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 3ewt_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMM 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 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 D N 2.544 122.941 120.400 -0.004 0.000 2.541 2 D HA 0.398 5.039 4.640 0.002 0.000 0.231 2 D C -0.021 176.278 176.300 -0.002 0.000 1.163 2 D CA 0.901 54.898 54.000 -0.006 0.000 1.077 2 D CB -0.375 40.417 40.800 -0.014 0.000 1.110 2 D HN 0.571 nan 8.370 nan 0.000 0.499 3 Q N 0.289 120.094 119.800 0.009 0.000 2.313 3 Q HA 0.274 4.616 4.340 0.002 0.000 0.255 3 Q C -1.157 174.865 176.000 0.037 0.000 0.944 3 Q CA -1.068 54.745 55.803 0.015 0.000 0.881 3 Q CB 1.249 29.994 28.738 0.012 0.000 1.375 3 Q HN 0.029 nan 8.270 nan 0.000 0.422 4 L N 1.163 122.418 121.223 0.054 0.000 2.349 4 L HA 0.590 4.931 4.340 0.002 0.000 0.275 4 L C 0.439 177.360 176.870 0.085 0.000 1.115 4 L CA -0.175 54.725 54.840 0.101 0.000 0.820 4 L CB 0.119 42.277 42.059 0.164 0.000 1.135 4 L HN 0.940 nan 8.230 nan 0.000 0.445 5 T N -0.830 113.773 114.554 0.081 0.000 2.849 5 T HA 0.187 4.538 4.350 0.002 0.000 0.276 5 T C 0.993 175.738 174.700 0.075 0.000 0.971 5 T CA -0.053 62.083 62.100 0.060 0.000 0.949 5 T CB 1.405 70.296 68.868 0.038 0.000 1.093 5 T HN 0.769 nan 8.240 nan 0.000 0.545 6 E N -0.169 120.065 120.200 0.056 0.000 2.118 6 E HA -0.151 4.200 4.350 0.002 0.000 0.195 6 E C 2.001 178.637 176.600 0.059 0.000 0.992 6 E CA 1.516 57.951 56.400 0.058 0.000 0.804 6 E CB 0.029 29.752 29.700 0.038 0.000 0.741 6 E HN 0.768 nan 8.360 nan 0.000 0.458 7 E N -0.241 119.983 120.200 0.040 0.000 2.170 7 E HA -0.120 4.231 4.350 0.002 0.000 0.191 7 E C 2.125 178.735 176.600 0.017 0.000 0.981 7 E CA 0.379 56.793 56.400 0.023 0.000 0.830 7 E CB 0.085 29.788 29.700 0.005 0.000 0.775 7 E HN 0.321 nan 8.360 nan 0.000 0.470 8 Q N 0.285 120.103 119.800 0.030 0.000 2.167 8 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 8 Q C 2.189 178.277 176.000 0.147 0.000 0.970 8 Q CA 0.737 56.543 55.803 0.004 0.000 0.855 8 Q CB 0.124 28.905 28.738 0.071 0.000 0.911 8 Q HN 0.281 nan 8.270 nan 0.000 0.438 9 I N 0.593 121.309 120.570 0.243 0.000 2.202 9 I HA -0.213 3.958 4.170 0.002 0.000 0.242 9 I C 2.373 178.678 176.117 0.314 0.000 1.091 9 I CA 1.266 62.789 61.300 0.371 0.000 1.368 9 I CB -1.485 36.672 38.000 0.262 0.000 1.058 9 I HN 0.084 nan 8.210 nan 0.000 0.410 10 A N 0.436 123.345 122.820 0.147 0.000 1.972 10 A HA -0.204 4.117 4.320 0.002 0.000 0.219 10 A C 2.216 179.847 177.584 0.077 0.000 1.169 10 A CA 1.523 53.605 52.037 0.075 0.000 0.635 10 A CB -0.581 18.438 19.000 0.032 0.000 0.810 10 A HN 0.513 nan 8.150 nan 0.000 0.446 11 E N -1.251 118.973 120.200 0.041 0.000 2.106 11 E HA -0.130 4.221 4.350 0.002 0.000 0.192 11 E C 1.587 178.235 176.600 0.079 0.000 0.984 11 E CA 1.050 57.438 56.400 -0.020 0.000 0.806 11 E CB -0.257 29.338 29.700 -0.174 0.000 0.750 11 E HN 0.671 nan 8.360 nan 0.000 0.458 12 F N 1.479 121.599 119.950 0.283 0.000 2.186 12 F HA -0.111 4.417 4.527 0.002 0.000 0.299 12 F C 2.360 178.528 175.800 0.614 0.000 1.090 12 F CA 1.005 59.295 58.000 0.483 0.000 1.307 12 F CB -0.256 39.024 39.000 0.467 0.000 1.019 12 F HN -0.111 nan 8.300 nan 0.000 0.489 13 K N 0.934 121.640 120.400 0.509 0.000 2.097 13 K HA -0.197 4.125 4.320 0.002 0.000 0.205 13 K C 1.977 178.660 176.600 0.138 0.000 1.050 13 K CA 1.612 57.898 56.287 -0.002 0.000 0.938 13 K CB -0.401 31.822 32.500 -0.460 0.000 0.718 13 K HN 0.352 nan 8.250 nan 0.000 0.442 14 E N -0.364 119.931 120.200 0.158 0.000 2.028 14 E HA -0.176 4.175 4.350 0.002 0.000 0.191 14 E C 1.832 178.549 176.600 0.195 0.000 0.988 14 E CA 1.152 57.629 56.400 0.129 0.000 0.799 14 E CB -0.297 29.455 29.700 0.087 0.000 0.755 14 E HN 0.356 nan 8.360 nan 0.000 0.447 15 A N 0.818 123.820 122.820 0.303 0.000 1.917 15 A HA -0.232 4.089 4.320 0.002 0.000 0.219 15 A C 2.051 179.906 177.584 0.452 0.000 1.182 15 A CA 1.642 53.931 52.037 0.420 0.000 0.633 15 A CB -1.102 18.270 19.000 0.620 0.000 0.819 15 A HN 0.567 nan 8.150 nan 0.000 0.448 16 F N 1.960 121.991 119.950 0.136 0.000 2.202 16 F HA -0.219 4.309 4.527 0.002 0.000 0.301 16 F C 2.669 178.463 175.800 -0.010 0.000 1.082 16 F CA 1.980 59.814 58.000 -0.277 0.000 1.313 16 F CB -0.242 38.606 39.000 -0.252 0.000 1.024 16 F HN 0.332 nan 8.300 nan 0.000 0.495 17 S N 0.284 116.026 115.700 0.069 0.000 2.423 17 S HA -0.145 4.326 4.470 0.002 0.000 0.231 17 S C 2.109 176.648 174.600 -0.101 0.000 1.014 17 S CA 1.033 59.210 58.200 -0.038 0.000 0.965 17 S CB -1.023 62.192 63.200 0.026 0.000 0.785 17 S HN 0.501 nan 8.310 nan 0.000 0.495 18 L N -0.539 120.623 121.223 -0.103 0.000 2.043 18 L HA -0.111 4.230 4.340 0.002 0.000 0.212 18 L C 2.328 178.947 176.870 -0.418 0.000 1.075 18 L CA 1.826 56.490 54.840 -0.293 0.000 0.752 18 L CB -0.664 41.116 42.059 -0.466 0.000 0.891 18 L HN 0.352 nan 8.230 nan 0.000 0.432 19 F N -0.742 119.086 119.950 -0.204 0.000 2.262 19 F HA -0.041 4.487 4.527 0.002 0.000 0.292 19 F C 1.359 176.980 175.800 -0.299 