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 3gqf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVQEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH 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 0.000 177.613 177.584 0.049 0.000 1.274 1 A CA 0.000 52.064 52.037 0.044 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 T N 1.360 115.953 114.554 0.064 0.000 2.909 2 T HA 0.722 5.072 4.350 0.001 0.000 0.299 2 T C -0.692 174.066 174.700 0.097 0.000 1.073 2 T CA -0.704 61.435 62.100 0.064 0.000 0.999 2 T CB 1.929 70.826 68.868 0.049 0.000 1.098 2 T HN 0.657 nan 8.240 nan 0.000 0.477 3 K N 0.519 120.972 120.400 0.088 0.000 2.426 3 K HA 0.866 5.186 4.320 0.001 0.000 0.251 3 K C -1.011 175.636 176.600 0.079 0.000 0.941 3 K CA -0.875 55.483 56.287 0.118 0.000 0.808 3 K CB 2.589 35.161 32.500 0.121 0.000 1.265 3 K HN 0.777 nan 8.250 nan 0.000 0.432 4 A N 1.131 124.019 122.820 0.112 0.000 2.532 4 A HA 0.870 5.190 4.320 0.001 0.000 0.290 4 A C -1.664 176.016 177.584 0.159 0.000 1.143 4 A CA -0.748 51.325 52.037 0.061 0.000 0.728 4 A CB 2.030 20.968 19.000 -0.102 0.000 1.317 4 A HN 0.404 nan 8.150 nan 0.000 0.414 5 V N -0.908 119.073 119.914 0.113 0.000 3.120 5 V HA 0.655 4.775 4.120 0.001 0.000 0.303 5 V C -1.544 174.619 176.094 0.115 0.000 1.238 5 V CA -0.290 62.079 62.300 0.115 0.000 1.008 5 V CB 1.797 33.626 31.823 0.011 0.000 1.064 5 V HN 1.674 nan 8.190 nan 0.000 0.434 6 C N 5.321 124.702 119.300 0.134 0.000 2.551 6 C HA 0.771 5.231 4.460 0.001 0.000 0.332 6 C C -0.845 174.172 174.990 0.046 0.000 1.139 6 C CA -0.340 58.741 59.018 0.104 0.000 1.328 6 C CB 0.972 28.838 27.740 0.209 0.000 1.903 6 C HN 0.804 nan 8.230 nan 0.000 0.459 7 V N 7.203 127.130 119.914 0.022 0.000 2.364 7 V HA 0.386 4.507 4.120 0.001 0.000 0.272 7 V C -0.302 175.801 176.094 0.014 0.000 1.036 7 V CA -0.460 61.844 62.300 0.008 0.000 0.880 7 V CB 1.100 32.922 31.823 -0.002 0.000 0.991 7 V HN 0.637 nan 8.190 nan 0.000 0.460 8 L N 6.416 127.649 121.223 0.018 0.000 2.276 8 L HA 0.558 4.898 4.340 0.001 0.000 0.286 8 L C 0.198 177.069 176.870 0.003 0.000 1.061 8 L CA 0.125 54.976 54.840 0.019 0.000 0.807 8 L CB 0.674 42.757 42.059 0.040 0.000 1.177 8 L HN 0.622 nan 8.230 nan 0.000 0.429 9 K N 1.550 121.949 120.400 -0.003 0.000 2.502 9 K HA 0.822 5.143 4.320 0.001 0.000 0.257 9 K C -0.300 176.293 176.600 -0.012 0.000 0.938 9 K CA -0.774 55.508 56.287 -0.008 0.000 0.819 9 K CB 2.969 35.464 32.500 -0.008 0.000 1.333 9 K HN 0.742 nan 8.250 nan 0.000 0.434 10 G N -0.003 108.788 108.800 -0.014 0.000 2.870 10 G HA2 0.154 4.114 3.960 0.001 0.000 0.299 10 G HA3 0.154 4.114 3.960 0.001 0.000 0.299 10 G C -0.511 174.381 174.900 -0.013 0.000 1.324 10 G CA -0.410 44.680 45.100 -0.016 0.000 0.808 10 G HN 0.500 nan 8.290 nan 0.000 0.535 11 D N -0.322 120.071 120.400 -0.012 0.000 2.317 11 D HA 0.113 4.753 4.640 0.001 0.000 0.211 11 D C 1.484 177.780 176.300 -0.007 0.000 0.966 11 D CA 1.089 55.084 54.000 -0.008 0.000 0.876 11 D CB 0.515 41.312 40.800 -0.006 0.000 0.927 11 D HN 0.394 nan 8.370 nan 0.000 0.519 12 G N 0.908 109.703 108.800 -0.009 0.000 2.940 12 G HA2 0.294 4.255 3.960 0.001 0.000 0.164 12 G HA3 0.294 4.255 3.960 0.001 0.000 0.164 12 G C -1.633 173.261 174.900 -0.010 0.000 1.326 12 G CA -0.454 44.642 45.100 -0.007 0.000 1.020 12 G HN -0.082 nan 8.290 nan 0.000 0.586 13 P HA 0.149 nan 4.420 nan 0.000 0.245 13 P C 0.128 177.415 177.300 -0.023 0.000 1.206 13 P CA 0.059 63.150 63.100 -0.014 0.000 0.781 13 P CB 0.285 31.978 31.700 -0.012 0.000 0.994 14 V N 2.880 122.777 119.914 -0.028 0.000 2.470 14 V HA 0.165 4.286 4.120 0.001 0.000 0.276 14 V C 0.439 176.514 176.094 -0.031 0.000 1.040 14 V CA 0.195 62.471 62.300 -0.041 0.000 1.008 14 V CB 0.070 31.860 31.823 -0.054 0.000 0.990 14 V HN 0.307 nan 8.190 nan 0.000 0.477 15 Q N 4.017 123.798 119.800 -0.032 0.000 2.391 15 Q HA 0.832 5.173 4.340 0.001 0.000 0.279 15 Q C -0.592 175.393 176.000 -0.025 0.000 1.028 15 Q CA -0.837 54.953 55.803 -0.022 0.000 0.836 15 Q CB 2.654 31.381 28.738 -0.018 0.000 1.414 15 Q HN 0.753 nan 8.270 nan 0.000 0.397 16 G N 0.918 109.708 108.800 -0.017 0.000 2.550 16 G HA2 0.626 4.587 3.960 0.001 0.000 0.293 16 G HA3 0.626 4.587 3.960 0.001 0.000 0.293 16 G C -1.770 173.116 174.900 -0.022 0.000 1.402 16 G CA -0.878 44.208 45.100 -0.024 0.000 0.784 16 G HN 0.569 nan 8.290 nan 0.000 0.482 17 I N 0.772 121.314 120.570 -0.046 0.000 2.499 17 I HA 0.431 4.602 4.170 0.001 0.000 0.288 17 I C -0.948 175.092 176.117 -0.129 0.000 1.048 17 I CA -0.750 60.510 61.300 -0.067 0.000 1.062 17 I CB 2.077 40.034 38.000 -0.072 0.000 1.238 17 I HN 0.139 nan 8.210 nan 0.000 0.426 18 I N 5.143 125.632 120.570 -0.135 0.000 2.436 18 I HA 0.370 4.541 4.170 0.001 0.000 0.289 18 I C -0.541 175.323 176.117 -0.423 0.000 1.010 18 I CA -0.721 60.413 61.300 -0.277 0.000 1.098 18 I CB 1.593 39.513 38.000 -0.134 0.000 1.266 18 I HN 0.570 nan 8.210 nan 0.000 0.434 19 N N 5.620 123.830 118.700 -0.817 0.000 2.456 19 N HA 0.681 5.421 4.740 0.001 0.000 0.296 19 N C -1.270 173.667 175.510 -0.954 0.000 1.102 19 N CA -0.322 52.163 53.050 -0.941 0.000 0.924 19 N CB 1.544 38.990 38.487 -1.735 0.000 1.186 19 N HN 0.224 nan 8.380 nan 0.000 0.492 20 F N 0.087 119.850 119.950 -0.312 0.000 2.551 