 110 H N 0.037 119.191 119.070 0.139 0.000 2.526 110 H HA -0.122 4.434 4.556 -0.000 0.000 0.296 110 H C 0.668 176.134 175.328 0.231 0.000 1.086 110 H CA -0.096 56.076 56.048 0.207 0.000 1.186 110 H CB -0.177 29.647 29.762 0.102 0.000 1.339 110 H HN 0.058 nan 8.280 nan 0.000 0.600 111 C N 0.418 119.842 119.300 0.206 0.000 2.411 111 C HA 0.298 4.758 4.460 -0.000 0.000 0.330 111 C C 1.953 176.845 174.990 -0.165 0.000 1.224 111 C CA -0.892 58.137 59.018 0.018 0.000 1.770 111 C CB -0.081 27.650 27.740 -0.015 0.000 2.297 111 C HN 0.529 nan 8.230 nan 0.000 0.507 112 I N 1.945 122.414 120.570 -0.169 0.000 3.564 112 I HA 0.151 4.321 4.170 -0.000 0.000 0.294 112 I C 0.772 176.675 176.117 -0.357 0.000 1.289 112 I CA 0.362 61.460 61.300 -0.337 0.000 1.325 112 I CB -0.790 37.036 38.000 -0.291 0.000 1.039 112 I HN 0.633 nan 8.210 nan 0.000 0.474 113 T N 2.437 116.825 114.554 -0.277 0.000 2.916 113 T HA 0.395 4.745 4.350 -0.000 0.000 0.303 113 T C 1.216 175.799 174.700 -0.196 0.000 1.025 113 T CA 0.740 62.700 62.100 -0.235 0.000 1.142 113 T CB 1.120 69.892 68.868 -0.160 0.000 0.947 113 T HN 0.680 nan 8.240 nan 0.000 0.544 114 G N 2.664 111.365 108.800 -0.166 0.000 2.175 114 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 114 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 114 G C 0.312 175.127 174.900 -0.142 0.000 0.982 114 G CA -0.043 44.982 45.100 -0.125 0.000 0.641 114 G HN 0.700 nan 8.290 nan 0.000 0.527 115 R N -0.525 119.846 120.500 -0.214 0.000 2.867 115 R HA 0.724 5.064 4.340 -0.000 0.000 0.227 115 R C -0.574 175.638 176.300 -0.146 0.000 1.372 115 R CA -0.330 55.638 56.100 -0.219 0.000 1.083 115 R CB 0.617 30.666 30.300 -0.418 0.000 1.596 115 R HN 0.105 nan 8.270 nan 0.000 0.522 116 T N 1.535 116.031 114.554 -0.096 0.000 2.807 116 T HA 0.321 4.671 4.350 -0.000 0.000 0.279 116 T C -1.009 173.666 174.700 -0.043 0.000 0.993 116 T CA -0.596 61.471 62.100 -0.054 0.000 0.970 116 T CB 1.189 70.046 68.868 -0.018 0.000 0.950 116 T HN 0.146 nan 8.240 nan 0.000 0.441 117 L N 5.128 126.313 121.223 -0.063 0.000 2.292 117 L HA 0.713 5.053 4.340 -0.000 0.000 0.284 117 L C -0.973 175.828 176.870 -0.114 0.000 1.065 117 L CA -0.140 54.645 54.840 -0.092 0.000 0.806 117 L CB 0.865 42.888 42.059 -0.061 0.000 1.175 117 L HN 0.428 nan 8.230 nan 0.000 0.431 118 V N 5.483 125.315 119.914 -0.138 0.000 2.656 118 V HA 0.523 4.643 4.120 -0.000 0.000 0.307 118 V C -0.706 175.316 176.094 -0.118 0.000 1.051 118 V CA -0.801 61.386 62.300 -0.188 0.000 0.893 118 V CB 1.986 33.586 31.823 -0.373 0.000 0.999 118 V HN 0.564 nan 8.190 nan 0.000 0.426 119 V N 4.465 124.333 119.914 -0.077 0.000 2.459 119 V HA 0.593 4.713 4.120 -0.000 0.000 0.295 119 V C -0.467 175.583 176.094 -0.073 0.000 1.029 119 V CA -0.203 62.145 62.300 0.080 0.000 0.874 119 V CB 1.443 33.361 31.823 0.158 0.000 0.985 119 V HN 0.916 nan 8.190 nan 0.000 0.438 120 H N 3.442 122.589 119.070 0.129 0.000 2.559 120 H HA 0.318 4.874 4.556 -0.000 0.000 0.343 120 H C 0.659 176.134 175.328 0.244 0.000 1.209 120 H CA 0.006 56.147 56.048 0.156 0.000 1.287 120 H CB 2.029 31.892 29.762 0.169 0.000 1.650 120 H HN 0.840 nan 8.280 nan 