0.000 1.081 19 F CA 0.044 57.907 58.000 -0.228 0.000 1.355 19 F CB -0.339 38.509 39.000 -0.254 0.000 1.069 19 F HN -0.024 nan 8.300 nan 0.000 0.506 20 D N 1.235 121.466 120.400 -0.283 0.000 2.600 20 D HA 0.017 4.658 4.640 0.002 0.000 0.226 20 D C 1.208 177.419 176.300 -0.148 0.000 1.119 20 D CA 0.160 53.985 54.000 -0.293 0.000 1.051 20 D CB 0.057 40.544 40.800 -0.522 0.000 1.106 20 D HN -0.056 nan 8.370 nan 0.000 0.491 21 K N 1.284 121.624 120.400 -0.100 0.000 2.211 21 K HA -0.145 4.176 4.320 0.002 0.000 0.204 21 K C 0.887 177.457 176.600 -0.049 0.000 1.047 21 K CA 1.099 57.343 56.287 -0.072 0.000 0.935 21 K CB 0.051 32.517 32.500 -0.056 0.000 0.728 21 K HN 0.532 nan 8.250 nan 0.000 0.452 22 D N -1.284 119.092 120.400 -0.040 0.000 2.369 22 D HA 0.061 4.702 4.640 0.002 0.000 0.211 22 D C 0.972 177.266 176.300 -0.011 0.000 1.077 22 D CA 0.495 54.482 54.000 -0.021 0.000 0.842 22 D CB -0.045 40.747 40.800 -0.012 0.000 0.947 22 D HN 0.147 nan 8.370 nan 0.000 0.509 23 G N 2.267 111.057 108.800 -0.017 0.000 2.225 23 G HA2 -0.334 3.627 3.960 0.002 0.000 0.267 23 G HA3 -0.334 3.627 3.960 0.002 0.000 0.267 23 G C 0.591 175.512 174.900 0.036 0.000 1.024 23 G CA 0.685 45.791 45.100 0.010 0.000 0.784 23 G HN 0.564 nan 8.290 nan 0.000 0.507 24 D N -0.638 119.784 120.400 0.036 0.000 2.349 24 D HA 0.301 4.942 4.640 0.002 0.000 0.224 24 D C 1.806 178.162 176.300 0.092 0.000 1.029 24 D CA 0.748 54.778 54.000 0.051 0.000 0.879 24 D CB -0.563 40.259 40.800 0.037 0.000 0.906 24 D HN 1.557 nan 8.370 nan 0.000 0.528 25 G N -0.008 108.885 108.800 0.154 0.000 2.175 25 G HA2 -0.208 3.753 3.960 0.002 0.000 0.244 25 G HA3 -0.208 3.753 3.960 0.002 0.000 0.244 25 G C 0.314 175.444 174.900 0.383 0.000 0.982 25 G CA 0.431 45.702 45.100 0.285 0.000 0.641 25 G HN 0.855 nan 8.290 nan 0.000 0.527 26 T N -0.945 113.748 114.554 0.233 0.000 2.886 26 T HA 0.715 5.066 4.350 0.002 0.000 0.292 26 T C -0.219 174.512 174.700 0.051 0.000 1.012 26 T CA -1.049 61.172 62.100 0.202 0.000 0.982 26 T CB 2.286 71.227 68.868 0.122 0.000 1.018 26 T HN 0.482 nan 8.240 nan 0.000 0.451 27 I N 4.156 124.741 120.570 0.025 0.000 2.352 27 I HA 0.280 4.451 4.170 0.002 0.000 0.290 27 I C 1.362 177.492 176.117 0.022 0.000 1.036 27 I CA -0.421 60.855 61.300 -0.040 0.000 1.336 27 I CB 0.228 38.194 38.000 -0.056 0.000 1.407 27 I HN 0.982 nan 8.210 nan 0.000 0.497 28 T N 1.033 115.596 114.554 0.015 0.000 2.847 28 T HA 0.229 4.581 4.350 0.002 0.000 0.279 28 T C 1.534 176.251 174.700 0.029 0.000 0.984 28 T CA -0.026 62.089 62.100 0.024 0.000 0.988 28 T CB 1.148 70.027 68.868 0.019 0.000 1.040 28 T HN 0.729 nan 8.240 nan 0.000 0.528 29 T N -0.805 113.766 114.554 0.028 0.000 2.759 29 T HA -0.143 4.208 4.350 0.002 0.000 0.269 29 T C 1.653 176.370 174.700 0.028 0.000 1.042 29 T CA 1.023 63.141 62.100 0.029 0.000 1.140 29 T CB -0.511 68.372 68.868 0.024 0.000 0.864 29 T HN 0.676 nan 8.240 nan 0.000 0.455 30 K N 1.099 121.512 120.400 0.021 0.000 2.057 30 K HA -0.062 4.259 4.320 0.002 0.000 0.206 30 K C 2.574 179.185 176.600 0.018 0.000 1.050 30 K CA 1.626 57.922 56.287 0.017 0.000 0.935 30 K CB -0.156 32.350 32.500 0.010 0.000 0.715 30 K HN 0.553 nan 8.250 nan 0.000 0.439 31 E N 0.765 120.977 120.200 0.019 0.000 2.106 31 E HA -0.167 4.184 4.350 0.002 0.000 0.192 31 E C 1.944 178.580 176.600 0.059 0.000 0.984 31 E CA 0.553 56.966 56.400 0.021 0.000 0.806 31 E CB -0.010 29.693 29.700 0.005 0.000 0.750 31 E HN 0.064 nan 8.360 nan 0.000 0.458 32 L N 0.625 121.893 121.223 0.075 0.000 2.046 32 L HA -0.044 4.297 4.340 0.002 0.000 0.208 32 L C 2.159 179.081 176.870 0.088 0.000 1.077 32 L CA 2.028 56.935 54.840 0.113 0.000 0.747 32 L CB -0.851 41.261 42.059 0.087 0.000 0.896 32 L HN 0.098 nan 8.230 nan 0.000 0.432 33 G N -2.012 106.820 108.800 0.053 0.000 2.402 33 G HA2 -0.298 3.663 3.960 0.002 0.000 0.216 33 G HA3 -0.298 3.663 3.960 0.002 0.000 0.216 33 G C 1.576 176.493 174.900 0.027 0.000 1.162 33 G CA 1.234 46.356 45.100 0.037 0.000 0.777 33 G HN 0.493 nan 8.290 nan 0.000 0.539 34 T N -0.437 114.129 114.554 0.020 0.000 2.788 34 T HA -0.097 4.254 4.350 0.002 0.000 0.268 34 T C 2.328 177.025 174.700 -0.005 0.000 1.044 34 T CA 1.762 63.863 62.100 0.002 0.000 1.139 34 T CB -0.367 68.495 68.868 -0.009 0.000 0.867 34 T HN 0.011 nan 8.240 nan 0.000 0.454 35 V N 1.739 121.661 119.914 0.013 0.000 2.261 35 V HA -0.129 3.992 4.120 0.002 0.000 0.246 35 V C 2.925 179.035 176.094 0.027 0.000 1.047 35 V CA 1.873 64.173 62.300 0.001 0.000 1.015 35 V CB -0.692 31.163 31.823 0.052 0.000 0.642 35 V HN 0.414 nan 8.190 nan 0.000 0.446 36 M N -0.230 119.408 119.600 0.064 0.000 2.082 36 M HA -0.199 4.283 4.480 0.002 0.000 0.258 36 M C 2.285 178.595 176.300 0.017 0.000 1.069 36 M CA 1.843 57.175 55.300 0.053 0.000 1.102 36 M CB -1.344 31.292 32.600 0.059 0.000 1.336 36 M HN 0.288 nan 8.290 nan 0.000 0.404 37 R N -0.203 120.301 120.500 0.007 0.000 2.115 37 R HA -0.055 4.286 4.340 0.002 0.000 0.226 37 R C 2.235 178.522 176.300 -0.023 0.000 1.100 37 R CA 1.542 57.637 56.100 -0.007 0.000 0.980 37 R CB -0.406 29.891 30.300 -0.006 0.000 0.875 37 R HN 0.532 nan 8.270 nan 0.000 0.445 38 S N 0.408 116.090 115.700 -0.030 0.000 2.515 38 S HA -0.007 4.464 4.470 0.002 0.000 0.231 38 S C 1.468 176.029 174.600 -0.065 0.000 0.987 38 S CA 0.656 58.827 58.200 -0.048 0.000 0.936 38 S CB -0.035 63.130 63.200 -0.057 0.000 0.766 38 S HN 0.234 nan 8.310 nan 0.000 0.528 39 L N 0.861 122.049 121.223 -0.059 0.000 2.818 39 L HA 0.467 4.808 4.340 0.002 0.000 0.243 39 L C 1.562 178.391 176.870 -0.070 0.000 1.185 39 L CA 0.117 54.904 54.840 -0.088 0.000 0.988 39 L CB -0.152 41.862 42.059 -0.076 0.000 1.292 39 L HN 0.471 nan 8.230 nan 0.000 0.519 40 G N -0.683 108.087 108.800 -0.050 0.000 2.162 40 G HA2 -0.229 3.732 3.960 0.002 0.000 0.260 40 G HA3 -0.229 3.732 3.960 0.002 0.000 0.260 40 G C 0.315 175.203 174.900 -0.020 0.000 0.976 40 G CA -0.025 45.052 45.100 -0.038 0.000 0.655 40 G HN 0.340 nan 8.290 nan 0.000 0.533 41 Q N -0.472 119.322 119.800 -0.009 0.000 2.199 41 Q HA 0.598 4.939 4.340 0.002 0.000 0.232 41 Q C 0.038 176.041 176.000 0.006 0.000 0.969 41 Q CA -0.718 55.089 55.803 0.005 0.000 0.925 41 Q CB 1.024 29.774 28.738 0.021 0.000 1.198 41 Q HN 0.266 nan 8.270 nan 0.000 0.494 42 N N 0.856 119.562 118.700 0.011 0.000 2.687 42 N HA 0.213 4.955 4.740 0.002 0.000 0.275 42 N C -2.591 172.927 175.510 0.014 0.000 1.789 42 N CA -0.988 52.068 53.050 0.009 0.000 0.806 42 N CB 0.517 39.007 38.487 0.004 0.000 1.256 42 N HN 0.278 nan 8.380 nan 0.000 0.500 43 P HA 0.158 nan 4.420 nan 0.000 0.272 43 P C 0.204 177.514 177.300 0.017 0.000 1.223 43 P CA -0.095 63.017 63.100 0.021 0.000 0.784 43 P CB 0.709 32.426 31.700 0.028 0.000 0.923 44 T N -1.669 112.894 114.554 0.015 0.000 2.788 44 T HA 0.078 4.429 4.350 0.002 0.000 0.280 44 T C 1.431 176.140 174.700 0.014 0.000 0.984 44 T CA -0.469 61.639 62.100 0.013 0.000 0.972 44 T CB 0.615 69.489 68.868 0.011 0.000 1.039 44 T HN 0.534 nan 8.240 nan 0.000 0.530 45 E N 0.915 121.123 120.200 0.012 0.000 2.085 45 E HA -0.181 4.170 4.350 0.002 0.000 0.194 45 E C 2.155 178.764 176.600 0.014 0.000 0.994 45 E CA 1.738 58.146 56.400 0.013 0.000 0.801 45 E CB -1.184 28.523 29.700 0.011 0.000 0.743 45 E HN 0.768 nan 8.360 nan 0.000 0.453 46 A N 1.479 124.306 122.820 0.012 0.000 1.897 46 A HA -0.154 4.167 4.320 0.002 0.000 0.215 46 A C 2.137 179.729 177.584 0.014 0.000 1.181 46 A CA 1.416 53.460 52.037 0.012 0.000 0.620 46 A CB -0.505 18.501 19.000 0.010 0.000 0.821 46 A HN 0.332 nan 8.150 nan 0.000 0.443 47 E N -0.112 120.097 120.200 0.015 0.000 2.085 47 E HA -0.185 4.166 4.350 0.002 0.000 0.194 47 E C 1.908 178.521 176.600 0.021 0.000 0.994 47 E CA 1.280 57.691 56.400 0.018 0.000 0.801 47 E CB -0.313 29.398 29.700 0.019 0.000 0.743 47 E HN 0.624 nan 8.360 nan 0.000 0.453 48 L N 0.634 121.871 121.223 0.023 0.000 2.083 48 L HA -0.238 4.103 4.340 0.002 0.000 0.209 48 L C 2.535 179.420 176.870 0.024 0.000 1.083 48 L CA 1.239 56.095 54.840 0.027 0.000 0.752 48 L CB -0.298 41.778 42.059 0.028 0.000 0.899 48 L HN 0.151 nan 8.230 nan 0.000 0.433 49 Q N -0.330 119.482 119.800 0.020 0.000 2.079 49 Q HA -0.201 4.140 4.340 0.002 0.000 0.200 49 Q C 1.819 177.828 176.000 0.015 0.000 0.974 49 Q CA 1.447 57.260 55.803 0.017 0.000 0.840 49 Q CB -0.046 28.701 28.738 0.014 0.000 0.898 49 Q HN 0.464 nan 8.270 nan 0.000 0.430 50 D N 0.341 120.749 120.400 0.014 0.000 2.117 50 D HA -0.160 4.481 4.640 0.002 0.000 0.197 50 D C 1.854 178.161 176.300 0.011 0.000 0.987 50 D CA 1.236 55.242 54.000 0.011 0.000 0.829 50 D CB -0.133 40.674 40.800 0.011 0.000 0.961 50 D HN 0.263 nan 8.370 nan 0.000 0.460 51 M N 0.216 119.826 119.600 0.016 0.000 2.065 51 M HA -0.160 4.322 4.480 0.002 0.000 0.259 51 M C 2.244 178.552 176.300 0.013 0.000 1.071 51 M CA 1.141 56.450 55.300 0.016 0.000 1.109 51 M CB -0.223 32.393 32.600 0.026 0.000 1.313 51 M HN -0.003 nan 8.290 nan 0.000 0.408 52 I N 0.408 120.989 120.570 0.019 0.000 2.194 52 I HA -0.327 3.844 4.170 0.002 0.000 0.246 52 I C 2.055 178.180 176.117 0.014 0.000 1.093 52 I CA 1.793 63.106 61.300 0.022 0.000 1.355 52 I CB -1.544 36.472 38.000 0.027 0.000 1.046 52 I HN 0.454 nan 8.210 nan 0.000 0.413 53 N N 0.977 119.683 118.700 0.010 0.000 2.166 53 N HA -0.231 4.510 4.740 0.002 0.000 0.186 53 N C 1.835 177.343 175.510 -0.003 0.000 1.019 53 N CA 1.171 54.223 53.050 0.004 0.000 0.856 53 N CB -0.093 38.397 38.487 0.005 0.000 0.993 53 N HN 0.304 nan 8.380 nan 0.000 0.426 54 E N -0.996 119.200 120.200 -0.007 0.000 2.338 54 E HA -0.075 4.276 4.350 0.002 0.000 0.197 54 E C 0.787 177.371 176.600 -0.028 0.000 1.007 54 E CA 0.613 57.003 56.400 -0.017 0.000 0.849 54 E CB 0.285 29.974 29.700 -0.017 0.000 0.774 54 E HN 0.221 nan 8.360 nan 0.000 0.506 55 V N 0.015 119.916 119.914 -0.023 0.000 3.572 55 V HA -0.020 4.101 4.120 0.002 0.000 0.260 55 V C 0.369 176.453 176.094 -0.017 0.000 1.324 55 V CA 0.263 62.544 62.300 -0.032 0.000 1.068 55 V CB 0.749 32.555 31.823 -0.027 0.000 0.837 55 V HN 0.092 nan 8.190 nan 0.000 0.450 56 D N 1.333 121.731 