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 2lz2_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYGRcELAA AMKRLGLDNY RGYSLGNWVc AAKFESNFNT HATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSKNLcNIPc SALLSSDITA SVNcAKKIAS DATA SEQUENCE GGNGMNAWVA WRNRcKGTDV HAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.599 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 1 K CB 0.000 32.522 32.500 0.037 0.000 1.064 2 V N 5.147 125.052 119.914 -0.015 0.000 2.364 2 V HA 0.372 4.485 4.120 -0.011 0.000 0.272 2 V C -0.341 175.783 176.094 0.050 0.000 1.036 2 V CA -0.617 61.724 62.300 0.068 0.000 0.880 2 V CB 0.386 32.232 31.823 0.038 0.000 0.991 2 V HN 0.552 nan 8.190 nan 0.000 0.460 3 Y N 2.324 122.644 120.300 0.034 0.000 2.320 3 Y HA 0.596 5.142 4.550 -0.007 0.000 0.324 3 Y C 1.195 177.012 175.900 -0.139 0.000 1.190 3 Y CA 0.165 58.225 58.100 -0.068 0.000 1.215 3 Y CB 1.518 39.869 38.460 -0.182 0.000 1.221 3 Y HN 0.757 nan 8.280 nan 0.000 0.486 4 G N 2.034 110.820 108.800 -0.023 0.000 2.539 4 G HA2 0.124 4.077 3.960 -0.011 0.000 0.258 4 G HA3 0.124 4.077 3.960 -0.011 0.000 0.258 4 G C 0.660 175.376 174.900 -0.307 0.000 1.202 4 G CA -0.502 44.550 45.100 -0.079 0.000 0.851 4 G HN 0.833 nan 8.290 nan 0.000 0.556 5 R N -0.151 120.162 120.500 -0.312 0.000 2.057 5 R HA -0.071 4.263 4.340 -0.011 0.000 0.229 5 R C 2.183 178.364 176.300 -0.198 0.000 1.136 5 R CA 1.849 57.712 56.100 -0.394 0.000 0.952 5 R CB -0.483 29.835 30.300 0.031 0.000 0.848 5 R HN 0.560 nan 8.270 nan 0.000 0.430 6 c N 0.501 119.053 118.600 -0.079 0.000 2.495 6 c HA 0.137 4.700 4.570 -0.011 0.000 0.275 6 c C 2.367 176.439 174.090 -0.029 0.000 1.392 6 c CA -0.254 56.050 56.329 -0.041 0.000 1.766 6 c CB -0.326 42.174 42.510 -0.016 0.000 1.933 6 c HN 0.588 nan 8.230 nan 0.000 0.519 7 E N 1.203 121.391 120.200 -0.020 0.000 2.047 7 E HA -0.188 4.155 4.350 -0.011 0.000 0.191 7 E C 2.079 178.770 176.600 0.152 0.000 0.987 7 E CA 1.060 57.487 56.400 0.046 0.000 0.799 7 E CB -0.151 29.548 29.700 -0.002 0.000 0.752 7 E HN 0.522 nan 8.360 nan 0.000 0.449 8 L N 0.984 122.266 121.223 0.098 0.000 2.027 8 L HA -0.045 4.289 4.340 -0.011 0.000 0.206 8 L C 2.264 179.034 176.870 -0.167 0.000 1.074 8 L CA 2.218 56.955 54.840 -0.172 0.000 0.745 8 L CB -0.846 40.899 42.059 -0.523 0.000 0.898 8 L HN 0.083 nan 8.230 nan 0.000 0.433 9 A N -0.299 122.447 122.820 -0.124 0.000 1.940 9 A HA -0.119 4.195 4.320 -0.011 0.000 0.219 9 A C 2.461 180.018 177.584 -0.045 0.000 1.176 9 A CA 1.873 53.871 52.037 -0.065 0.000 0.631 9 A CB -1.185 17.804 19.000 -0.018 0.000 0.814 9 A HN 0.605 nan 8.150 nan 0.000 0.446 10 A N -0.127 122.677 122.820 -0.027 0.000 1.902 10 A HA 0.150 4.464 4.320 -0.011 0.000 0.217 10 A C 2.509 180.077 