0.000 0.567 121 E N 1.109 121.510 120.200 0.334 0.000 2.077 121 E HA -0.111 4.238 4.350 -0.000 0.000 0.193 121 E C -0.318 176.425 176.600 0.238 0.000 0.989 121 E CA 1.268 57.831 56.400 0.272 0.000 0.800 121 E CB 0.367 30.177 29.700 0.183 0.000 0.746 121 E HN 0.429 nan 8.360 nan 0.000 0.452 122 K N -0.812 119.688 120.400 0.166 0.000 2.331 122 K HA 0.573 4.893 4.320 -0.000 0.000 0.238 122 K C -0.842 175.760 176.600 0.003 0.000 1.058 122 K CA -0.639 55.663 56.287 0.025 0.000 0.871 122 K CB 1.530 34.054 32.500 0.040 0.000 1.292 122 K HN 0.021 nan 8.250 nan 0.000 0.470 123 A N 1.087 123.880 122.820 -0.044 0.000 2.445 123 A HA 0.038 4.358 4.320 -0.000 0.000 0.242 123 A C -0.324 177.290 177.584 0.050 0.000 1.075 123 A CA 0.019 52.050 52.037 -0.009 0.000 0.777 123 A CB 0.060 19.046 19.000 -0.023 0.000 1.013 123 A HN 0.659 nan 8.150 nan 0.000 0.493 124 D N 1.129 121.587 120.400 0.096 0.000 2.312 124 D HA 0.131 4.771 4.640 -0.000 0.000 0.252 124 D C 0.253 176.636 176.300 0.138 0.000 1.150 124 D CA -0.176 53.924 54.000 0.166 0.000 0.870 124 D CB 1.032 42.011 40.800 0.298 0.000 1.153 124 D HN 0.534 nan 8.370 nan 0.000 0.457 125 D N 3.867 124.340 120.400 0.121 0.000 2.349 125 D HA -0.069 4.571 4.640 -0.000 0.000 0.224 125 D C 1.193 177.557 176.300 0.106 0.000 1.029 125 D CA -0.074 53.979 54.000 0.089 0.000 0.879 125 D CB -0.512 40.321 40.800 0.056 0.000 0.906 125 D HN 0.561 nan 8.370 nan 0.000 0.528 126 L N -1.348 119.981 121.223 0.176 0.000 4.040 126 L HA -0.224 4.116 4.340 -0.000 0.000 0.410 126 L C 1.268 178.165 176.870 0.045 0.000 1.187 126 L CA 0.205 55.101 54.840 0.094 0.000 0.956 126 L CB -2.192 39.891 42.059 0.040 0.000 2.022 126 L HN 0.431 nan 8.230 nan 0.000 0.897 127 G N -0.365 108.529 108.800 0.156 0.000 2.143 127 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.249 127 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.249 127 G C 0.539 175.463 174.900 0.040 0.000 0.981 127 G CA 0.612 45.774 45.100 0.104 0.000 0.665 127 G HN 0.531 nan 8.290 nan 0.000 0.528 128 K N -0.006 120.418 120.400 0.040 0.000 2.440 128 K HA 0.356 4.676 4.320 -0.000 0.000 0.206 128 K C 2.071 178.682 176.600 0.019 0.000 1.025 128 K CA 0.307 56.606 56.287 0.020 0.000 1.135 128 K CB 0.687 33.196 32.500 0.015 0.000 0.856 128 K HN 0.258 nan 8.250 nan 0.000 0.502 129 G N 0.388 109.202 108.800 0.023 0.000 2.712 129 G HA2 0.044 4.004 3.960 -0.000 0.000 0.212 129 G HA3 0.044 4.004 3.960 -0.000 0.000 0.212 129 G C 1.060 175.965 174.900 0.008 0.000 1.142 129 G CA 0.438 45.547 45.100 0.015 0.000 0.789 129 G HN 0.382 nan 8.290 nan 0.000 0.535 130 G N 0.119 108.923 108.800 0.007 0.000 2.184 130 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 130 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 130 G C 0.341 175.241 174.900 0.000 0.000 0.975 130 G CA 0.497 45.598 45.100 0.003 0.000 0.642 130 G HN 0.912 nan 8.290 nan 0.000 0.536 131 N N -0.219 118.481 118.700 -0.001 0.000 2.525 131 N HA 0.480 5.220 4.740 -0.000 0.000 0.288 131 N C 1.146 176.651 175.510 -0.008 0.000 1.242 131 N CA 0.047 53.094 53.050 -0.004 0.000 0.905 131 N CB 0.920 39.404 38.487 -0.005 0.000 1.258 131 N HN 0.115 