120.400 -0.003 0.000 2.551 56 D HA 0.315 4.956 4.640 0.002 0.000 0.223 56 D C 1.396 177.694 176.300 -0.003 0.000 1.144 56 D CA 0.578 54.582 54.000 0.007 0.000 1.025 56 D CB 0.935 41.744 40.800 0.015 0.000 1.085 56 D HN 0.246 nan 8.370 nan 0.000 0.506 57 A N 3.103 125.915 122.820 -0.013 0.000 1.978 57 A HA -0.204 4.117 4.320 0.002 0.000 0.220 57 A C 1.702 179.279 177.584 -0.012 0.000 1.170 57 A CA 1.718 53.743 52.037 -0.020 0.000 0.636 57 A CB -0.213 18.767 19.000 -0.033 0.000 0.810 57 A HN 0.585 nan 8.150 nan 0.000 0.448 58 D N -2.131 118.267 120.400 -0.004 0.000 2.328 58 D HA 0.260 4.901 4.640 0.002 0.000 0.221 58 D C 1.128 177.430 176.300 0.004 0.000 1.072 58 D CA 0.718 54.718 54.000 -0.000 0.000 0.850 58 D CB -0.808 39.994 40.800 0.003 0.000 0.922 58 D HN 0.729 nan 8.370 nan 0.000 0.516 59 G N 2.101 110.904 108.800 0.005 0.000 2.187 59 G HA2 -0.417 3.544 3.960 0.002 0.000 0.261 59 G HA3 -0.417 3.544 3.960 0.002 0.000 0.261 59 G C 0.884 175.791 174.900 0.011 0.000 1.000 59 G CA 0.691 45.795 45.100 0.007 0.000 0.718 59 G HN 0.597 nan 8.290 nan 0.000 0.519 60 N N 0.200 118.909 118.700 0.016 0.000 2.461 60 N HA 0.302 5.043 4.740 0.002 0.000 0.188 60 N C 1.776 177.299 175.510 0.023 0.000 1.134 60 N CA 1.361 54.423 53.050 0.019 0.000 0.878 60 N CB -0.275 38.225 38.487 0.022 0.000 0.972 60 N HN 1.607 nan 8.380 nan 0.000 0.456 61 G N -0.763 108.051 108.800 0.023 0.000 2.258 61 G HA2 -0.265 3.696 3.960 0.002 0.000 0.233 61 G HA3 -0.265 3.696 3.960 0.002 0.000 0.233 61 G C 0.182 175.102 174.900 0.033 0.000 1.006 61 G CA 0.525 45.640 45.100 0.025 0.000 0.620 61 G HN 0.863 nan 8.290 nan 0.000 0.511 62 T N -0.621 113.958 114.554 0.042 0.000 2.942 62 T HA 0.758 5.109 4.350 0.002 0.000 0.289 62 T C -0.207 174.540 174.700 0.078 0.000 1.044 62 T CA -0.960 61.175 62.100 0.058 0.000 1.023 62 T CB 2.297 71.202 68.868 0.063 0.000 1.123 62 T HN 0.468 nan 8.240 nan 0.000 0.512 63 I N 3.450 124.085 120.570 0.109 0.000 2.307 63 I HA 0.323 4.494 4.170 0.002 0.000 0.289 63 I C 0.195 176.474 176.117 0.271 0.000 1.021 63 I CA -0.850 60.547 61.300 0.162 0.000 1.224 63 I CB 0.183 38.298 38.000 0.191 0.000 1.376 63 I HN 0.852 nan 8.210 nan 0.000 0.470 64 D N 4.587 125.111 120.400 0.207 0.000 2.451 64 D HA 0.063 4.704 4.640 0.002 0.000 0.259 64 D C 0.973 177.304 176.300 0.052 0.000 1.201 64 D CA -0.482 53.643 54.000 0.209 0.000 1.028 64 D CB 0.713 41.575 40.800 0.103 0.000 1.095 64 D HN 0.315 nan 8.370 nan 0.000 0.539 65 F N 0.515 120.181 119.950 -0.473 0.000 2.102 65 F HA 0.023 4.551 4.527 0.002 0.000 0.298 65 F C -1.087 174.565 175.800 -0.247 0.000 1.105 65 F CA 0.828 58.350 58.000 -0.798 0.000 1.239 65 F CB -1.404 37.059 39.000 -0.896 0.000 0.991 65 F HN 0.254 nan 8.300 nan 0.000 0.474 66 P HA -0.206 nan 4.420 nan 0.000 0.216 66 P C 1.282 178.418 177.300 -0.274 0.000 1.153 66 P CA 2.263 65.181 63.100 -0.303 0.000 0.858 66 P CB -0.123 31.509 31.700 -0.115 0.000 0.789 67 E N -1.778 118.332 120.200 -0.150 0.000 2.072 67 E HA -0.174 4.177 4.350 0.002 0.000 0.191 67 E C 1.845 178.379 176.600 -0.110 0.000 0.985 67 E CA 0.744 57.087 56.400 -0.095 0.000 0.801 67 E CB -0.652 29.041 29.700 -0.011 0.000 0.750 67 E HN 0.193 nan 8.360 nan 0.000 0.452 68 F N 1.467 121.270 119.950 -0.245 0.000 2.102 68 F HA -0.201 4.327 4.527 0.002 0.000 0.298 68 F C 2.045 177.588 175.800 -0.429 0.000 1.105 68 F CA 1.241 59.102 58.000 -0.233 0.000 1.239 68 F CB -0.119 38.873 39.000 -0.014 0.000 0.991 68 F HN -0.026 nan 8.300 nan 0.000 0.474 69 L N -0.319 120.560 121.223 -0.574 0.000 2.046 69 L HA -0.241 4.100 4.340 0.002 0.000 0.208 69 L C 2.243 178.778 176.870 -0.559 0.000 1.077 69 L CA 2.131 56.533 54.840 -0.730 0.000 0.747 69 L CB -0.876 40.685 42.059 -0.830 0.000 0.896 69 L HN 0.247 nan 8.230 nan 0.000 0.432 70 T N -0.079 114.234 114.554 -0.402 0.000 2.652 70 T HA -0.327 4.024 4.350 0.002 0.000 0.267 70 T C 1.798 176.315 174.700 -0.306 0.000 1.039 70 T CA 2.003 63.928 62.100 -0.292 0.000 1.153 70 T CB -0.305 68.441 68.868 -0.204 0.000 0.863 70 T HN 0.396 nan 8.240 nan 0.000 0.428 71 M N 0.197 119.597 119.600 -0.335 0.000 2.117 71 M HA -0.112 4.369 4.480 0.002 0.000 0.262 71 M C 1.958 178.024 176.300 -0.390 0.000 1.065 71 M CA 1.729 56.839 55.300 -0.318 0.000 1.114 71 M CB -0.283 32.133 32.600 -0.306 0.000 1.361 71 M HN 0.126 nan 8.290 nan 0.000 0.408 72 M N 0.674 119.914 119.600 -0.600 0.000 2.132 72 M HA -0.029 4.452 4.480 0.002 0.000 0.263 72 M C 2.554 178.560 176.300 -0.490 0.000 1.065 72 M CA 1.710 56.614 55.300 -0.660 0.000 1.122 72 M CB -1.904 29.977 32.600 -1.199 0.000 1.365 72 M HN 0.490 nan 8.290 nan 0.000 0.411 73 A N 0.135 122.668 122.820 -0.478 0.000 1.892 73 A HA -0.214 4.107 4.320 0.002 0.000 0.218 73 A C 2.470 179.948 177.584 -0.176 0.000 1.188 73 A CA 1.822 53.697 52.037 -0.270 0.000 0.631 73 A CB -0.651 18.211 19.000 -0.230 0.000 0.822 73 A HN 0.363 nan 8.150 nan 0.000 0.447 74 R N -0.429 119.959 120.500 -0.187 0.000 2.062 74 R HA -0.071 4.270 4.340 0.002 0.000 0.229 74 R C 1.852 178.086 176.300 -0.111 