177.584 -0.026 0.000 1.181 10 A CA 2.101 54.128 52.037 -0.016 0.000 0.623 10 A CB -1.029 17.970 19.000 -0.002 0.000 0.818 10 A HN 1.054 nan 8.150 nan 0.000 0.443 11 A N 0.260 123.063 122.820 -0.028 0.000 1.865 11 A HA -0.152 4.161 4.320 -0.011 0.000 0.217 11 A C 2.099 179.622 177.584 -0.102 0.000 1.191 11 A CA 2.027 54.038 52.037 -0.044 0.000 0.623 11 A CB -0.636 18.356 19.000 -0.013 0.000 0.826 11 A HN 0.604 nan 8.150 nan 0.000 0.444 12 M N -1.072 118.441 119.600 -0.145 0.000 2.563 12 M HA 0.211 4.685 4.480 -0.011 0.000 0.231 12 M C 1.577 177.776 176.300 -0.169 0.000 1.136 12 M CA 0.923 56.106 55.300 -0.196 0.000 1.026 12 M CB 0.033 32.480 32.600 -0.255 0.000 1.597 12 M HN 0.361 nan 8.290 nan 0.000 0.495 13 K N 1.510 121.849 120.400 -0.101 0.000 2.166 13 K HA -0.003 4.311 4.320 -0.011 0.000 0.201 13 K C 2.288 178.852 176.600 -0.061 0.000 1.052 13 K CA 0.665 56.914 56.287 -0.063 0.000 0.969 13 K CB 0.220 32.704 32.500 -0.027 0.000 0.761 13 K HN 0.348 nan 8.250 nan 0.000 0.459 14 R N 0.296 120.760 120.500 -0.061 0.000 2.075 14 R HA -0.014 4.319 4.340 -0.011 0.000 0.226 14 R C 1.909 178.168 176.300 -0.070 0.000 1.114 14 R CA 0.693 56.763 56.100 -0.050 0.000 0.972 14 R CB -0.200 30.079 30.300 -0.035 0.000 0.869 14 R HN 0.156 nan 8.270 nan 0.000 0.437 15 L N 0.880 122.042 121.223 -0.101 0.000 2.353 15 L HA 0.033 4.367 4.340 -0.011 0.000 0.220 15 L C 0.947 177.719 176.870 -0.164 0.000 1.133 15 L CA 2.226 56.986 54.840 -0.134 0.000 0.798 15 L CB -0.745 41.220 42.059 -0.157 0.000 0.922 15 L HN 0.734 nan 8.230 nan 0.000 0.445 16 G N -1.258 107.450 108.800 -0.152 0.000 2.131 16 G HA2 -0.252 3.701 3.960 -0.011 0.000 0.223 16 G HA3 -0.252 3.701 3.960 -0.011 0.000 0.223 16 G C 1.012 175.790 174.900 -0.204 0.000 0.990 16 G CA 0.326 45.344 45.100 -0.137 0.000 0.671 16 G HN 0.349 nan 8.290 nan 0.000 0.521 17 L N 0.170 121.193 121.223 -0.335 0.000 2.395 17 L HA 0.098 4.431 4.340 -0.011 0.000 0.218 17 L C 1.111 177.852 176.870 -0.215 0.000 1.130 17 L CA 0.380 54.897 54.840 -0.538 0.000 0.826 17 L CB -0.107 41.421 42.059 -0.886 0.000 0.941 17 L HN 0.203 nan 8.230 nan 0.000 0.451 18 D N 1.831 122.218 120.400 -0.021 0.000 2.368 18 D HA -0.073 4.561 4.640 -0.011 0.000 0.268 18 D C 0.416 176.825 176.300 0.182 0.000 1.298 18 D CA 0.531 54.609 54.000 0.130 0.000 0.938 18 D CB 0.221 41.072 40.800 0.086 0.000 1.101 18 D HN 0.205 nan 8.370 nan 0.000 0.509 19 N N 2.381 121.260 118.700 0.298 0.000 2.925 19 N HA -0.298 4.436 4.740 -0.011 0.000 0.244 19 N C -0.325 175.318 175.510 0.223 0.000 1.000 19 N CA 0.297 53.485 53.050 0.230 0.000 0.895 19 N CB -1.922 36.643 38.487 0.130 0.000 1.119 19 N HN 0.557 nan 8.380 nan 0.000 0.569 20 Y N 1.907 122.329 120.300 0.204 0.000 2.480 20 Y HA 0.344 4.887 