20 F HA 0.469 4.997 4.527 0.001 0.000 0.316 20 F C 0.111 176.000 175.800 0.148 0.000 1.089 20 F CA -0.741 57.254 58.000 -0.008 0.000 0.915 20 F CB 1.933 40.937 39.000 0.008 0.000 1.186 20 F HN 0.328 nan 8.300 nan 0.000 0.456 21 E N 2.276 122.762 120.200 0.477 0.000 2.287 21 E HA 0.229 4.579 4.350 0.001 0.000 0.274 21 E C -1.791 174.962 176.600 0.255 0.000 0.896 21 E CA -0.638 55.986 56.400 0.374 0.000 0.788 21 E CB 1.847 31.821 29.700 0.457 0.000 1.244 21 E HN 0.748 nan 8.360 nan 0.000 0.408 22 Q N 4.147 124.055 119.800 0.181 0.000 2.357 22 Q HA 0.263 4.603 4.340 0.001 0.000 0.266 22 Q C 0.192 176.248 176.000 0.092 0.000 1.021 22 Q CA -0.300 55.579 55.803 0.127 0.000 0.784 22 Q CB 1.191 29.995 28.738 0.110 0.000 1.243 22 Q HN 0.510 nan 8.270 nan 0.000 0.465 23 K N 1.765 122.209 120.400 0.074 0.000 2.097 23 K HA -0.050 4.270 4.320 0.001 0.000 0.205 23 K C -0.135 176.490 176.600 0.041 0.000 1.050 23 K CA 1.124 57.442 56.287 0.051 0.000 0.938 23 K CB 0.372 32.892 32.500 0.035 0.000 0.718 23 K HN 0.524 nan 8.250 nan 0.000 0.442 24 E N -0.083 120.141 120.200 0.040 0.000 2.317 24 E HA 0.135 4.486 4.350 0.001 0.000 0.270 24 E C -1.200 175.420 176.600 0.033 0.000 0.885 24 E CA -0.641 55.778 56.400 0.031 0.000 0.760 24 E CB 2.118 31.832 29.700 0.023 0.000 1.227 24 E HN 0.068 nan 8.360 nan 0.000 0.434 25 S N 2.250 117.965 115.700 0.025 0.000 2.549 25 S HA 0.012 4.482 4.470 0.001 0.000 0.286 25 S C 0.817 175.427 174.600 0.017 0.000 1.314 25 S CA -0.237 57.976 58.200 0.022 0.000 1.062 25 S CB 0.596 63.804 63.200 0.014 0.000 0.865 25 S HN 0.816 nan 8.310 nan 0.000 0.498 26 N N 0.802 119.513 118.700 0.017 0.000 2.809 26 N HA -0.144 4.596 4.740 0.001 0.000 0.244 26 N C 0.437 175.960 175.510 0.022 0.000 1.018 26 N CA 1.561 54.616 53.050 0.009 0.000 0.917 26 N CB -1.592 36.885 38.487 -0.016 0.000 1.130 26 N HN 1.068 nan 8.380 nan 0.000 0.591 27 G N -0.235 108.584 108.800 0.031 0.000 2.611 27 G HA2 0.391 4.352 3.960 0.001 0.000 0.273 27 G HA3 0.391 4.352 3.960 0.001 0.000 0.273 27 G C -2.436 172.498 174.900 0.056 0.000 1.305 27 G CA -0.453 44.670 45.100 0.038 0.000 1.010 27 G HN 0.261 nan 8.290 nan 0.000 0.509 28 P HA 0.150 nan 4.420 nan 0.000 0.268 28 P C -0.421 176.941 177.300 0.102 0.000 1.204 28 P CA -0.108 63.038 63.100 0.075 0.000 0.768 28 P CB 1.185 32.921 31.700 0.059 0.000 0.842 29 V N 4.439 124.434 119.914 0.135 0.000 2.407 29 V HA 0.225 4.345 4.120 0.001 0.000 0.278 29 V C 0.842 177.055 176.094 0.198 0.000 1.037 29 V CA -0.423 61.990 62.300 0.189 0.000 0.900 29 V CB 0.812 32.779 31.823 0.240 0.000 0.983 29 V HN 0.468 nan 8.190 nan 0.000 0.459 30 K N 3.563 124.096 120.400 0.222 0.000 2.276 30 K HA 0.539 4.860 4.320 0.001 0.000 0.285 30 K C -0.792 176.030 176.600 0.369 0.000 1.062 30 K CA -0.242 56.187 56.287 0.237 0.000 0.918 30 K CB 1.444 34.038 32.500 0.156 0.000 1.055 30 K HN 0.574 nan 8.250 nan 0.000 0.477 31 V N 6.161 126.229 119.914 0.257 0.000 2.409 31 V HA 0.784 4.905 4.120 0.001 0.000 0.291 31 V C -1.831 174.370 176.094 0.180 0.000 1.020 31 V CA -0.382 61.943 62.300 0.042 0.000 0.848 31 V CB 0.400 32.102 31.823 -0.200 0.000 0.990 31 V HN 0.892 nan 8.190 nan 0.000 0.430 32 W N 4.996 126.173 121.300 -0.206 0.000 3.213 32 W HA 0.968 5.628 4.660 0.001 0.000 0.318 32 W C -0.459 175.978 176.519 -0.136 0.000 1.248 32 W CA -0.108 57.153 57.345 -0.139 0.000 1.187 32 W CB 0.956 30.364 29.460 -0.087 0.000 1.403 32 W HN 1.141 nan 8.180 nan 0.000 0.556 33 G N 0.535 109.281 108.800 -0.090 0.000 2.360 33 G HA2 0.454 4.415 3.960 0.001 0.000 0.276 33 G HA3 0.454 4.415 3.960 0.001 0.000 0.276 33 G C -1.681 173.175 174.900 -0.073 0.000 1.256 33 G CA -0.242 44.757 45.100 -0.170 0.000 0.890 33 G HN 1.071 nan 8.290 nan 0.000 0.486 34 S N -0.922 114.727 115.700 -0.084 0.000 2.548 34 S HA 0.770 5.240 4.470 0.001 0.000 0.276 34 S C -1.154 173.403 174.600 -0.072 0.000 1.129 34 S CA -0.658 57.504 58.200 -0.064 0.000 0.931 34 S CB 0.999 64.179 63.200 -0.033 0.000 1.068 34 S HN 0.705 nan 8.310 nan 0.000 0.480 35 I N 4.368 124.889 120.570 -0.081 0.000 2.498 35 I HA 0.506 4.676 4.170 0.001 0.000 0.290 35 I C -0.286 175.788 176.117 -0.072 0.000 1.032 35 I CA -0.800 60.456 61.300 -0.075 0.000 1.073 35 I CB 2.166 40.111 38.000 -0.093 0.000 1.251 35 I HN 0.646 nan 8.210 nan 0.000 0.426 36 K N 3.107 123.472 120.400 -0.059 0.000 2.352 36 K HA 0.830 5.151 4.320 0.001 0.000 0.240 36 K C 0.549 177.115 176.600 -0.056 0.000 1.017 36 K CA -0.360 55.896 56.287 -0.051 0.000 0.851 36 K CB 1.963 34.442 32.500 -0.034 0.000 1.261 36 K HN 0.741 nan 8.250 nan 0.000 0.451 37 G N -0.053 108.719 108.800 -0.046 0.000 2.143 37 G HA2 -0.182 3.778 3.960 0.001 0.000 0.249 37 G HA3 -0.182 3.778 3.960 0.001 0.000 0.249 37 G C -0.598 174.268 174.900 -0.057 0.000 0.981 37 G CA 0.115 45.190 45.100 -0.041 0.000 0.665 37 G HN 0.284 nan 8.290 nan 0.000 0.528 38 L N 1.616 122.786 121.223 -0.088 0.000 2.360 38 L HA 0.703 5.044 4.340 0.001 0.000 0.271 38 L C 1.494 178.354 176.870 -0.017 0.000 1.057 38 L CA -0.138 54.611 54.840 -0.152 0.000 0.803 38 L CB 1.181 43.049 42.059 -0.319 0.000 1.207 38 L HN 0.424 nan 8.230 nan 0.000 0.445 39 T N -0.719 113.891 114.554 0.094 0.000 2.918 39 T HA 0.192 4.542 4.350 0.001 0.000 0.302 39 T C 0.257 175.101 174.700 0.240 0.000 