0.000 1.128 74 R CA 1.383 57.405 56.100 -0.131 0.000 0.960 74 R CB -0.351 29.872 30.300 -0.127 0.000 0.855 74 R HN 0.332 nan 8.270 nan 0.000 0.432 75 K N 0.110 120.430 120.400 -0.134 0.000 2.211 75 K HA -0.129 4.192 4.320 0.002 0.000 0.204 75 K C 2.266 178.824 176.600 -0.069 0.000 1.047 75 K CA 1.721 57.949 56.287 -0.099 0.000 0.935 75 K CB -0.491 31.940 32.500 -0.115 0.000 0.728 75 K HN 0.264 nan 8.250 nan 0.000 0.452 76 M N 1.165 120.727 119.600 -0.065 0.000 2.213 76 M HA -0.131 4.350 4.480 0.002 0.000 0.263 76 M C 2.497 178.777 176.300 -0.033 0.000 1.062 76 M CA 2.722 58.007 55.300 -0.025 0.000 1.105 76 M CB -1.624 30.984 32.600 0.013 0.000 1.385 76 M HN 0.336 nan 8.290 nan 0.000 0.417 77 K N 1.370 121.744 120.400 -0.044 0.000 2.067 77 K HA 0.099 4.420 4.320 0.002 0.000 0.203 77 K C 1.064 177.642 176.600 -0.037 0.000 1.048 77 K CA 1.004 57.268 56.287 -0.038 0.000 0.954 77 K CB -0.963 31.512 32.500 -0.041 0.000 0.737 77 K HN 0.914 nan 8.250 nan 0.000 0.444 78 D N 0.272 120.647 120.400 -0.041 0.000 2.360 78 D HA 0.151 4.792 4.640 0.002 0.000 0.242 78 D C -0.497 175.786 176.300 -0.029 0.000 1.184 78 D CA 0.173 54.153 54.000 -0.034 0.000 0.930 78 D CB 0.756 41.535 40.800 -0.035 0.000 1.161 78 D HN 0.151 nan 8.370 nan 0.000 0.447 79 T N 1.115 115.657 114.554 -0.020 0.000 2.855 79 T HA 0.370 4.721 4.350 0.002 0.000 0.281 79 T C -0.407 174.292 174.700 -0.001 0.000 1.007 79 T CA -0.815 61.277 62.100 -0.013 0.000 1.009 79 T CB 1.265 70.126 68.868 -0.011 0.000 0.983 79 T HN 0.317 nan 8.240 nan 0.000 0.455 80 D N 1.205 121.611 120.400 0.010 0.000 2.442 80 D HA 0.370 5.011 4.640 0.002 0.000 0.254 80 D C 0.178 176.503 176.300 0.041 0.000 1.069 80 D CA -0.507 53.510 54.000 0.028 0.000 1.017 80 D CB 1.385 42.211 40.800 0.043 0.000 1.172 80 D HN 0.578 nan 8.370 nan 0.000 0.561 81 S N -0.478 115.251 115.700 0.049 0.000 2.562 81 S HA -0.022 4.449 4.470 0.002 0.000 0.281 81 S C 1.177 175.828 174.600 0.085 0.000 1.333 81 S CA -0.510 57.723 58.200 0.055 0.000 1.052 81 S CB 1.496 64.725 63.200 0.047 0.000 0.884 81 S HN 0.605 nan 8.310 nan 0.000 0.506 82 E N 1.336 121.589 120.200 0.088 0.000 2.187 82 E HA -0.294 4.057 4.350 0.002 0.000 0.199 82 E C 1.509 178.193 176.600 0.140 0.000 1.004 82 E CA 1.919 58.399 56.400 0.133 0.000 0.813 82 E CB -0.154 29.605 29.700 0.099 0.000 0.736 82 E HN 0.799 nan 8.360 nan 0.000 0.468 83 E N -0.646 119.609 120.200 0.091 0.000 2.385 83 E HA 0.009 4.360 4.350 0.002 0.000 0.194 83 E C 1.962 178.626 176.600 0.106 0.000 1.013 83 E CA 1.135 57.583 56.400 0.080 0.000 0.866 83 E CB 0.074 29.800 29.700 0.044 0.000 0.832 83 E HN 0.489 nan 8.360 nan 0.000 0.500 84 E N 0.681 120.949 120.200 0.114 0.000 2.047 84 E HA -0.127 4.224 4.350 0.002 0.000 0.191 84 E C 1.893 178.612 176.600 0.198 0.000 0.987 84 E CA 1.380 57.857 56.400 0.128 0.000 0.799 84 E CB -0.885 28.876 29.700 0.101 0.000 0.752 84 E HN 0.441 nan 8.360 nan 0.000 0.449 85 I N -0.686 120.027 120.570 0.238 0.000 2.394 85 I HA -0.095 4.076 4.170 0.002 0.000 0.251 85 I C 2.574 178.979 176.117 0.480 0.000 1.136 85 I CA 1.619 63.143 61.300 0.373 0.000 1.425 85 I CB 0.108 38.290 38.000 0.303 0.000 1.079 85 I HN 0.187 nan 8.210 nan 0.000 0.425 86 R N 1.029 121.751 120.500 0.371 0.000 2.081 86 R HA -0.241 4.100 4.340 0.002 0.000 0.235 86 R C 2.238 178.670 176.300 0.219 0.000 1.131 86 R CA 1.930 58.187 56.100 0.262 0.000 0.960 86 R CB -0.411 29.915 30.300 0.045 0.000 0.856 86 R HN 0.489 nan 8.270 nan 0.000 0.436 87 E N -0.125 120.180 120.200 0.175 0.000 2.110 87 E HA -0.094 4.257 4.350 0.002 0.000 0.193 87 E C 1.646 178.339 176.600 0.154 0.000 0.988 87 E CA 1.590 58.068 56.400 0.130 0.000 0.804 87 E CB -0.293 29.468 29.700 0.102 0.000 0.745 87 E HN 0.388 nan 8.360 nan 0.000 0.458 88 A N -0.057 122.917 122.820 0.258 0.000 1.902 88 A HA -0.126 4.195 4.320 0.002 0.000 0.217 88 A C 2.194 179.933 177.584 0.257 0.000 1.181 88 A CA 1.392 53.642 52.037 0.356 0.000 0.623 88 A CB -1.016 18.345 19.000 0.601 0.000 0.818 88 A HN 0.462 nan 8.150 nan 0.000 0.443 89 F N 0.758 120.605 119.950 -0.171 0.000 2.126 89 F HA -0.165 4.363 4.527 0.001 0.000 0.299 89 F C 2.372 178.070 175.800 -0.169 0.000 1.096 89 F CA 1.851 59.489 58.000 -0.603 0.000 1.255 89 F CB -0.209 38.529 39.000 -0.438 0.000 0.997 89 F HN 0.109 nan 8.300 nan 0.000 0.479 90 R N -0.117 120.366 120.500 -0.029 0.000 2.193 90 R HA -0.130 4.211 4.340 0.002 0.000 0.229 90 R C 2.352 178.561 176.300 -0.151 0.000 1.110 90 R CA 1.391 57.433 56.100 -0.096 0.000 0.988 90 R CB -0.788 29.511 30.300 -0.001 0.000 0.871 90 R HN 0.471 nan 8.270 nan 0.000 0.458 91 V N -0.981 118.832 119.914 -0.169 0.000 2.358 91 V HA -0.180 3.941 4.120 0.002 0.000 0.246 91 V C 1.720 177.583 176.094 -0.384 0.000 1.047 91 V CA 1.564 63.690 62.300 -0.289 0.000 1.035 91 V CB -0.528 31.081 31.823 -0.357 0.000 0.658 91 V HN 0.053 nan 8.190 nan 0.000 0.452 92 F N 1.176 121.012 119.950 -0.190 0.000 2.149 92 F HA 0.177 4.704 4.527 0.001 0.000 0.294 92 F C 1.567 177.200 175.800 -0.278 0.000 1.095 92 F CA 1.371 