4.550 -0.011 0.000 0.341 20 Y C 1.318 177.429 175.900 0.350 0.000 1.031 20 Y CA 0.241 58.428 58.100 0.144 0.000 1.295 20 Y CB 0.377 38.791 38.460 -0.078 0.000 1.162 20 Y HN 0.146 nan 8.280 nan 0.000 0.523 21 R N 4.067 124.380 120.500 -0.312 0.000 3.878 21 R HA -0.174 4.160 4.340 -0.011 0.000 0.330 21 R C 0.635 177.002 176.300 0.111 0.000 1.186 21 R CA 0.961 57.005 56.100 -0.093 0.000 0.885 21 R CB -1.801 28.588 30.300 0.147 0.000 1.377 21 R HN 1.500 nan 8.270 nan 0.000 0.523 22 G N -0.961 107.884 108.800 0.075 0.000 2.323 22 G HA2 -0.357 3.596 3.960 -0.011 0.000 0.292 22 G HA3 -0.357 3.596 3.960 -0.011 0.000 0.292 22 G C -0.404 174.505 174.900 0.015 0.000 1.040 22 G CA 0.543 45.663 45.100 0.033 0.000 0.942 22 G HN 0.382 nan 8.290 nan 0.000 0.506 23 Y N 0.774 121.180 120.300 0.178 0.000 2.331 23 Y HA 0.541 5.084 4.550 -0.011 0.000 0.338 23 Y C 0.992 177.066 175.900 0.289 0.000 0.992 23 Y CA -0.174 58.018 58.100 0.152 0.000 1.121 23 Y CB 1.819 40.270 38.460 -0.014 0.000 1.184 23 Y HN 0.398 nan 8.280 nan 0.000 0.469 24 S N 3.110 119.017 115.700 0.344 0.000 2.586 24 S HA 0.251 4.715 4.470 -0.011 0.000 0.274 24 S C 1.128 175.947 174.600 0.365 0.000 1.281 24 S CA -0.855 57.527 58.200 0.303 0.000 1.035 24 S CB 1.042 64.370 63.200 0.214 0.000 0.962 24 S HN 0.875 nan 8.310 nan 0.000 0.512 25 L N 1.957 123.386 121.223 0.342 0.000 2.113 25 L HA -0.234 4.099 4.340 -0.011 0.000 0.221 25 L C 2.616 179.658 176.870 0.287 0.000 1.084 25 L CA 2.071 57.120 54.840 0.349 0.000 0.787 25 L CB -1.211 40.952 42.059 0.173 0.000 0.893 25 L HN 1.049 nan 8.230 nan 0.000 0.440 26 G N -1.101 107.831 108.800 0.220 0.000 2.470 26 G HA2 -0.271 3.683 3.960 -0.011 0.000 0.220 26 G HA3 -0.271 3.683 3.960 -0.011 0.000 0.220 26 G C 1.359 176.376 174.900 0.194 0.000 1.121 26 G CA 0.514 45.755 45.100 0.235 0.000 0.766 26 G HN 0.378 nan 8.290 nan 0.000 0.553 27 N N 0.164 118.942 118.700 0.130 0.000 2.166 27 N HA -0.107 4.626 4.740 -0.011 0.000 0.186 27 N C 1.892 177.256 175.510 -0.244 0.000 1.019 27 N CA 1.000 54.058 53.050 0.013 0.000 0.856 27 N CB -0.256 38.188 38.487 -0.071 0.000 0.993 27 N HN 0.610 nan 8.380 nan 0.000 0.426 28 W N 1.040 122.278 121.300 -0.103 0.000 2.379 28 W HA -0.082 4.571 4.660 -0.013 0.000 0.307 28 W C 2.381 178.766 176.519 -0.223 0.000 1.200 28 W CA 0.260 57.451 57.345 -0.257 0.000 1.297 28 W CB -0.819 28.489 29.460 -0.252 0.000 1.140 28 W HN -0.198 nan 8.180 nan 0.000 0.507 29 V N 0.022 119.964 119.914 0.047 0.000 2.220 29 V HA -0.400 3.714 4.120 -0.011 0.000 0.246 29 V C 2.221 178.197 176.094 -0.196 0.000 1.049 29 V CA 1.900 64.191 62.300 -0.014 0.000 1.003 29 V CB -1.606 30.267 31.823 0.083 0.000 0.634 29 V HN 0.461 nan 8.190 nan 0.000 0.444 30 c N 0.502 118.901 118.600 -0.336 