1.045 39 T CA -0.713 61.486 62.100 0.165 0.000 1.114 39 T CB 0.348 69.317 68.868 0.169 0.000 0.965 39 T HN 0.582 nan 8.240 nan 0.000 0.540 40 E N 1.015 121.289 120.200 0.124 0.000 2.502 40 E HA 0.376 4.726 4.350 0.001 0.000 0.261 40 E C 0.813 177.465 176.600 0.087 0.000 0.974 40 E CA 1.029 57.486 56.400 0.094 0.000 0.936 40 E CB -0.525 29.204 29.700 0.048 0.000 0.926 40 E HN 1.141 nan 8.360 nan 0.000 0.459 41 G N 2.404 111.248 108.800 0.074 0.000 2.362 41 G HA2 -0.141 3.819 3.960 0.001 0.000 0.517 41 G HA3 -0.141 3.819 3.960 0.001 0.000 0.517 41 G C -1.020 173.875 174.900 -0.009 0.000 1.256 41 G CA -0.603 44.498 45.100 0.001 0.000 1.027 41 G HN 0.546 nan 8.290 nan 0.000 0.491 42 L N 1.289 122.445 121.223 -0.112 0.000 2.371 42 L HA 0.567 4.908 4.340 0.001 0.000 0.272 42 L C 0.182 176.885 176.870 -0.278 0.000 1.124 42 L CA -0.628 54.160 54.840 -0.087 0.000 0.816 42 L CB 1.042 43.070 42.059 -0.051 0.000 1.129 42 L HN 0.552 nan 8.230 nan 0.000 0.448 43 H N 1.562 120.661 119.070 0.049 0.000 2.782 43 H HA 0.207 4.763 4.556 0.001 0.000 0.347 43 H C -0.020 175.391 175.328 0.139 0.000 1.038 43 H CA -0.700 55.403 56.048 0.092 0.000 1.255 43 H CB 2.004 31.817 29.762 0.086 0.000 1.623 43 H HN 0.772 nan 8.280 nan 0.000 0.525 44 G N 1.789 110.738 108.800 0.249 0.000 2.391 44 G HA2 0.151 4.111 3.960 0.001 0.000 0.234 44 G HA3 0.151 4.111 3.960 0.001 0.000 0.234 44 G C -0.909 174.221 174.900 0.382 0.000 1.284 44 G CA 0.274 45.508 45.100 0.223 0.000 0.873 44 G HN 0.400 nan 8.290 nan 0.000 0.549 45 F N 4.591 124.612 119.950 0.118 0.000 2.730 45 F HA 0.571 5.098 4.527 0.001 0.000 0.335 45 F C -0.133 175.707 175.800 0.067 0.000 1.212 45 F CA -1.103 56.962 58.000 0.108 0.000 1.016 45 F CB 1.162 40.213 39.000 0.085 0.000 1.290 45 F HN 0.701 nan 8.300 nan 0.000 0.495 46 R N 3.990 124.321 120.500 -0.283 0.000 2.752 46 R HA 0.731 5.071 4.340 0.001 0.000 0.271 46 R C -2.381 173.754 176.300 -0.274 0.000 1.026 46 R CA -0.852 55.081 56.100 -0.279 0.000 0.901 46 R CB 1.166 31.259 30.300 -0.344 0.000 1.243 46 R HN 0.275 nan 8.270 nan 0.000 0.463 47 V N 2.093 121.905 119.914 -0.170 0.000 2.370 47 V HA 0.323 4.444 4.120 0.001 0.000 0.283 47 V C 0.228 176.300 176.094 -0.037 0.000 1.023 47 V CA -0.631 61.608 62.300 -0.101 0.000 0.857 47 V CB 1.298 33.091 31.823 -0.049 0.000 0.985 47 V HN 0.575 nan 8.190 nan 0.000 0.443 48 Q N 2.176 121.950 119.800 -0.045 0.000 2.260 48 Q HA 0.277 4.617 4.340 0.001 0.000 0.238 48 Q C 1.062 176.996 176.000 -0.110 0.000 0.948 48 Q CA -0.444 55.357 55.803 -0.002 0.000 0.895 48 Q CB 1.712 30.471 28.738 0.035 0.000 1.218 48 Q HN 0.773 nan 8.270 nan 0.000 0.470 49 E N 1.002 121.084 120.200 -0.197 0.000 2.110 49 E HA -0.121 4.229 4.350 0.001 0.000 0.193 49 E C -0.517 175.679 176.600 -0.673 0.000 0.988 49 E CA 0.980 57.079 56.400 -0.502 0.000 0.804 49 E CB 0.292 29.499 29.700 -0.822 0.000 0.745 49 E HN 0.325 nan 8.360 nan 0.000 0.458 50 F N -1.012 118.906 119.950 -0.054 0.000 2.480 50 F HA 0.418 4.945 4.527 0.000 0.000 0.329 50 F C 0.946 176.699 175.800 -0.077 0.000 1.091 50 F CA -0.805 57.154 58.000 -0.068 0.000 0.972 50 F CB 1.787 40.766 39.000 -0.036 0.000 1.150 50 F HN -0.188 nan 8.300 nan 0.000 0.467 51 G N 0.986 109.846 108.800 0.099 0.000 3.574 51 G HA2 0.084 4.044 3.960 0.001 0.000 0.262 51 G HA3 0.084 4.044 3.960 0.001 0.000 0.262 51 G C -0.764 174.159 174.900 0.038 0.000 1.231 51 G CA -0.107 45.006 45.100 0.022 0.000 1.608 51 G HN 0.484 nan 8.290 nan 0.000 0.628 52 D N 0.312 120.755 120.400 0.072 0.000 2.441 52 D HA 0.157 4.797 4.640 0.001 0.000 0.231 52 D C 0.153 176.467 176.300 0.025 0.000 1.073 52 D CA -0.543 53.479 54.000 0.036 0.000 0.850 52 D CB 0.770 41.583 40.800 0.021 0.000 1.062 52 D HN 0.046 nan 8.370 nan 0.000 0.524 53 N N 1.894 120.598 118.700 0.006 0.000 2.234 53 N HA -0.030 4.711 4.740 0.001 0.000 0.227 53 N C 1.242 176.750 175.510 -0.004 0.000 1.151 53 N CA 0.159 53.210 53.050 0.001 0.000 0.865 53 N CB 0.685 39.170 38.487 -0.004 0.000 1.066 53 N HN 0.498 nan 8.380 nan 0.000 0.515 54 T N -2.162 112.387 114.554 -0.009 0.000 2.788 54 T HA -0.029 4.322 4.350 0.001 0.000 0.268 54 T C 1.247 175.941 174.700 -0.011 0.000 1.044 54 T CA 0.902 62.994 62.100 -0.013 0.000 1.139 54 T CB -0.002 68.853 68.868 -0.021 0.000 0.867 54 T HN 0.117 nan 8.240 nan 0.000 0.454 55 A N 0.913 123.728 122.820 -0.008 0.000 3.106 55 A HA 0.733 5.053 4.320 0.001 0.000 0.306 55 A C 1.222 178.805 177.584 -0.002 0.000 1.192 55 A CA -0.021 52.013 52.037 -0.005 0.000 0.994 55 A CB -0.960 18.037 19.000 -0.005 0.000 1.107 55 A HN 1.135 nan 8.150 nan 0.000 0.585 56 G N -0.685 108.112 108.800 -0.004 0.000 2.552 56 G HA2 -0.328 3.633 3.960 0.001 0.000 0.265 56 G HA3 -0.328 3.633 3.960 0.001 0.000 0.265 56 G C 0.971 175.870 174.900 -0.001 0.000 1.234 56 G CA 0.043 45.140 45.100 -0.004 0.000 0.944 56 G HN 0.882 nan 8.290 nan 0.000 0.568 57 c N 1.146 119.742 118.600 -0.007 0.000 2.500 57 c HA 0.180 4.751 4.570 0.001 0.000 0.273 57 c C 3.137 177.234 174.090 0.013 0.000 1.428 57 c CA 1.976 58.302 56.329 -0.006 0.000 1.766 57 c CB -1.811 40.678 42.510 -0.034 0.000 1.817 57 c HN 1.096 nan 8.230 nan 0.000 0.543 58 T N -0.102 114.461 114.554 0.015 0.000 2.915 58 T HA -0.115 4.235 4.350 0.001 0.000 0.269 58 T C 1.592 176.318 174.700 