59.249 58.000 -0.203 0.000 1.276 92 F CB -0.582 38.286 39.000 -0.220 0.000 1.023 92 F HN 0.222 nan 8.300 nan 0.000 0.480 93 D N 1.044 121.261 120.400 -0.306 0.000 2.600 93 D HA 0.004 4.645 4.640 0.002 0.000 0.226 93 D C 1.249 177.458 176.300 -0.151 0.000 1.119 93 D CA 0.182 53.984 54.000 -0.331 0.000 1.051 93 D CB 0.021 40.411 40.800 -0.684 0.000 1.106 93 D HN -0.080 nan 8.370 nan 0.000 0.491 94 K N 1.136 121.497 120.400 -0.065 0.000 2.097 94 K HA -0.127 4.194 4.320 0.002 0.000 0.206 94 K C 1.068 177.660 176.600 -0.014 0.000 1.049 94 K CA 1.030 57.299 56.287 -0.029 0.000 0.933 94 K CB -0.056 32.456 32.500 0.020 0.000 0.717 94 K HN 0.506 nan 8.250 nan 0.000 0.442 95 D N -0.925 119.477 120.400 0.004 0.000 2.328 95 D HA 0.043 4.684 4.640 0.002 0.000 0.226 95 D C 1.051 177.362 176.300 0.018 0.000 1.066 95 D CA 0.655 54.665 54.000 0.017 0.000 0.861 95 D CB -0.105 40.717 40.800 0.036 0.000 0.912 95 D HN 0.215 nan 8.370 nan 0.000 0.521 96 G N 1.918 110.719 108.800 0.002 0.000 2.175 96 G HA2 -0.434 3.527 3.960 0.002 0.000 0.265 96 G HA3 -0.434 3.527 3.960 0.002 0.000 0.265 96 G C 1.004 175.936 174.900 0.055 0.000 0.979 96 G CA 0.674 45.785 45.100 0.018 0.000 0.663 96 G HN 0.594 nan 8.290 nan 0.000 0.533 97 N N 0.658 119.406 118.700 0.080 0.000 2.515 97 N HA 0.260 5.001 4.740 0.002 0.000 0.185 97 N C 1.720 177.341 175.510 0.185 0.000 1.109 97 N CA 1.491 54.625 53.050 0.140 0.000 0.903 97 N CB -0.480 38.106 38.487 0.165 0.000 0.969 97 N HN 1.708 nan 8.380 nan 0.000 0.450 98 G N -1.388 107.489 108.800 0.128 0.000 2.176 98 G HA2 -0.224 3.737 3.960 0.002 0.000 0.232 98 G HA3 -0.224 3.737 3.960 0.002 0.000 0.232 98 G C -0.715 174.035 174.900 -0.250 0.000 0.986 98 G CA 0.172 45.277 45.100 0.008 0.000 0.643 98 G HN 0.404 nan 8.290 nan 0.000 0.522 99 Y N -0.231 120.197 120.300 0.214 0.000 2.386 99 Y HA 0.608 5.159 4.550 0.001 0.000 0.334 99 Y C 0.504 176.429 175.900 0.043 0.000 1.002 99 Y CA -1.142 57.057 58.100 0.166 0.000 1.068 99 Y CB 1.351 39.873 38.460 0.103 0.000 1.203 99 Y HN 0.113 nan 8.280 nan 0.000 0.443 100 I N 3.789 124.439 120.570 0.133 0.000 2.379 100 I HA 0.222 4.393 4.170 0.002 0.000 0.290 100 I C 0.384 176.553 176.117 0.086 0.000 1.063 100 I CA -0.174 61.142 61.300 0.027 0.000 1.351 100 I CB 0.524 38.496 38.000 -0.047 0.000 1.410 100 I HN 0.619 nan 8.210 nan 0.000 0.505 101 S N 4.834 120.568 115.700 0.056 0.000 2.672 101 S HA 0.543 5.014 4.470 0.002 0.000 0.276 101 S C 1.225 175.823 174.600 -0.004 0.000 1.207 101 S CA -0.249 57.971 58.200 0.032 0.000 1.002 101 S CB 1.831 65.041 63.200 0.016 0.000 0.998 101 S HN 0.680 nan 8.310 nan 0.000 0.542 102 A N 1.578 124.387 122.820 -0.018 0.000 1.917 102 A HA 0.042 4.364 4.320 0.002 0.000 0.219 102 A C 2.398 179.923 177.584 -0.098 0.000 1.182 102 A CA 2.143 54.157 52.037 -0.039 0.000 0.633 102 A CB -1.774 17.208 19.000 -0.031 0.000 0.819 102 A HN 1.414 nan 8.150 nan 0.000 0.448 103 A N -0.542 122.192 122.820 -0.143 0.000 1.902 103 A HA -0.192 4.129 4.320 0.002 0.000 0.217 103 A C 1.950 179.196 177.584 -0.564 0.000 1.181 103 A CA 1.775 53.611 52.037 -0.335 0.000 0.623 103 A CB -0.509 18.351 19.000 -0.232 0.000 0.818 103 A HN 0.658 nan 8.150 nan 0.000 0.443 104 E N -0.560 119.500 120.200 -0.233 0.000 2.072 104 E HA -0.080 4.271 4.350 0.002 0.000 0.191 104 E C 1.990 178.597 176.600 0.013 0.000 0.985 104 E CA 0.733 57.082 56.400 -0.084 0.000 0.801 104 E CB -0.201 29.512 29.700 0.022 0.000 0.750 104 E HN 0.599 nan 8.360 nan 0.000 0.452 105 L N 0.870 122.116 121.223 0.039 0.000 2.046 105 L HA -0.219 4.122 4.340 0.002 0.000 0.208 105 L C 2.709 179.621 176.870 0.069 0.000 1.077 105 L CA 1.238 56.154 54.840 0.128 0.000 0.747 105 L CB -0.142 41.956 42.059 0.065 0.000 0.896 105 L HN 0.073 nan 8.230 nan 0.000 0.432 106 R N -1.288 119.184 120.500 -0.046 0.000 2.081 106 R HA -0.204 4.137 4.340 0.002 0.000 0.235 106 R C 2.354 178.676 176.300 0.037 0.000 1.131 106 R CA 1.504 57.579 56.100 -0.041 0.000 0.960 106 R CB -0.203 30.030 30.300 -0.112 0.000 0.856 106 R HN 0.435 nan 8.270 nan 0.000 0.436 107 H N -0.234 118.853 119.070 0.029 0.000 2.290 107 H HA -0.105 4.452 4.556 0.002 0.000 0.298 107 H C 2.223 177.549 175.328 -0.003 0.000 1.087 107 H CA 1.746 57.799 56.048 0.008 0.000 1.291 107 H CB -0.658 29.104 29.762 -0.001 0.000 1.369 107 H HN 0.063 nan 8.280 nan 0.000 0.492 108 V N 1.001 120.991 119.914 0.127 0.000 2.295 108 V HA -0.259 3.862 4.120 0.002 0.000 0.246 108 V C 2.616 178.727 176.094 0.030 0.000 1.049 108 V CA 1.616 63.933 62.300 0.028 0.000 1.024 108 V CB -0.430 31.373 31.823 -0.034 0.000 0.648 108 V HN 0.272 nan 8.190 nan 0.000 0.447 109 M N -0.387 119.257 119.600 0.073 0.000 2.117 109 M HA -0.136 4.345 4.480 0.002 0.000 0.262 109 M C 2.300 178.611 176.300 0.019 0.000 1.065 109 M CA 1.969 57.298 55.300 0.049 0.000 1.114 109 M CB -1.820 30.818 32.600 0.063 0.000 1.361 109 M HN 0.390 nan 8.290 nan 0.000 0.408 110 T N 0.588 115.164 114.554 0.036 0.000 2.684 110 T HA -0.162 4.189 4.350 0.002 0.000 0.267 110 T C 1.766 176.466 174.700 0.001 