0.000 2.413 30 c HA -0.141 4.423 4.570 -0.011 0.000 0.276 30 c C 3.080 177.049 174.090 -0.201 0.000 1.248 30 c CA 0.980 56.958 56.329 -0.586 0.000 1.742 30 c CB -1.349 40.923 42.510 -0.396 0.000 2.017 30 c HN 0.610 nan 8.230 nan 0.000 0.481 31 A N 0.079 122.848 122.820 -0.086 0.000 1.972 31 A HA 0.138 4.452 4.320 -0.011 0.000 0.219 31 A C 2.441 179.931 177.584 -0.157 0.000 1.169 31 A CA 2.111 54.091 52.037 -0.096 0.000 0.635 31 A CB -0.980 17.791 19.000 -0.381 0.000 0.810 31 A HN 0.863 nan 8.150 nan 0.000 0.446 32 A N -0.053 122.665 122.820 -0.170 0.000 1.930 32 A HA -0.076 4.237 4.320 -0.011 0.000 0.217 32 A C 2.034 179.485 177.584 -0.221 0.000 1.175 32 A CA 2.190 54.163 52.037 -0.107 0.000 0.627 32 A CB -0.380 18.627 19.000 0.012 0.000 0.815 32 A HN 0.474 nan 8.150 nan 0.000 0.443 33 K N -0.221 119.914 120.400 -0.442 0.000 1.969 33 K HA -0.110 4.204 4.320 -0.011 0.000 0.216 33 K C 1.555 177.689 176.600 -0.776 0.000 1.048 33 K CA 2.164 57.800 56.287 -1.085 0.000 0.948 33 K CB -0.837 30.812 32.500 -1.418 0.000 0.726 33 K HN 0.406 nan 8.250 nan 0.000 0.442 34 F N 0.941 120.662 119.950 -0.381 0.000 2.146 34 F HA -0.137 4.386 4.527 -0.007 0.000 0.298 34 F C 2.447 178.166 175.800 -0.135 0.000 1.096 34 F CA 0.960 58.835 58.000 -0.208 0.000 1.275 34 F CB -0.034 38.868 39.000 -0.163 0.000 1.008 34 F HN 0.156 nan 8.300 nan 0.000 0.480 35 E N -0.014 120.201 120.200 0.026 0.000 2.028 35 E HA -0.128 4.216 4.350 -0.011 0.000 0.190 35 E C 2.176 178.761 176.600 -0.024 0.000 0.984 35 E CA 1.847 58.271 56.400 0.041 0.000 0.800 35 E CB -0.537 29.208 29.700 0.075 0.000 0.758 35 E HN 0.378 nan 8.360 nan 0.000 0.448 36 S N -0.751 114.892 115.700 -0.095 0.000 2.549 36 S HA 0.114 4.578 4.470 -0.011 0.000 0.225 36 S C 0.607 175.116 174.600 -0.151 0.000 1.039 36 S CA 0.328 58.479 58.200 -0.082 0.000 0.942 36 S CB 0.433 63.617 63.200 -0.028 0.000 0.881 36 S HN 0.172 nan 8.310 nan 0.000 0.503 37 N N 1.007 119.511 118.700 -0.326 0.000 2.921 37 N HA -0.210 4.523 4.740 -0.011 0.000 0.248 37 N C -0.157 175.099 175.510 -0.423 0.000 1.118 37 N CA 0.722 53.457 53.050 -0.525 0.000 0.740 37 N CB -2.630 35.663 38.487 -0.324 0.000 1.091 37 N HN 0.612 nan 8.380 nan 0.000 0.553 38 F N -4.038 115.844 119.950 -0.114 0.000 2.973 38 F HA -0.352 4.173 4.527 -0.004 0.000 0.299 38 F C 0.796 176.591 175.800 -0.008 0.000 0.737 38 F CA 0.513 58.479 58.000 -0.057 0.000 1.151 38 F CB -1.689 37.313 39.000 0.003 0.000 1.440 38 F HN 0.357 nan 8.300 nan 0.000 0.367 39 N N 1.645 120.390 118.700 0.076 0.000 2.444 39 N HA 0.179 4.913 4.740 -0.011 0.000 0.271 39 N C 1.009 176.513 175.510 -0.009 0.000 1.069 39 N CA 0.687 53.718 53.050 -0.031 0.000 0.965 39 N CB 1.395 39.825 38.487 -0.095 0.000 1.092 39 N HN 0.215 nan 8.380 