0.042 0.000 1.071 58 T CA 1.791 63.908 62.100 0.029 0.000 1.132 58 T CB -0.518 68.362 68.868 0.020 0.000 0.878 58 T HN 0.598 nan 8.240 nan 0.000 0.479 59 S N 1.304 117.025 115.700 0.035 0.000 2.603 59 S HA 0.468 4.939 4.470 0.001 0.000 0.220 59 S C 2.060 176.714 174.600 0.091 0.000 0.967 59 S CA 0.175 58.398 58.200 0.038 0.000 0.920 59 S CB -0.323 62.881 63.200 0.007 0.000 0.773 59 S HN 0.686 nan 8.310 nan 0.000 0.529 60 A N 1.311 124.200 122.820 0.114 0.000 2.206 60 A HA 0.553 4.873 4.320 0.001 0.000 0.211 60 A C 1.517 179.256 177.584 0.258 0.000 1.158 60 A CA 0.536 52.677 52.037 0.174 0.000 0.761 60 A CB -1.017 18.037 19.000 0.089 0.000 0.801 60 A HN 1.232 nan 8.150 nan 0.000 0.473 61 G N -0.552 108.390 108.800 0.237 0.000 2.527 61 G HA2 -0.122 3.839 3.960 0.001 0.000 0.227 61 G HA3 -0.122 3.839 3.960 0.001 0.000 0.227 61 G C -2.743 172.231 174.900 0.123 0.000 1.291 61 G CA -0.256 44.999 45.100 0.258 0.000 0.904 61 G HN 0.495 nan 8.290 nan 0.000 0.577 62 P HA 0.366 nan 4.420 nan 0.000 0.279 62 P C -0.108 177.202 177.300 0.017 0.000 1.276 62 P CA -0.483 62.602 63.100 -0.024 0.000 0.801 62 P CB 0.263 31.907 31.700 -0.094 0.000 1.127 63 H N -0.718 118.273 119.070 -0.132 0.000 3.016 63 H HA -0.036 4.521 4.556 0.001 0.000 0.345 63 H C 0.081 175.312 175.328 -0.163 0.000 1.066 63 H CA -0.597 55.380 56.048 -0.118 0.000 1.390 63 H CB -0.044 29.673 29.762 -0.074 0.000 1.344 63 H HN 0.298 nan 8.280 nan 0.000 0.605 64 F N 3.364 123.248 119.950 -0.111 0.000 2.557 64 F HA -0.029 4.498 4.527 0.001 0.000 0.384 64 F C 0.229 175.932 175.800 -0.162 0.000 1.057 64 F CA -0.395 57.496 58.000 -0.181 0.000 1.169 64 F CB -0.181 38.721 39.000 -0.163 0.000 1.070 64 F HN 0.484 nan 8.300 nan 0.000 0.554 65 N N 7.932 126.349 118.700 -0.472 0.000 2.673 65 N HA 0.299 5.039 4.740 0.001 0.000 0.265 65 N C -2.141 173.120 175.510 -0.414 0.000 1.709 65 N CA -1.386 51.402 53.050 -0.436 0.000 0.792 65 N CB 0.558 38.836 38.487 -0.348 0.000 1.286 65 N HN 0.253 nan 8.380 nan 0.000 0.506 66 P HA -0.030 nan 4.420 nan 0.000 0.223 66 P C 0.815 177.997 177.300 -0.198 0.000 1.151 66 P CA 0.713 63.602 63.100 -0.353 0.000 0.787 66 P CB 0.571 32.033 31.700 -0.397 0.000 0.788 67 L N -1.123 119.969 121.223 -0.220 0.000 2.611 67 L HA 0.180 4.520 4.340 0.001 0.000 0.229 67 L C 0.612 177.447 176.870 -0.058 0.000 1.137 67 L CA -0.062 54.718 54.840 -0.100 0.000 0.901 67 L CB -0.602 41.406 42.059 -0.085 0.000 1.098 67 L HN -0.170 nan 8.230 nan 0.000 0.456 68 S N 0.706 116.368 115.700 -0.063 0.000 3.706 68 S HA -0.135 4.335 4.470 0.001 0.000 0.363 68 S C 0.532 175.143 174.600 0.019 0.000 0.999 68 S CA 0.515 58.705 58.200 -0.018 0.000 1.143 68 S CB -0.871 62.321 63.200 -0.015 0.000 0.902 68 S HN 0.414 nan 8.310 nan 0.000 0.476 69 R N 0.581 121.115 120.500 0.057 0.000 2.705 69 R HA 0.503 4.844 4.340 0.001 0.000 0.246 69 R C 0.401 176.745 176.300 0.074 0.000 1.142 69 R CA -0.768 55.356 56.100 0.040 0.000 1.114 69 R CB 0.566 30.860 30.300 -0.010 0.000 1.256 69 R HN 0.220 nan 8.270 nan 0.000 0.536 70 K N 0.643 121.016 120.400 -0.044 0.000 2.087 70 K HA 0.127 4.447 4.320 0.001 0.000 0.255 70 K C -0.182 176.158 176.600 -0.434 0.000 0.988 70 K CA -0.572 55.655 56.287 -0.099 0.000 0.915 70 K CB 0.639 33.109 32.500 -0.050 0.000 1.043 70 K HN 0.435 nan 8.250 nan 0.000 0.457 71 H N -0.164 118.529 119.070 -0.628 0.000 3.001 71 H HA 0.166 4.722 4.556 0.001 0.000 0.334 71 H C 0.020 175.176 175.328 -0.288 0.000 1.034 71 H CA 1.155 56.812 56.048 -0.651 0.000 1.420 71 H CB 0.414 30.059 29.762 -0.194 0.000 1.405 71 H HN 0.678 nan 8.280 nan 0.000 0.593 72 G N 2.107 110.418 108.800 -0.815 0.000 2.975 72 G HA2 0.516 4.477 3.960 0.001 0.000 0.291 72 G HA3 0.516 4.477 3.960 0.001 0.000 0.291 72 G C -0.321 174.267 174.900 -0.519 0.000 1.334 72 G CA -0.554 44.238 45.100 -0.513 0.000 0.843 72 G HN 0.884 nan 8.290 nan 0.000 0.548 73 G N -0.804 107.849 108.800 -0.245 0.000 2.504 73 G HA2 0.537 4.498 3.960 0.001 0.000 0.288 73 G HA3 0.537 4.498 3.960 0.001 0.000 0.288 73 G C -1.041 173.798 174.900 -0.101 0.000 1.182 73 G CA -0.924 44.093 45.100 -0.139 0.000 0.894 73 G HN 0.322 nan 8.290 nan 0.000 0.521 74 P HA -0.053 nan 4.420 nan 0.000 0.218 74 P C 1.194 178.489 177.300 -0.009 0.000 1.149 74 P CA 1.123 64.217 63.100 -0.010 0.000 0.817 74 P CB 0.310 32.031 31.700 0.034 0.000 0.785 75 K N -0.766 119.627 120.400 -0.012 0.000 2.432 75 K HA 0.004 4.324 4.320 0.001 0.000 0.196 75 K C 0.340 176.928 176.600 -0.021 0.000 1.038 75 K CA 0.341 56.622 56.287 -0.009 0.000 0.986 75 K CB -0.201 32.296 32.500 -0.005 0.000 0.782 75 K HN 0.216 nan 8.250 nan 0.000 0.485 76 D N 0.473 120.849 120.400 -0.041 0.000 2.304 76 D HA -0.024 4.616 4.640 0.001 0.000 0.247 76 D C 0.923 177.195 176.300 -0.046 0.000 1.089 76 D CA -0.006 53.964 54.000 -0.050 0.000 0.910 76 D CB 1.602 42.355 40.800 -0.079 0.000 1.199 76 D HN -0.067 nan 8.370 nan 0.000 0.426 77 E N 0.740 120.917 120.200 -0.037 0.000 2.072 77 E HA -0.130 4.221 4.350 0.001 0.000 0.190 77 E C -0.031 176.541 176.600 -0.047 0.000 0.982 77 E CA 0.965 57.346 56.400 -0.031 0.000 0.803 77 E CB 0.173 29.861 29.700 -0.020 0.000 0.755 77 E HN 0.261 nan 8.360 nan 0.000 0.453 78 E N 1.762 121.926 120.200 -0.061 0.000 1.944 78 E HA 0.093 4.443 4.350 0.001 0.000 0.272 