nan 8.380 nan 0.000 0.551 132 E N 0.411 120.605 120.200 -0.010 0.000 2.058 132 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 132 E C 1.385 177.970 176.600 -0.026 0.000 0.997 132 E CA 1.579 57.971 56.400 -0.015 0.000 0.801 132 E CB -0.384 29.307 29.700 -0.014 0.000 0.746 132 E HN 0.754 nan 8.360 nan 0.000 0.450 133 E N 0.664 120.845 120.200 -0.031 0.000 2.110 133 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 133 E C 2.060 178.616 176.600 -0.074 0.000 0.988 133 E CA 1.335 57.702 56.400 -0.054 0.000 0.804 133 E CB -0.509 29.167 29.700 -0.041 0.000 0.745 133 E HN 0.241 nan 8.360 nan 0.000 0.458 134 S N -0.992 114.685 115.700 -0.038 0.000 2.383 134 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 134 S C 1.966 176.569 174.600 0.005 0.000 1.030 134 S CA 2.038 60.228 58.200 -0.017 0.000 1.002 134 S CB -0.684 62.524 63.200 0.014 0.000 0.829 134 S HN 0.593 nan 8.310 nan 0.000 0.467 135 T N -1.789 112.765 114.554 0.000 0.000 3.160 135 T HA 0.210 4.560 4.350 -0.000 0.000 0.257 135 T C 1.371 176.084 174.700 0.022 0.000 1.147 135 T CA 0.492 62.603 62.100 0.020 0.000 1.064 135 T CB -0.062 68.808 68.868 0.002 0.000 0.949 135 T HN 0.414 nan 8.240 nan 0.000 0.526 136 K N 0.608 120.970 120.400 -0.062 0.000 2.312 136 K HA 0.133 4.453 4.320 -0.000 0.000 0.206 136 K C 2.129 178.486 176.600 -0.405 0.000 1.121 136 K CA 1.095 57.311 56.287 -0.118 0.000 0.923 136 K CB 0.510 32.931 32.500 -0.132 0.000 1.162 136 K HN 0.443 nan 8.250 nan 0.000 0.478 137 T N -3.647 110.592 114.554 -0.525 0.000 3.016 137 T HA 0.232 4.582 4.350 -0.000 0.000 0.271 137 T C 1.211 175.476 174.700 -0.726 0.000 0.968 137 T CA 0.426 62.092 62.100 -0.724 0.000 0.891 137 T CB 1.114 69.770 68.868 -0.353 0.000 1.149 137 T HN 0.307 nan 8.240 nan 0.000 0.524 138 G N 2.442 110.881 108.800 -0.602 0.000 2.148 138 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 138 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 138 G C 0.335 175.199 174.900 -0.060 0.000 0.981 138 G CA 0.135 45.123 45.100 -0.187 0.000 0.670 138 G HN 0.781 nan 8.290 nan 0.000 0.528 139 N N -2.055 116.589 118.700 -0.094 0.000 2.735 139 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 139 N C 1.357 176.862 175.510 -0.009 0.000 1.083 139 N CA 1.282 54.311 53.050 -0.035 0.000 0.703 139 N CB -1.045 37.437 38.487 -0.009 0.000 1.005 139 N HN 1.452 nan 8.380 nan 0.000 0.550 140 A N -0.060 122.739 122.820 -0.034 0.000 2.238 140 A HA 0.519 4.839 4.320 -0.000 0.000 0.208 140 A C 1.657 179.293 177.584 0.087 0.000 1.177 140 A CA 1.179 53.212 52.037 -0.007 0.000 0.804 140 A CB -0.330 18.599 19.000 -0.119 0.000 0.823 140 A HN 1.041 nan 8.150 nan 0.000 0.482 141 G N -0.265 108.593 108.800 0.096 0.000 2.593 141 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.237 141 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.237 141 G C 0.385 175.459 174.900 0.291 0.000 1.312 141 G CA 0.231 45.427 45.100 0.160 0.000 0.896 141 G HN 1.736 nan 8.290 nan 0.000 0.574 142 S N -0.387 115.444 115.700 0.218 0.000 2.596 142 S HA 0.550 5.020 4.470 -0.000 0.000 0.260 142 S C 0.483 175.176 174.600 0.155 0.000 1.336 142 S CA 0.373 58.681 58.200 