nan 0.000 0.476 40 T N 0.269 114.826 114.554 0.005 0.000 3.067 40 T HA -0.038 4.306 4.350 -0.011 0.000 0.257 40 T C 0.962 175.751 174.700 0.149 0.000 1.105 40 T CA 0.970 63.121 62.100 0.085 0.000 1.104 40 T CB -0.396 68.556 68.868 0.139 0.000 0.925 40 T HN 0.746 nan 8.240 nan 0.000 0.498 41 H N 0.292 119.420 119.070 0.097 0.000 2.652 41 H HA 0.742 5.292 4.556 -0.010 0.000 0.274 41 H C 0.696 176.067 175.328 0.072 0.000 1.021 41 H CA -0.514 55.588 56.048 0.091 0.000 1.187 41 H CB -0.484 29.324 29.762 0.077 0.000 1.505 41 H HN 0.425 nan 8.280 nan 0.000 0.530 42 A N 1.516 124.405 122.820 0.115 0.000 2.477 42 A HA 0.455 4.768 4.320 -0.011 0.000 0.246 42 A C 0.560 178.177 177.584 0.055 0.000 1.078 42 A CA 0.522 52.595 52.037 0.059 0.000 0.770 42 A CB -0.198 18.811 19.000 0.015 0.000 1.011 42 A HN 0.712 nan 8.150 nan 0.000 0.494 43 T N 0.282 114.846 114.554 0.017 0.000 2.933 43 T HA 0.539 4.883 4.350 -0.011 0.000 0.305 43 T C -1.014 173.641 174.700 -0.075 0.000 1.092 43 T CA -0.873 61.182 62.100 -0.075 0.000 1.008 43 T CB 1.277 70.062 68.868 -0.139 0.000 1.102 43 T HN 0.604 nan 8.240 nan 0.000 0.469 44 N N 1.694 120.322 118.700 -0.119 0.000 2.448 44 N HA 0.343 5.076 4.740 -0.011 0.000 0.279 44 N C -0.806 174.646 175.510 -0.097 0.000 1.025 44 N CA -0.637 52.366 53.050 -0.077 0.000 0.898 44 N CB 2.353 40.816 38.487 -0.040 0.000 1.303 44 N HN 0.555 nan 8.380 nan 0.000 0.495 45 R N 2.023 122.486 120.500 -0.062 0.000 2.459 45 R HA 0.296 4.629 4.340 -0.011 0.000 0.281 45 R C -0.234 176.056 176.300 -0.018 0.000 1.050 45 R CA -0.264 55.811 56.100 -0.042 0.000 1.055 45 R CB 0.625 30.913 30.300 -0.021 0.000 1.045 45 R HN 0.547 nan 8.270 nan 0.000 0.495 46 N N -0.137 118.558 118.700 -0.007 0.000 2.813 46 N HA 0.195 4.929 4.740 -0.011 0.000 0.320 46 N C 0.020 175.533 175.510 0.005 0.000 1.315 46 N CA -0.405 52.649 53.050 0.006 0.000 0.871 46 N CB 1.217 39.713 38.487 0.015 0.000 1.241 46 N HN 0.587 nan 8.380 nan 0.000 0.602 47 T N -1.456 113.103 114.554 0.009 0.000 3.169 47 T HA 0.024 4.368 4.350 -0.011 0.000 0.250 47 T C 0.171 174.869 174.700 -0.003 0.000 1.111 47 T CA 0.261 62.364 62.100 0.005 0.000 1.010 47 T CB -0.289 68.584 68.868 0.009 0.000 0.984 47 T HN 0.521 nan 8.240 nan 0.000 0.537 48 D N -0.282 120.113 120.400 -0.009 0.000 2.500 48 D HA 0.309 4.943 4.640 -0.011 0.000 0.217 48 D C 1.526 177.808 176.300 -0.031 0.000 1.159 48 D CA 0.287 54.271 54.000 -0.027 0.000 0.828 48 D CB -0.290 40.486 40.800 -0.039 0.000 1.039 48 D HN 0.343 nan 8.370 nan 0.000 0.512 49 G N -0.227 108.563 108.800 -0.017 0.000 2.195 49 G HA2 -0.248 3.705 3.960 -0.011 0.000 0.224 49 G HA3 -0.248 3.705 3.960 -0.011 0.000 0.224 49 G C 0.406 175.306 174.900 0.002 0.000 0.990 49 G CA 0.122 45.216 45.100 -0.010 