78 E C -0.312 176.203 176.600 -0.140 0.000 1.195 78 E CA 0.175 56.524 56.400 -0.085 0.000 0.926 78 E CB 0.033 29.688 29.700 -0.076 0.000 1.051 78 E HN 0.302 nan 8.360 nan 0.000 0.404 79 R N 1.305 121.713 120.500 -0.153 0.000 2.690 79 R HA 0.384 4.724 4.340 0.001 0.000 0.269 79 R C -0.808 175.394 176.300 -0.163 0.000 1.037 79 R CA -0.829 55.135 56.100 -0.226 0.000 0.877 79 R CB 0.833 31.035 30.300 -0.163 0.000 1.255 79 R HN 0.285 nan 8.270 nan 0.000 0.467 80 H N 0.045 119.079 119.070 -0.060 0.000 2.615 80 H HA 0.108 4.665 4.556 0.001 0.000 0.363 80 H C 1.128 176.381 175.328 -0.126 0.000 1.148 80 H CA -0.563 55.440 56.048 -0.075 0.000 1.401 80 H CB 1.608 31.402 29.762 0.052 0.000 1.461 80 H HN 0.298 nan 8.280 nan 0.000 0.588 81 V N 2.385 122.218 119.914 -0.135 0.000 2.324 81 V HA -0.244 3.876 4.120 0.001 0.000 0.250 81 V C 2.329 178.424 176.094 0.003 0.000 1.060 81 V CA 2.393 64.571 62.300 -0.203 0.000 1.042 81 V CB -0.772 30.686 31.823 -0.608 0.000 0.650 81 V HN 1.085 nan 8.190 nan 0.000 0.450 82 G N -0.715 108.130 108.800 0.074 0.000 2.776 82 G HA2 -0.093 3.867 3.960 0.001 0.000 0.209 82 G HA3 -0.093 3.867 3.960 0.001 0.000 0.209 82 G C 0.240 175.170 174.900 0.051 0.000 1.145 82 G CA -0.013 45.161 45.100 0.122 0.000 0.791 82 G HN 0.465 nan 8.290 nan 0.000 0.530 83 D N 0.676 121.122 120.400 0.077 0.000 2.359 83 D HA 0.188 4.828 4.640 0.001 0.000 0.250 83 D C 1.009 177.330 176.300 0.035 0.000 1.264 83 D CA 0.093 54.120 54.000 0.045 0.000 0.911 83 D CB 1.214 41.997 40.800 -0.028 0.000 1.056 83 D HN 0.118 nan 8.370 nan 0.000 0.499 84 L N 1.540 122.796 121.223 0.054 0.000 2.769 84 L HA 0.244 4.584 4.340 0.001 0.000 0.240 84 L C 1.530 178.519 176.870 0.198 0.000 1.163 84 L CA -0.258 54.663 54.840 0.135 0.000 0.962 84 L CB -0.149 42.005 42.059 0.158 0.000 1.258 84 L HN 0.562 nan 8.230 nan 0.000 0.513 85 G N 1.058 109.941 108.800 0.137 0.000 2.527 85 G HA2 -0.262 3.699 3.960 0.001 0.000 0.268 85 G HA3 -0.262 3.699 3.960 0.001 0.000 0.268 85 G C -0.213 174.796 174.900 0.182 0.000 1.175 85 G CA -0.358 44.817 45.100 0.126 0.000 0.962 85 G HN 0.291 nan 8.290 nan 0.000 0.560 86 N N -0.004 118.779 118.700 0.139 0.000 2.335 86 N HA 0.654 5.394 4.740 0.001 0.000 0.304 86 N C 0.189 175.738 175.510 0.064 0.000 1.135 86 N CA 0.258 53.385 53.050 0.128 0.000 0.817 86 N CB 2.130 40.663 38.487 0.077 0.000 1.294 86 N HN 1.276 nan 8.380 nan 0.000 0.497 87 V N -1.735 118.190 119.914 0.018 0.000 2.994 87 V HA 0.765 4.885 4.120 0.001 0.000 0.318 87 V C -0.105 175.994 176.094 0.009 0.000 1.085 87 V CA -0.466 61.775 62.300 -0.099 0.000 0.998 87 V CB 1.670 33.275 31.823 -0.363 0.000 1.063 87 V HN 0.580 nan 8.190 nan 0.000 0.447 88 T N 2.289 116.837 114.554 -0.010 0.000 2.809 88 T HA 0.765 5.115 4.350 0.001 0.000 0.284 88 T C -0.100 174.622 174.700 0.037 0.000 0.992 88 T CA 0.104 62.226 62.100 0.038 0.000 0.957 88 T CB 1.170 70.045 68.868 0.012 0.000 0.942 88 T HN 1.322 nan 8.240 nan 0.000 0.439 89 A N 3.537 126.417 122.820 0.100 0.000 2.328 89 A HA 0.603 4.923 4.320 0.001 0.000 0.284 89 A C 0.492 178.102 177.584 0.044 0.000 1.160 89 A CA -0.821 51.249 52.037 0.056 0.000 0.818 89 A CB 0.151 19.194 19.000 0.073 0.000 1.087 89 A HN 0.873 nan 8.150 nan 0.000 0.504 90 D N 1.695 122.106 120.400 0.018 0.000 2.356 90 D HA 0.024 4.664 4.640 0.001 0.000 0.258 90 D C 1.117 177.428 176.300 0.019 0.000 1.279 90 D CA 0.064 54.073 54.000 0.015 0.000 1.016 90 D CB 0.323 41.126 40.800 0.004 0.000 1.107 90 D HN 0.551 nan 8.370 nan 0.000 0.544 91 K N -1.192 119.216 120.400 0.014 0.000 2.283 91 K HA -0.104 4.217 4.320 0.001 0.000 0.202 91 K C 0.324 176.931 176.600 0.012 0.000 1.048 91 K CA 1.112 57.408 56.287 0.014 0.000 0.948 91 K CB -0.136 32.370 32.500 0.010 0.000 0.742 91 K HN 0.205 nan 8.250 nan 0.000 0.458 92 D N 0.487 120.892 120.400 0.007 0.000 2.340 92 D HA 0.054 4.694 4.640 0.001 0.000 0.220 92 D C 0.902 177.202 176.300 -0.000 0.000 1.039 92 D CA 0.952 54.954 54.000 0.003 0.000 0.866 92 D CB 0.743 41.543 40.800 -0.001 0.000 0.913 92 D HN 0.538 nan 8.370 nan 0.000 0.523 93 G N 0.508 109.310 108.800 0.003 0.000 2.132 93 G HA2 -0.250 3.710 3.960 0.001 0.000 0.234 93 G HA3 -0.250 3.710 3.960 0.001 0.000 0.234 93 G C 0.169 175.053 174.900 -0.028 0.000 0.989 93 G CA 0.009 45.106 45.100 -0.006 0.000 0.676 93 G HN 0.264 nan 8.290 nan 0.000 0.522 94 V N 0.899 120.800 119.914 -0.021 0.000 2.370 94 V HA 0.764 4.884 4.120 0.001 0.000 0.283 94 V C 0.614 176.686 176.094 -0.036 0.000 1.023 94 V CA -0.163 62.117 62.300 -0.032 0.000 0.857 94 V CB 1.562 33.371 31.823 -0.022 0.000 0.985 94 V HN 1.109 nan 8.190 nan 0.000 0.443 95 A N 3.758 126.542 122.820 -0.060 0.000 2.249 95 A HA 0.532 4.853 4.320 0.001 0.000 0.314 95 A C -0.211 177.325 177.584 -0.079 0.000 1.290 95 A CA -0.562 51.431 52.037 -0.073 0.000 0.893 95 A CB 0.134 19.067 19.000 -0.111 0.000 1.165 95 A HN 0.770 nan 8.150 nan 0.000 0.530 96 D N 3.187 123.553 120.400 -0.057 0.000 2.468 96 D HA 0.242 4.883 4.640 0.001 0.000 0.218 96 D C -0.045 176.221 176.300 -0.057 0.000 1.155 96 D CA 0.180 54.155 54.000 -0.042 0.000 0.924 96 D CB 1.236 42.028 40.800 -0.013 0.000 1.029 96 D HN 0.232 nan 8.370 nan 0.000 0.515 97 V N 1.749 121.604 119.914 -0.098 0.000 2.572 97 V HA 0.158 4.279 4.120 0.001 0.000 