0.000 1.036 110 T CA 1.552 63.668 62.100 0.026 0.000 1.148 110 T CB -0.448 68.453 68.868 0.055 0.000 0.863 110 T HN 0.465 nan 8.240 nan 0.000 0.436 111 N N 0.586 119.285 118.700 -0.001 0.000 2.289 111 N HA -0.025 4.716 4.740 0.002 0.000 0.184 111 N C 1.425 176.907 175.510 -0.047 0.000 1.016 111 N CA 0.659 53.693 53.050 -0.027 0.000 0.872 111 N CB -0.117 38.350 38.487 -0.034 0.000 0.973 111 N HN 0.359 nan 8.380 nan 0.000 0.433 112 L N -0.268 120.922 121.223 -0.055 0.000 2.599 112 L HA 0.116 4.457 4.340 0.002 0.000 0.230 112 L C 1.233 178.050 176.870 -0.088 0.000 1.141 112 L CA 0.328 55.112 54.840 -0.092 0.000 0.877 112 L CB 0.136 42.125 42.059 -0.117 0.000 1.009 112 L HN 0.254 nan 8.230 nan 0.000 0.447 113 G N -0.584 108.183 108.800 -0.055 0.000 2.141 113 G HA2 -0.210 3.751 3.960 0.002 0.000 0.231 113 G HA3 -0.210 3.751 3.960 0.002 0.000 0.231 113 G C 0.059 174.938 174.900 -0.036 0.000 0.984 113 G CA -0.358 44.714 45.100 -0.046 0.000 0.660 113 G HN 0.215 nan 8.290 nan 0.000 0.525 114 E N 0.719 120.903 120.200 -0.028 0.000 2.200 114 E HA 0.439 4.790 4.350 0.002 0.000 0.283 114 E C 0.587 177.186 176.600 -0.002 0.000 1.015 114 E CA -0.810 55.581 56.400 -0.015 0.000 0.819 114 E CB 0.954 30.648 29.700 -0.011 0.000 1.081 114 E HN 0.541 nan 8.360 nan 0.000 0.397 115 K N 3.344 123.743 120.400 -0.002 0.000 2.110 115 K HA 0.232 4.553 4.320 0.002 0.000 0.260 115 K C -0.269 176.335 176.600 0.006 0.000 1.126 115 K CA 0.183 56.471 56.287 0.002 0.000 1.005 115 K CB -0.248 32.252 32.500 -0.001 0.000 1.336 115 K HN 0.207 nan 8.250 nan 0.000 0.369 116 L N 3.036 124.265 121.223 0.010 0.000 2.313 116 L HA 0.348 4.689 4.340 0.002 0.000 0.283 116 L C 0.435 177.310 176.870 0.007 0.000 1.013 116 L CA -1.024 53.822 54.840 0.010 0.000 0.816 116 L CB 1.843 43.910 42.059 0.014 0.000 1.236 116 L HN 0.745 nan 8.230 nan 0.000 0.419 117 T N -2.336 112.221 114.554 0.005 0.000 2.802 117 T HA 0.049 4.400 4.350 0.002 0.000 0.305 117 T C 0.687 175.387 174.700 0.001 0.000 1.053 117 T CA -0.508 61.593 62.100 0.003 0.000 1.058 117 T CB 0.842 69.710 68.868 0.002 0.000 0.988 117 T HN 0.655 nan 8.240 nan 0.000 0.539 118 D N -0.456 119.943 120.400 -0.001 0.000 2.349 118 D HA 0.143 4.784 4.640 0.002 0.000 0.224 118 D C 1.854 178.151 176.300 -0.005 0.000 1.029 118 D CA 0.885 54.882 54.000 -0.005 0.000 0.879 118 D CB -0.587 40.208 40.800 -0.008 0.000 0.906 118 D HN 0.834 nan 8.370 nan 0.000 0.528 119 E N 1.279 121.477 120.200 -0.003 0.000 2.170 119 E HA -0.086 4.265 4.350 0.002 0.000 0.191 119 E C 1.811 178.409 176.600 -0.003 0.000 0.981 119 E CA 0.714 57.112 56.400 -0.003 0.000 0.830 119 E CB -0.806 28.893 29.700 -0.002 0.000 0.775 119 E HN 0.487 nan 8.360 nan 0.000 0.470 120 E N 0.013 120.212 120.200 -0.001 0.000 2.107 120 E HA -0.063 4.288 4.350 0.002 0.000 0.191 120 E C 2.275 178.875 176.600 0.001 0.000 0.982 120 E CA 1.035 57.435 56.400 0.000 0.000 0.809 120 E CB 0.077 29.779 29.700 0.003 0.000 0.756 120 E HN 0.365 nan 8.360 nan 0.000 0.459 121 V N 2.074 121.988 119.914 -0.000 0.000 2.270 121 V HA -0.244 3.877 4.120 0.002 0.000 0.245 121 V C 1.675 177.766 176.094 -0.005 0.000 1.043 121 V CA 1.997 64.296 62.300 -0.002 0.000 1.014 121 V CB -0.433 31.385 31.823 -0.008 0.000 0.645 121 V HN 0.209 nan 8.190 nan 0.000 0.447 122 D N 0.424 120.820 120.400 -0.006 0.000 2.149 122 D HA -0.162 4.479 4.640 0.002 0.000 0.198 122 D C 2.305 178.602 176.300 -0.005 0.000 0.990 122 D CA 1.709 55.706 54.000 -0.005 0.000 0.839 122 D CB -0.241 40.556 40.800 -0.005 0.000 0.948 122 D HN 0.650 nan 8.370 nan 0.000 0.460 123 E N 0.718 120.915 120.200 -0.006 0.000 2.106 123 E HA -0.093 4.258 4.350 0.002 0.000 0.192 123 E C 2.040 178.633 176.600 -0.011 0.000 0.984 123 E CA 0.982 57.377 56.400 -0.008 0.000 0.806 123 E CB -0.701 28.995 29.700 -0.008 0.000 0.750 123 E HN 0.289 nan 8.360 nan 0.000 0.458 124 M N -0.679 118.914 119.600 -0.011 0.000 2.117 124 M HA 0.004 4.485 4.480 0.002 0.000 0.262 124 M C 2.462 178.750 176.300 -0.020 0.000 1.065 124 M CA 1.426 56.716 55.300 -0.017 0.000 1.114 124 M CB -0.260 32.334 32.600 -0.010 0.000 1.361 124 M HN 0.312 nan 8.290 nan 0.000 0.408 125 I N -0.258 120.306 120.570 -0.011 0.000 2.226 125 I HA -0.274 3.897 4.170 0.002 0.000 0.245 125 I C 2.547 178.665 176.117 0.001 0.000 1.100 125 I CA 1.484 62.783 61.300 -0.002 0.000 1.374 125 I CB -0.412 37.592 38.000 0.007 0.000 1.057 125 I HN 0.178 nan 8.210 nan 0.000 0.413 126 R N 0.467 120.965 120.500 -0.003 0.000 2.083 126 R HA -0.212 4.129 4.340 0.002 0.000 0.237 126 R C 2.202 178.497 176.300 -0.008 0.000 1.137 126 R CA 1.789 57.888 56.100 -0.003 0.000 0.951 126 R CB -0.181 30.116 30.300 -0.005 0.000 0.851 126 R HN 0.436 nan 8.270 nan 0.000 0.434 127 E N -0.709 119.481 120.200 -0.016 0.000 2.110 127 E HA -0.178 4.173 4.350 0.002 0.000 0.193 127 E C 1.680 178.263 176.600 -0.028 0.000 0.988 127 E CA 1.260 57.645 56.400 -0.025 0.000 0.804 127 E CB -0.013 29.666 29.700 -0.036 0.000 0.745 127 E HN 0.404 nan 8.360 nan 0.000 0.458 128 A N 0.991 123.796 122.820 -0.025 0.000 2.095 128 A HA -0.035 4.286 4.320 0.002 0.000 0.212 128 A C 0.798 178.384 177.584 0.003 0.000 1.162 128 A CA -0.056 51.965 52.037 -0.025 0.000 0.753 128 A CB 0.216 19.198 19.000 -0.031 0.000 0.840 128 A HN 0.055 nan 8.150 nan 0.000 0.468 129 D N 0.232 120.641 120.400 0.015 0.000 2.383 129 D HA 0.205 4.846 4.640 0.002 0.000 0.252 129 D C 0.880 177.193 176.300 0.021 0.000 1.166 129 D CA -0.066 53.953 54.000 0.032 0.000 0.879 129 D CB 0.447 41.267 40.800 0.033 0.000 1.164 129 D HN 0.110 nan 8.370 nan 0.000 0.462 130 I N 2.847 123.433 120.570 0.028 0.000 2.947 130 I HA -0.049 4.122 4.170 0.002 0.000 0.263 130 I C 1.608 177.740 176.117 0.024 0.000 1.130 130 I CA 0.507 61.817 61.300 0.018 0.000 1.448 130 I CB -1.127 36.880 38.000 0.011 0.000 1.222 130 I HN 0.449 nan 8.210 nan 0.000 0.453 131 D N 0.827 121.250 120.400 0.039 0.000 2.317 131 D HA 0.067 4.708 4.640 0.002 0.000 0.211 131 D C 1.677 177.995 176.300 0.031 0.000 0.966 131 D CA 1.074 55.097 54.000 0.038 0.000 0.876 131 D CB -0.261 40.572 40.800 0.055 0.000 0.927 131 D HN 0.420 nan 8.370 nan 0.000 0.519 132 G N 1.194 110.013 108.800 0.031 0.000 2.157 132 G HA2 -0.306 3.655 3.960 0.002 0.000 0.248 132 G HA3 -0.306 3.655 3.960 0.002 0.000 0.248 132 G C 0.681 175.592 174.900 0.018 0.000 0.979 132 G CA 0.492 45.604 45.100 0.021 0.000 0.650 132 G HN 0.533 nan 8.290 nan 0.000 0.529 133 D N 0.355 120.771 120.400 0.027 0.000 2.371 133 D HA 0.300 4.941 4.640 0.002 0.000 0.221 133 D C 1.850 178.154 176.300 0.005 0.000 0.986 133 D CA 0.960 54.965 54.000 0.008 0.000 0.899 133 D CB -0.775 40.024 40.800 -0.001 0.000 0.902 133 D HN 1.688 nan 8.370 nan 0.000 0.530 134 G N -0.357 108.457 108.800 0.023 0.000 2.136 134 G HA2 -0.260 3.701 3.960 0.002 0.000 0.242 134 G HA3 -0.260 3.701 3.960 0.002 0.000 0.242 134 G C -0.050 174.872 174.900 0.036 0.000 0.989 134 G CA 0.289 45.401 45.100 0.020 0.000 0.682 134 G HN 0.526 nan 8.290 nan 0.000 0.522 135 Q N -1.546 118.300 119.800 0.075 0.000 2.553 135 Q HA 0.660 5.001 4.340 0.002 0.000 0.293 135 Q C -0.977 175.136 176.000 0.189 0.000 1.038 135 Q CA -1.034 54.849 55.803 0.135 0.000 0.777 135 Q CB 2.853 31.701 28.738 0.184 0.000 1.487 135 Q HN 0.257 nan 8.270 nan 0.000 0.426 136 V N 2.729 122.773 119.914 0.218 0.000 2.378 136 V HA 0.265 4.387 4.120 0.002 0.000 0.288 136 V C -0.288 175.999 176.094 0.322 0.000 1.016 136 V CA -0.818 61.620 62.300 0.230 0.000 0.840 136 V CB 0.896 32.830 31.823 0.185 0.000 0.994 136 V HN 0.751 nan 8.190 nan 0.000 0.431 137 N N 3.374 122.217 118.700 0.237 0.000 2.491 137 N HA 0.167 4.908 4.740 0.002 0.000 0.279 137 N C 0.841 176.356 175.510 0.009 0.000 1.236 137 N CA -0.683 52.408 53.050 0.068 0.000 0.982 137 N CB 0.597 39.030 38.487 -0.090 0.000 1.194 137 N HN 0.429 nan 8.380 nan 0.000 0.582 138 Y N -0.242 119.763 120.300 -0.492 0.000 2.128 138 Y HA -0.148 4.404 4.550 0.002 0.000 0.284 138 Y C 2.085 177.827 175.900 -0.263 0.000 1.154 138 Y CA 2.033 59.658 58.100 -0.791 0.000 1.149 138 Y CB -0.174 37.758 38.460 -0.881 0.000 0.976 138 Y HN 0.602 nan 8.280 nan 0.000 0.505 139 E N 0.823 120.894 120.200 -0.215 0.000 2.070 139 E HA -0.232 4.119 4.350 0.002 0.000 0.197 139 E C 2.011 178.513 176.600 -0.163 0.000 1.004 139 E CA 2.015 58.303 56.400 -0.187 0.000 0.805 139 E CB -0.257 29.408 29.700 -0.058 0.000 0.744 139 E HN 0.716 nan 8.360 nan 0.000 0.451 140 E N -0.908 119.249 120.200 -0.071 0.000 2.150 140 E HA -0.152 4.199 4.350 0.002 0.000 0.193 140 E C 1.955 178.539 176.600 -0.026 0.000 0.985 140 E CA 0.635 57.019 56.400 -0.026 0.000 0.814 140 E CB -0.263 29.460 29.700 0.038 0.000 0.752 140 E HN 0.203 nan 8.360 nan 0.000 0.466 141 F N 1.190 121.041 119.950 -0.164 0.000 2.113 141 F HA -0.208 4.320 4.527 0.002 0.000 0.297 141 F C 2.075 177.747 175.800 -0.214 0.000 1.103 141 F CA 0.993 58.916 58.000 -0.129 0.000 1.248 141 F CB -0.170 38.838 39.000 0.013 0.000 0.999 141 F HN -0.204 nan 8.300 nan 0.000 0.475 142 V N 0.590 120.340 119.914 -0.274 0.000 2.219 142 V HA -0.390 3.731 4.120 0.002 0.000 0.248 142 V C 2.333 178.297 176.094 -0.217 0.000 1.053 142 V CA 2.440 64.559 62.300 -0.302 0.000 1.009 142 V CB -1.051 30.537 31.823 -0.393 0.000 0.636 142 V HN 0.377 nan 8.190 nan 0.000 0.445 143 Q N -1.115 118.579 119.800 -0.176 0.000 2.248 143 Q HA -0.260 4.081 4.340 0.002 0.000 0.208 143 Q C 2.186 178.108 176.000 -0.131 0.000 0.984 143 Q CA 1.821 57.549 55.803 -0.124 0.000 0.875 143 Q CB -0.275 28.408 28.738 -0.092 0.000 0.910 143 Q HN 0.600 nan 8.270 nan 0.000 0.433 144 M N -0.475 119.015 119.600 -0.183 0.000 2.296 144 M HA -0.079 4.402 4.480 0.002 0.000 0.265 144 M C 0.260 176.436 176.300 -0.206 0.000 1.064 144 M CA 0.579 55.757 55.300 -0.203 0.000 1.109 144 M CB 0.332 32.751 32.600 -0.301 0.000 1.396 144 M HN 0.145 nan 8.290 nan 0.000 0.430 145 M N 0.000 119.462 119.600 -0.230 0.000 2.572 145 M HA 0.000 4.481 4.480 0.002 0.000 0.227 145 M CA 0.000 55.200 55.300 -0.167 0.000 0.988 145 M CB 0.000 32.498 32.600 -0.169 0.000 1.302 145 M HN 0.000 nan 8.290 nan 0.000 0.411