0.000 0.639 49 G HN 0.448 nan 8.290 nan 0.000 0.514 50 S N 0.455 116.152 115.700 -0.005 0.000 2.593 50 S HA 0.658 5.121 4.470 -0.011 0.000 0.269 50 S C 0.251 174.861 174.600 0.017 0.000 1.334 50 S CA 1.075 59.284 58.200 0.015 0.000 1.015 50 S CB 0.915 64.112 63.200 -0.006 0.000 0.912 50 S HN 0.619 nan 8.310 nan 0.000 0.541 51 T N 2.936 117.506 114.554 0.026 0.000 2.993 51 T HA 0.331 4.674 4.350 -0.011 0.000 0.312 51 T C -1.619 172.962 174.700 -0.198 0.000 1.115 51 T CA -0.831 61.193 62.100 -0.127 0.000 1.027 51 T CB 1.345 70.079 68.868 -0.222 0.000 1.116 51 T HN 0.438 nan 8.240 nan 0.000 0.464 52 D N 1.287 121.530 120.400 -0.261 0.000 2.175 52 D HA 0.507 5.141 4.640 -0.011 0.000 0.248 52 D C -0.873 175.190 176.300 -0.396 0.000 1.047 52 D CA 0.057 53.982 54.000 -0.125 0.000 0.883 52 D CB 1.058 41.840 40.800 -0.029 0.000 1.180 52 D HN 0.410 nan 8.370 nan 0.000 0.438 53 Y N -0.078 120.291 120.300 0.115 0.000 2.512 53 Y HA 0.497 5.040 4.550 -0.012 0.000 0.348 53 Y C 1.107 177.066 175.900 0.098 0.000 0.990 53 Y CA -0.331 57.830 58.100 0.101 0.000 1.033 53 Y CB 2.144 40.661 38.460 0.096 0.000 1.259 53 Y HN 0.625 nan 8.280 nan 0.000 0.461 54 G N 1.834 110.778 108.800 0.239 0.000 2.562 54 G HA2 -0.315 3.638 3.960 -0.011 0.000 0.250 54 G HA3 -0.315 3.638 3.960 -0.011 0.000 0.250 54 G C 0.678 175.640 174.900 0.103 0.000 1.269 54 G CA 0.118 45.319 45.100 0.167 0.000 0.919 54 G HN 0.813 nan 8.290 nan 0.000 0.574 55 I N -0.009 120.604 120.570 0.070 0.000 2.756 55 I HA 0.118 4.281 4.170 -0.011 0.000 0.262 55 I C 1.607 177.730 176.117 0.010 0.000 1.225 55 I CA 1.319 62.633 61.300 0.023 0.000 1.472 55 I CB -0.133 37.849 38.000 -0.030 0.000 1.094 55 I HN 0.326 nan 8.210 nan 0.000 0.454 56 L N -0.128 121.131 121.223 0.061 0.000 3.519 56 L HA 0.191 4.524 4.340 -0.011 0.000 0.323 56 L C -0.221 176.886 176.870 0.396 0.000 1.289 56 L CA -0.190 54.699 54.840 0.082 0.000 1.039 56 L CB 0.525 42.565 42.059 -0.032 0.000 1.438 56 L HN 0.087 nan 8.230 nan 0.000 0.619 57 Q N 1.790 121.735 119.800 0.241 0.000 2.429 57 Q HA -0.183 4.151 4.340 -0.011 0.000 0.365 57 Q C -0.068 176.068 176.000 0.227 0.000 1.384 57 Q CA 0.999 56.922 55.803 0.201 0.000 1.089 57 Q CB -1.247 27.579 28.738 0.146 0.000 1.264 57 Q HN 0.530 nan 8.270 nan 0.000 0.342 58 I N 0.903 121.621 120.570 0.247 0.000 2.533 58 I HA 0.031 4.194 4.170 -0.011 0.000 0.284 58 I C 1.358 177.672 176.117 0.328 0.000 1.109 58 I CA 0.032 61.462 61.300 0.217 0.000 1.412 58 I CB 0.333 38.442 38.000 0.180 0.000 1.396 58 I HN 0.265 nan 8.210 nan 0.000 0.543 59 N N 3.893 122.818 118.700 0.375 0.000 2.483 59 N HA -0.060 4.673 4.740 -0.011 0.000 0.264 59 N C 0.913 176.697 175.510 0.458 0.000 1.197 59 N CA 0.064 53.361 53.050 0.411 0.000 0.927 59 N