0.291 97 V C 0.764 176.846 176.094 -0.020 0.000 1.039 97 V CA 0.267 62.479 62.300 -0.146 0.000 1.055 97 V CB 1.237 32.880 31.823 -0.300 0.000 0.969 97 V HN 0.411 nan 8.190 nan 0.000 0.482 98 S N 5.825 121.518 115.700 -0.013 0.000 2.680 98 S HA 0.669 5.140 4.470 0.001 0.000 0.262 98 S C -1.050 173.574 174.600 0.041 0.000 1.138 98 S CA -0.470 57.761 58.200 0.053 0.000 1.072 98 S CB 0.269 63.491 63.200 0.037 0.000 1.097 98 S HN 0.539 nan 8.310 nan 0.000 0.468 99 I N 3.039 123.655 120.570 0.077 0.000 2.608 99 I HA 0.523 4.694 4.170 0.001 0.000 0.295 99 I C -0.290 175.890 176.117 0.105 0.000 1.049 99 I CA -0.593 60.760 61.300 0.089 0.000 1.063 99 I CB 2.251 40.331 38.000 0.134 0.000 1.248 99 I HN 0.535 nan 8.210 nan 0.000 0.424 100 E N 3.997 124.249 120.200 0.088 0.000 2.199 100 E HA 0.448 4.798 4.350 0.001 0.000 0.265 100 E C -1.836 174.821 176.600 0.096 0.000 0.882 100 E CA -0.530 55.924 56.400 0.091 0.000 0.759 100 E CB 1.941 31.676 29.700 0.059 0.000 1.148 100 E HN 0.582 nan 8.360 nan 0.000 0.412 101 D N 1.596 122.066 120.400 0.116 0.000 2.879 101 D HA 0.287 4.927 4.640 0.001 0.000 0.236 101 D C -0.636 175.731 176.300 0.111 0.000 1.171 101 D CA -0.412 53.655 54.000 0.112 0.000 0.868 101 D CB 1.923 42.804 40.800 0.134 0.000 1.598 101 D HN 0.220 nan 8.370 nan 0.000 0.497 102 S N 1.236 116.990 115.700 0.091 0.000 2.559 102 S HA 0.103 4.574 4.470 0.001 0.000 0.226 102 S C 1.259 175.918 174.600 0.100 0.000 1.000 102 S CA -0.258 57.993 58.200 0.085 0.000 0.948 102 S CB 0.644 63.880 63.200 0.060 0.000 0.870 102 S HN 0.385 nan 8.310 nan 0.000 0.497 103 V N 2.276 122.260 119.914 0.117 0.000 2.492 103 V HA 0.192 4.312 4.120 0.001 0.000 0.241 103 V C 1.091 177.317 176.094 0.221 0.000 1.041 103 V CA 0.506 62.902 62.300 0.159 0.000 1.057 103 V CB -0.303 31.581 31.823 0.102 0.000 0.711 103 V HN 0.558 nan 8.190 nan 0.000 0.468 104 I N -1.027 119.649 120.570 0.175 0.000 3.060 104 I HA 0.429 4.599 4.170 0.001 0.000 0.285 104 I C 0.152 176.382 176.117 0.187 0.000 1.190 104 I CA 0.586 62.005 61.300 0.198 0.000 1.363 104 I CB 0.664 38.772 38.000 0.180 0.000 1.396 104 I HN 0.141 nan 8.210 nan 0.000 0.607 105 S N 2.703 118.508 115.700 0.174 0.000 2.607 105 S HA 0.558 5.029 4.470 0.001 0.000 0.273 105 S C -0.107 174.530 174.600 0.062 0.000 1.148 105 S CA -0.907 57.365 58.200 0.120 0.000 0.833 105 S CB 1.621 64.890 63.200 0.115 0.000 1.130 105 S HN 0.696 nan 8.310 nan 0.000 0.470 106 L N 2.434 123.683 121.223 0.043 0.000 2.700 106 L HA 0.375 4.715 4.340 0.001 0.000 0.234 106 L C 0.371 177.241 176.870 0.001 0.000 1.156 106 L CA -0.088 54.751 54.840 -0.003 0.000 0.946 106 L CB -0.063 42.004 42.059 0.012 0.000 1.216 106 L HN 0.669 nan 8.230 nan 0.000 0.493 107 S N -1.972 113.741 115.700 0.021 0.000 2.643 107 S HA 0.819 5.289 4.470 0.001 0.000 0.270 107 S C 0.008 174.627 174.600 0.032 0.000 1.166 107 S CA -0.132 58.078 58.200 0.018 0.000 0.815 107 S CB 1.998 65.207 63.200 0.015 0.000 1.139 107 S HN 0.317 nan 8.310 nan 0.000 0.472 108 G N 1.338 110.154 108.800 0.026 0.000 2.539 108 G HA2 -0.210 3.751 3.960 0.001 0.000 0.256 108 G HA3 -0.210 3.751 3.960 0.001 0.000 0.256 108 G C -0.029 174.913 174.900 0.071 0.000 1.233 108 G CA 0.558 45.675 45.100 0.030 0.000 0.936 108 G HN 0.823 nan 8.290 nan 0.000 0.571 109 D N -0.190 120.263 120.400 0.088 0.000 2.305 109 D HA 0.038 4.679 4.640 0.001 0.000 0.206 109 D C 1.503 178.043 176.300 0.401 0.000 0.974 109 D CA 0.952 55.065 54.000 0.187 0.000 0.871 109 D CB 0.033 40.921 40.800 0.147 0.000 0.947 109 D HN 0.639 nan 8.370 nan 0.000 0.516 110 H N -0.145 119.016 119.070 0.152 0.000 2.519 110 H HA 0.140 4.696 4.556 0.001 0.000 0.289 110 H C 0.629 176.127 175.328 0.284 0.000 1.040 110 H CA -0.718 55.480 56.048 0.251 0.000 1.165 110 H CB 0.402 30.234 29.762 0.117 0.000 1.462 110 H HN 0.014 nan 8.280 nan 0.000 0.555 111 C N 2.386 121.839 119.300 0.255 0.000 2.596 111 C HA 0.012 4.473 4.460 0.001 0.000 0.414 111 C C 2.016 176.944 174.990 -0.105 0.000 1.396 111 C CA -0.146 58.911 59.018 0.064 0.000 1.698 111 C CB -1.246 26.501 27.740 0.013 0.000 2.572 111 C HN 0.691 nan 8.230 nan 0.000 0.604 112 I N 4.058 124.524 120.570 -0.173 0.000 4.018 112 I HA 0.375 4.545 4.170 0.001 0.000 0.337 112 I C 0.433 176.336 176.117 -0.356 0.000 1.327 112 I CA -0.224 60.870 61.300 -0.343 0.000 1.100 112 I CB -0.314 37.518 38.000 -0.279 0.000 1.025 112 I HN 0.482 nan 8.210 nan 0.000 0.396 113 I N 3.727 124.133 120.570 -0.273 0.000 2.668 113 I HA 0.159 4.330 4.170 0.001 0.000 0.285 113 I C 1.484 177.481 176.117 -0.200 0.000 1.168 113 I CA 1.483 62.645 61.300 -0.230 0.000 1.424 113 I CB 0.424 38.329 38.000 -0.158 0.000 1.377 113 I HN 0.553 nan 8.210 nan 0.000 0.560 114 G N 4.842 113.536 108.800 -0.176 0.000 2.157 114 G HA2 -0.225 3.736 3.960 0.001 0.000 0.248 114 G HA3 -0.225 3.736 3.960 0.001 0.000 0.248 114 G C 0.342 175.153 174.900 -0.148 0.000 0.979 114 G CA -0.356 44.665 45.100 -0.131 0.000 0.650 114 G HN 0.591 nan 8.290 nan 0.000 0.529 115 R N -0.503 119.866 120.500 -0.219 0.000 2.797 115 R HA 0.686 5.027 4.340 0.001 0.000 0.251 115 R C -0.511 175.688 176.300 -0.168 0.000 1.107 115 R CA -0.442 55.517 56.100 -0.234 0.000 1.084 115 R CB 0.824 30.877 30.300 -0.412 0.000 1.205 115 R HN 0.108 nan 8.270 nan 0.000 0.515 