0.179 0.000 0.993 142 S CB 0.910 64.168 63.200 0.096 0.000 0.923 142 S HN 0.822 nan 8.310 nan 0.000 0.567 143 R N 1.382 121.883 120.500 0.001 0.000 2.204 143 R HA 0.343 4.683 4.340 -0.000 0.000 0.341 143 R C 0.490 176.716 176.300 -0.124 0.000 1.035 143 R CA -0.290 55.681 56.100 -0.215 0.000 0.887 143 R CB 0.340 30.506 30.300 -0.225 0.000 1.114 143 R HN 0.635 nan 8.270 nan 0.000 0.473 144 L N 1.370 122.525 121.223 -0.113 0.000 2.131 144 L HA 0.170 4.510 4.340 -0.000 0.000 0.206 144 L C 0.877 177.703 176.870 -0.073 0.000 1.087 144 L CA 0.656 55.459 54.840 -0.061 0.000 0.767 144 L CB 0.001 42.036 42.059 -0.041 0.000 0.917 144 L HN 0.599 nan 8.230 nan 0.000 0.441 145 A N -1.087 121.675 122.820 -0.097 0.000 2.612 145 A HA 0.625 4.945 4.320 -0.000 0.000 0.293 145 A C -1.202 176.325 177.584 -0.094 0.000 1.075 145 A CA -0.528 51.463 52.037 -0.077 0.000 0.680 145 A CB 1.311 20.279 19.000 -0.053 0.000 1.279 145 A HN 0.238 nan 8.150 nan 0.000 0.411 146 c N -0.883 117.671 118.600 -0.076 0.000 3.321 146 c HA 1.053 5.623 4.570 -0.000 0.000 0.329 146 c C 0.069 174.129 174.090 -0.051 0.000 1.394 146 c CA 0.006 56.286 56.329 -0.082 0.000 1.291 146 c CB 1.215 43.652 42.510 -0.121 0.000 1.606 146 c HN 2.464 nan 8.230 nan 0.000 0.463 147 G N -0.057 108.717 108.800 -0.043 0.000 2.646 147 G HA2 0.632 4.592 3.960 -0.000 0.000 0.291 147 G HA3 0.632 4.592 3.960 -0.000 0.000 0.291 147 G C -1.639 173.240 174.900 -0.034 0.000 1.445 147 G CA -0.516 44.566 45.100 -0.030 0.000 0.814 147 G HN 1.306 nan 8.290 nan 0.000 0.495 148 V N 1.250 121.144 119.914 -0.034 0.000 2.530 148 V HA 0.280 4.400 4.120 -0.000 0.000 0.282 148 V C 0.583 176.642 176.094 -0.058 0.000 1.048 148 V CA -0.315 61.956 62.300 -0.049 0.000 0.997 148 V CB 1.165 32.963 31.823 -0.041 0.000 0.987 148 V HN 0.524 nan 8.190 nan 0.000 0.477 149 I N 4.446 124.953 120.570 -0.104 0.000 2.452 149 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 149 I C 0.981 177.019 176.117 -0.131 0.000 1.079 149 I CA 0.563 61.775 61.300 -0.148 0.000 1.387 149 I CB 0.602 38.411 38.000 -0.319 0.000 1.404 149 I HN 0.742 nan 8.210 nan 0.000 0.522 150 G N 6.534 115.284 108.800 -0.083 0.000 2.473 150 G HA2 0.658 4.618 3.960 -0.000 0.000 0.321 150 G HA3 0.658 4.618 3.960 -0.000 0.000 0.321 150 G C -0.454 174.414 174.900 -0.052 0.000 1.200 150 G CA -0.827 44.235 45.100 -0.062 0.000 0.963 150 G HN 0.488 nan 8.290 nan 0.000 0.483 151 I N 1.283 121.827 120.570 -0.044 0.000 2.598 151 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 151 I C 0.935 177.047 176.117 -0.008 0.000 1.140 151 I CA 0.187 61.471 61.300 -0.027 0.000 1.420 151 I CB 0.950 38.936 38.000 -0.023 0.000 1.387 151 I HN 0.483 nan 8.210 nan 0.000 0.553 152 A N 6.439 129.264 122.820 0.007 0.000 2.330 152 A HA 0.485 4.805 4.320 -0.000 0.000 0.329 152 A C -0.306 177.291 177.584 0.022 0.000 1.135 152 A CA -0.570 51.477 52.037 0.016 0.000 0.817 152 A CB 1.359 20.376 19.000 0.027 0.000 1.269 152 A HN 0.733 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.813 119.800 0.022 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 153 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481