CB 0.923 39.718 38.487 0.513 0.000 1.065 59 N HN 0.627 nan 8.380 nan 0.000 0.461 60 S N 2.746 118.653 115.700 0.345 0.000 2.496 60 S HA -0.020 4.444 4.470 -0.011 0.000 0.224 60 S C 1.598 176.247 174.600 0.083 0.000 0.996 60 S CA 0.533 58.891 58.200 0.263 0.000 0.927 60 S CB 0.043 63.404 63.200 0.268 0.000 0.774 60 S HN 0.673 nan 8.310 nan 0.000 0.524 61 R N -1.372 119.136 120.500 0.013 0.000 2.317 61 R HA 0.098 4.432 4.340 -0.011 0.000 0.208 61 R C 0.988 177.014 176.300 -0.457 0.000 0.914 61 R CA 0.330 56.273 56.100 -0.262 0.000 1.060 61 R CB 0.042 30.081 30.300 -0.434 0.000 1.015 61 R HN 0.507 nan 8.270 nan 0.000 0.498 62 W N -1.761 119.366 121.300 -0.288 0.000 3.330 62 W HA 0.138 4.791 4.660 -0.011 0.000 0.194 62 W C -0.069 175.926 176.519 -0.874 0.000 1.041 62 W CA -0.132 56.746 57.345 -0.779 0.000 1.399 62 W CB -0.058 28.566 29.460 -1.393 0.000 0.694 62 W HN 0.085 nan 8.180 nan 0.000 0.832 63 W N 0.838 122.274 121.300 0.226 0.000 2.871 63 W HA 0.299 4.953 4.660 -0.009 0.000 0.340 63 W C 0.584 177.151 176.519 0.079 0.000 1.058 63 W CA 0.191 57.615 57.345 0.131 0.000 1.633 63 W CB -0.157 29.372 29.460 0.115 0.000 1.067 63 W HN -0.249 nan 8.180 nan 0.000 0.554 64 c N -0.449 118.268 118.600 0.196 0.000 3.288 64 c HA 0.665 5.229 4.570 -0.011 0.000 0.318 64 c C -0.907 173.193 174.090 0.017 0.000 1.356 64 c CA -1.217 55.166 56.329 0.091 0.000 1.359 64 c CB 1.260 43.816 42.510 0.077 0.000 1.688 64 c HN 0.124 nan 8.230 nan 0.000 0.467 65 N N 1.222 119.907 118.700 -0.026 0.000 2.469 65 N HA 0.400 5.134 4.740 -0.011 0.000 0.253 65 N C 0.478 175.938 175.510 -0.084 0.000 0.970 65 N CA -0.074 52.951 53.050 -0.041 0.000 0.940 65 N CB 0.967 39.433 38.487 -0.034 0.000 1.128 65 N HN 0.806 nan 8.380 nan 0.000 0.503 66 D N 2.220 122.573 120.400 -0.078 0.000 2.366 66 D HA 0.206 4.840 4.640 -0.011 0.000 0.205 66 D C 1.152 177.436 176.300 -0.026 0.000 1.022 66 D CA 0.728 54.666 54.000 -0.103 0.000 0.868 66 D CB 0.162 40.960 40.800 -0.003 0.000 0.953 66 D HN 0.654 nan 8.370 nan 0.000 0.514 67 G N 0.976 109.768 108.800 -0.014 0.000 2.617 67 G HA2 -0.175 3.778 3.960 -0.011 0.000 0.197 67 G HA3 -0.175 3.778 3.960 -0.011 0.000 0.197 67 G C 0.079 174.977 174.900 -0.003 0.000 1.017 67 G CA -0.118 44.978 45.100 -0.007 0.000 0.713 67 G HN 0.491 nan 8.290 nan 0.000 0.481 68 R N 1.110 121.614 120.500 0.006 0.000 2.850 68 R HA 0.577 4.911 4.340 -0.011 0.000 0.266 68 R C -1.659 174.639 176.300 -0.003 0.000 1.782 68 R CA -0.516 55.584 56.100 0.001 0.000 1.310 68 R CB -0.183 30.122 30.300 0.008 0.000 1.337 68 R HN 0.171 nan 8.270 nan 0.000 0.546 69 T N 4.222 118.762 114.554 -0.023 0.000 2.930 69 T HA 0.323 4.667 4.350 -0.011 0.000 0.313 69 T C -2.187 172.475 174.700 -0.063 0.000 1.019 69 T CA -1.105 