116 T N 1.795 116.272 114.554 -0.129 0.000 2.795 116 T HA 0.286 4.636 4.350 0.001 0.000 0.282 116 T C -0.704 173.941 174.700 -0.091 0.000 0.980 116 T CA -0.541 61.511 62.100 -0.080 0.000 1.012 116 T CB 0.888 69.738 68.868 -0.030 0.000 0.936 116 T HN 0.141 nan 8.240 nan 0.000 0.457 117 L N 5.004 126.184 121.223 -0.072 0.000 2.312 117 L HA 0.785 5.126 4.340 0.001 0.000 0.281 117 L C -0.626 176.205 176.870 -0.065 0.000 1.070 117 L CA -0.294 54.492 54.840 -0.090 0.000 0.805 117 L CB 1.211 43.264 42.059 -0.010 0.000 1.174 117 L HN 0.454 nan 8.230 nan 0.000 0.434 118 V N 5.898 125.755 119.914 -0.095 0.000 2.841 118 V HA 0.631 4.752 4.120 0.001 0.000 0.310 118 V C -1.415 174.728 176.094 0.081 0.000 1.090 118 V CA -0.579 61.709 62.300 -0.020 0.000 0.930 118 V CB 2.461 34.264 31.823 -0.033 0.000 1.014 118 V HN 0.630 nan 8.190 nan 0.000 0.425 119 V N 6.457 126.442 119.914 0.119 0.000 2.581 119 V HA 0.684 4.804 4.120 0.001 0.000 0.303 119 V C -0.480 175.674 176.094 0.100 0.000 1.041 119 V CA -0.236 62.207 62.300 0.238 0.000 0.907 119 V CB 1.758 33.725 31.823 0.239 0.000 0.994 119 V HN 1.009 nan 8.190 nan 0.000 0.442 120 H N 3.173 122.351 119.070 0.180 0.000 2.676 120 H HA 0.333 4.890 4.556 0.001 0.000 0.352 120 H C 0.546 176.032 175.328 0.264 0.000 1.193 120 H CA -0.193 55.957 56.048 0.170 0.000 1.243 120 H CB 2.182 32.031 29.762 0.145 0.000 1.751 120 H HN 0.829 nan 8.280 nan 0.000 0.567 121 E N 1.099 121.491 120.200 0.320 0.000 2.077 121 E HA -0.110 4.240 4.350 0.001 0.000 0.193 121 E C -0.321 176.411 176.600 0.221 0.000 0.989 121 E CA 1.273 57.835 56.400 0.269 0.000 0.800 121 E CB 0.374 30.171 29.700 0.163 0.000 0.746 121 E HN 0.424 nan 8.360 nan 0.000 0.452 122 K N -0.850 119.632 120.400 0.137 0.000 2.378 122 K HA 0.559 4.879 4.320 0.001 0.000 0.244 122 K C -0.792 175.790 176.600 -0.031 0.000 1.039 122 K CA -0.584 55.690 56.287 -0.022 0.000 0.863 122 K CB 1.536 34.041 32.500 0.008 0.000 1.326 122 K HN 0.011 nan 8.250 nan 0.000 0.460 123 A N 1.209 123.984 122.820 -0.074 0.000 2.498 123 A HA 0.007 4.328 4.320 0.001 0.000 0.239 123 A C -0.136 177.453 177.584 0.009 0.000 1.068 123 A CA 0.064 52.083 52.037 -0.030 0.000 0.766 123 A CB -0.044 18.934 19.000 -0.036 0.000 1.003 123 A HN 0.661 nan 8.150 nan 0.000 0.497 124 D N 1.259 121.684 120.400 0.041 0.000 2.417 124 D HA 0.064 4.705 4.640 0.001 0.000 0.250 124 D C 0.520 176.866 176.300 0.077 0.000 1.166 124 D CA 0.053 54.096 54.000 0.072 0.000 0.881 124 D CB 0.871 41.752 40.800 0.135 0.000 1.164 124 D HN 0.548 nan 8.370 nan 0.000 0.467 125 D N 3.773 124.218 120.400 0.076 0.000 2.349 125 D HA -0.084 4.556 4.640 0.001 0.000 0.224 125 D C 1.212 177.560 176.300 0.080 0.000 1.029 125 D CA -0.030 54.006 54.000 0.060 0.000 0.879 125 D CB -0.526 40.296 40.800 0.037 0.000 0.906 125 D HN 0.571 nan 8.370 nan 0.000 0.528 126 L N -1.377 119.931 121.223 0.142 0.000 4.040 126 L HA -0.206 4.134 4.340 0.001 0.000 0.410 126 L C 1.299 178.183 176.870 0.023 0.000 1.187 126 L CA 0.144 55.015 54.840 0.051 0.000 0.956 126 L CB -2.216 39.842 42.059 -0.001 0.000 2.022 126 L HN 0.388 nan 8.230 nan 0.000 0.897 127 G N -0.633 108.256 108.800 0.148 0.000 2.159 127 G HA2 -0.309 3.652 3.960 0.001 0.000 0.256 127 G HA3 -0.309 3.652 3.960 0.001 0.000 0.256 127 G C 0.606 175.529 174.900 0.038 0.000 0.977 127 G CA 0.588 45.744 45.100 0.093 0.000 0.652 127 G HN 0.538 nan 8.290 nan 0.000 0.531 128 K N 0.350 120.770 120.400 0.033 0.000 2.493 128 K HA 0.370 4.691 4.320 0.001 0.000 0.207 128 K C 1.948 178.557 176.600 0.015 0.000 1.033 128 K CA 0.294 56.590 56.287 0.015 0.000 1.161 128 K CB 0.877 33.382 32.500 0.008 0.000 0.873 128 K HN 0.273 nan 8.250 nan 0.000 0.491 129 G N 0.911 109.724 108.800 0.020 0.000 2.777 129 G HA2 0.046 4.006 3.960 0.001 0.000 0.211 129 G HA3 0.046 4.006 3.960 0.001 0.000 0.211 129 G C 0.994 175.899 174.900 0.008 0.000 1.149 129 G CA 0.280 45.388 45.100 0.013 0.000 0.785 129 G HN 0.387 nan 8.290 nan 0.000 0.536 130 G N 0.306 109.111 108.800 0.008 0.000 2.249 130 G HA2 -0.254 3.706 3.960 0.001 0.000 0.273 130 G HA3 -0.254 3.706 3.960 0.001 0.000 0.273 130 G C 0.086 174.988 174.900 0.003 0.000 1.036 130 G CA 0.669 45.772 45.100 0.005 0.000 0.824 130 G HN 1.061 nan 8.290 nan 0.000 0.504 131 N N -2.019 116.683 118.700 0.003 0.000 2.697 131 N HA 0.479 5.220 4.740 0.001 0.000 0.272 131 N C 0.597 176.106 175.510 -0.000 0.000 1.381 131 N CA -0.546 52.504 53.050 0.001 0.000 0.797 131 N CB 0.573 39.060 38.487 -0.001 0.000 1.523 131 N HN 0.014 nan 8.380 nan 0.000 0.518 132 E N -0.759 119.439 120.200 -0.003 0.000 2.106 132 E HA -0.133 4.218 4.350 0.001 0.000 0.192 132 E C 0.625 177.217 176.600 -0.013 0.000 0.984 132 E CA 0.856 57.253 56.400 -0.005 0.000 0.806 132 E CB 0.134 29.831 29.700 -0.005 0.000 0.750 132 E HN 0.501 nan 8.360 nan 0.000 0.458 133 E N 0.129 120.317 120.200 -0.019 0.000 2.204 133 E HA -0.141 4.209 4.350 0.001 0.000 0.195 133 E C 2.009 178.578 176.600 -0.053 0.000 0.990 133 E CA 0.472 56.848 56.400 -0.039 0.000 0.821 133 E CB -0.144 29.536 29.700 -0.033 0.000 0.750 133 E HN 0.068 nan 8.360 nan 0.000 0.477 134 S N 0.173 115.860 115.700 -0.021 0.000 2.368 134 S HA -0.119 4.352 4.470 0.001 0.000 0.225 134 S C 1.888 176.514 174.600 0.043 0.000 1.030 134 S CA 1.946 60.148 58.200 0.005 0.000 0.999 134 S CB -0.153 63.061 63.200 0.022 0.000 0.844 134 S HN 0.408 nan 8.310 nan 0.000 0.459 135 T N -1.934 112.640 114.554 0.034 0.000 3.144 135 T HA 0.366 4.716 4.350 0.001 0.000 0.249 135 T C 1.191 175.930 174.700 0.064 0.000 1.089 135 T CA 0.095 62.231 62.100 0.061 0.000 0.989 135 T CB 0.289 69.173 68.868 0.027 0.000 0.992 135 T HN 0.187 nan 8.240 nan 0.000 0.540 136 K N 1.590 121.989 120.400 -0.002 0.000 2.266 136 K HA 0.163 4.484 4.320 0.001 0.000 0.209 136 K C 2.218 178.683 176.600 -0.225 0.000 1.065 136 K CA 1.144 57.409 56.287 -0.037 0.000 0.946 136 K CB 0.324 32.779 32.500 -0.075 0.000 1.069 136 K HN 0.366 nan 8.250 nan 0.000 0.472 137 T N -4.639 109.689 114.554 -0.377 0.000 2.969 137 T HA 0.264 4.615 4.350 0.001 0.000 0.258 137 T C 1.165 175.464 174.700 -0.669 0.000 0.962 137 T CA 0.409 62.183 62.100 -0.543 0.000 0.903 137 T CB 0.944 69.644 68.868 -0.280 0.000 1.177 137 T HN 0.277 nan 8.240 nan 0.000 0.511 138 G N 2.603 111.078 108.800 -0.541 0.000 2.143 138 G HA2 -0.296 3.665 3.960 0.001 0.000 0.249 138 G HA3 -0.296 3.665 3.960 0.001 0.000 0.249 138 G C 0.280 175.128 174.900 -0.088 0.000 0.981 138 G CA 0.008 44.987 45.100 -0.203 0.000 0.665 138 G HN 0.668 nan 8.290 nan 0.000 0.528 139 N N -2.003 116.633 118.700 -0.106 0.000 2.738 139 N HA -0.229 4.512 4.740 0.001 0.000 0.249 139 N C 1.134 176.619 175.510 -0.042 0.000 1.047 139 N CA 1.425 54.444 53.050 -0.052 0.000 0.707 139 N CB -1.337 37.137 38.487 -0.021 0.000 0.937 139 N HN 1.621 nan 8.380 nan 0.000 0.545 140 A N -0.363 122.400 122.820 -0.095 0.000 2.337 140 A HA 0.521 4.841 4.320 0.001 0.000 0.227 140 A C 1.517 179.154 177.584 0.089 0.000 1.259 140 A CA 1.188 53.183 52.037 -0.071 0.000 0.870 140 A CB -0.082 18.764 19.000 -0.257 0.000 0.927 140 A HN 1.166 nan 8.150 nan 0.000 0.497 141 G N -0.411 108.452 108.800 0.106 0.000 2.598 141 G HA2 -0.175 3.786 3.960 0.001 0.000 0.244 141 G HA3 -0.175 3.786 3.960 0.001 0.000 0.244 141 G C 0.184 175.244 174.900 0.267 0.000 1.302 141 G CA -0.237 44.955 45.100 0.153 0.000 0.903 141 G HN 0.886 nan 8.290 nan 0.000 0.575 142 S N 0.704 116.508 115.700 0.173 0.000 2.573 142 S HA 0.377 4.848 4.470 0.001 0.000 0.277 142 S C 0.931 175.535 174.600 0.007 0.000 1.346 142 S CA -0.086 58.176 58.200 0.105 0.000 1.034 142 S CB 0.500 63.733 63.200 0.055 0.000 0.879 142 S HN 0.651 nan 8.310 nan 0.000 0.528 143 R N 1.938 122.337 120.500 -0.169 0.000 2.316 143 R HA 0.209 4.549 4.340 0.001 0.000 0.314 143 R C 0.515 176.718 176.300 -0.163 0.000 1.069 143 R CA -0.166 55.700 56.100 -0.391 0.000 0.959 143 R CB 0.170 30.293 30.300 -0.296 0.000 0.987 143 R HN 0.606 nan 8.270 nan 0.000 0.446 144 L N 1.400 122.544 121.223 -0.131 0.000 2.408 144 L HA 0.308 4.648 4.340 0.001 0.000 0.215 144 L C 0.630 177.472 176.870 -0.047 0.000 1.081 144 L CA 0.219 55.027 54.840 -0.053 0.000 0.840 144 L CB 0.306 42.351 42.059 -0.022 0.000 1.002 144 L HN 0.675 nan 8.230 nan 0.000 0.468 145 A N -0.478 122.311 122.820 -0.052 0.000 2.594 145 A HA 0.600 4.921 4.320 0.001 0.000 0.296 145 A C -1.102 176.469 177.584 -0.022 0.000 1.061 145 A CA -0.635 51.385 52.037 -0.028 0.000 0.689 145 A CB 1.111 20.102 19.000 -0.015 0.000 1.280 145 A HN 0.221 nan 8.150 nan 0.000 0.406 146 c N -0.507 118.084 118.600 -0.014 0.000 3.318 146 c HA 1.078 5.648 4.570 0.001 0.000 0.322 146 c C 0.171 174.260 174.090 -0.002 0.000 1.398 146 c CA -0.025 56.298 56.329 -0.009 0.000 1.339 146 c CB 1.247 43.744 42.510 -0.022 0.000 1.668 146 c HN 2.489 nan 8.230 nan 0.000 0.462 147 G N -0.256 108.543 108.800 -0.002 0.000 2.623 147 G HA2 0.620 4.581 3.960 0.001 0.000 0.290 147 G HA3 0.620 4.581 3.960 0.001 0.000 0.290 147 G C -1.748 173.142 174.900 -0.016 0.000 1.437 147 G CA -0.482 44.616 45.100 -0.004 0.000 0.798 147 G HN 1.274 nan 8.290 nan 0.000 0.488 148 V N 0.992 120.892 119.914 -0.024 0.000 2.546 148 V HA 0.321 4.442 4.120 0.001 0.000 0.284 148 V C 0.518 176.575 176.094 -0.062 0.000 1.050 148 V CA -0.392 61.880 62.300 -0.048 0.000 0.981 148 V CB 1.257 33.055 31.823 -0.042 0.000 0.990 148 V HN 0.536 nan 8.190 nan 0.000 0.474 149 I N 4.387 124.887 120.570 -0.117 0.000 2.436 149 I HA 0.407 4.578 4.170 0.001 0.000 0.289 149 I C 1.012 177.040 176.117 -0.148 0.000 1.083 149 I CA 0.655 61.852 61.300 -0.172 0.000 1.372 149 I CB 0.480 38.250 38.000 -0.382 0.000 1.408 149 I HN 0.742 nan 8.210 nan 0.000 0.516 150 G N 6.460 115.203 108.800 -0.096 0.000 2.454 150 G HA2 0.671 4.631 3.960 0.001 0.000 0.329 150 G HA3 0.671 4.631 3.960 0.001 0.000 0.329 150 G C -0.377 174.487 174.900 -0.060 0.000 1.177 150 G CA -0.883 44.175 45.100 -0.070 0.000 0.951 150 G HN 0.489 nan 8.290 nan 0.000 0.485 151 I N 1.103 121.645 120.570 -0.046 0.000 2.618 151 I HA 0.306 4.477 4.170 0.001 0.000 0.284 151 I C 0.912 177.024 176.117 -0.007 0.000 1.146 151 I CA 0.172 61.456 61.300 -0.027 0.000 1.425 151 I CB 0.877 38.864 38.000 -0.022 0.000 1.383 151 I HN 0.482 nan 8.210 nan 0.000 0.562 152 A N 6.290 129.116 122.820 0.010 0.000 2.350 152 A HA 0.510 4.831 4.320 0.001 0.000 0.318 152 A C -0.386 177.215 177.584 0.029 0.000 1.132 152 A CA -0.593 51.457 52.037 0.020 0.000 0.811 152 A CB 1.486 20.504 19.000 0.029 0.000 1.313 152 A HN 0.734 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481