60.970 62.100 -0.042 0.000 1.004 69 T CB 1.928 70.767 68.868 -0.048 0.000 0.987 69 T HN 0.269 nan 8.240 nan 0.000 0.456 70 P HA 0.187 nan 4.420 nan 0.000 0.292 70 P C 0.444 177.696 177.300 -0.079 0.000 1.493 70 P CA 0.494 63.558 63.100 -0.060 0.000 0.786 70 P CB -0.836 30.835 31.700 -0.048 0.000 1.716 71 G N -1.805 106.938 108.800 -0.096 0.000 3.393 71 G HA2 0.187 4.141 3.960 -0.011 0.000 0.676 71 G HA3 0.187 4.141 3.960 -0.011 0.000 0.676 71 G C -0.670 174.125 174.900 -0.174 0.000 1.224 71 G CA -0.246 44.784 45.100 -0.115 0.000 1.109 71 G HN 0.409 nan 8.290 nan 0.000 0.519 72 S N 0.603 116.195 115.700 -0.179 0.000 3.178 72 S HA 0.648 5.111 4.470 -0.011 0.000 0.300 72 S C 0.624 175.108 174.600 -0.193 0.000 1.242 72 S CA 0.364 58.415 58.200 -0.248 0.000 1.291 72 S CB 0.323 63.265 63.200 -0.430 0.000 1.484 72 S HN 0.679 nan 8.310 nan 0.000 0.468 73 K N 1.478 121.744 120.400 -0.223 0.000 2.564 73 K HA 0.456 4.770 4.320 -0.011 0.000 0.204 73 K C 0.066 176.612 176.600 -0.090 0.000 1.073 73 K CA 0.285 56.483 56.287 -0.148 0.000 1.137 73 K CB -0.714 31.693 32.500 -0.154 0.000 1.490 73 K HN 0.656 nan 8.250 nan 0.000 0.466 74 N N 0.013 118.669 118.700 -0.073 0.000 4.614 74 N HA -0.076 4.658 4.740 -0.011 0.000 0.279 74 N C 0.056 175.588 175.510 0.036 0.000 1.011 74 N CA 0.121 53.170 53.050 -0.001 0.000 0.672 74 N CB -1.441 37.044 38.487 -0.002 0.000 1.558 74 N HN 0.242 nan 8.380 nan 0.000 0.659 75 L N -1.380 119.865 121.223 0.038 0.000 2.549 75 L HA 0.023 4.356 4.340 -0.011 0.000 0.230 75 L C 1.661 178.669 176.870 0.231 0.000 1.162 75 L CA 0.867 55.776 54.840 0.114 0.000 0.834 75 L CB -0.315 41.771 42.059 0.045 0.000 0.947 75 L HN 0.380 nan 8.230 nan 0.000 0.452 76 c N -0.321 118.416 118.600 0.229 0.000 3.228 76 c HA 0.153 4.717 4.570 -0.011 0.000 0.290 76 c C 1.582 175.730 174.090 0.098 0.000 1.301 76 c CA -0.124 56.310 56.329 0.175 0.000 1.703 76 c CB -0.994 41.646 42.510 0.218 0.000 2.141 76 c HN 0.851 nan 8.230 nan 0.000 0.656 77 N N 0.618 119.358 118.700 0.066 0.000 2.747 77 N HA -0.221 4.513 4.740 -0.011 0.000 0.249 77 N C -0.535 174.990 175.510 0.024 0.000 1.107 77 N CA 0.666 53.738 53.050 0.036 0.000 0.707 77 N CB -1.312 37.190 38.487 0.025 0.000 1.054 77 N HN 0.607 nan 8.380 nan 0.000 0.555 78 I N 0.884 121.474 120.570 0.035 0.000 2.530 78 I HA 0.462 4.626 4.170 -0.011 0.000 0.297 78 I C -2.193 173.919 176.117 -0.008 0.000 1.011 78 I CA -2.345 58.964 61.300 0.015 0.000 1.107 78 I CB 2.028 40.049 38.000 0.036 0.000 1.285 78 I HN -0.069 nan 8.210 nan 0.000 0.436 79 P HA 0.167 nan 4.420 nan 0.000 0.281 79 P C 0.433 177.662 177.300 -0.118 0.000 1.252 79 P CA -0.356 62.705 63.100 -0.065 0.000 0.778 79 P CB 0.708 32.375 31.700 -0.055 0.000 0.895 80 c N 1.548 120.013 118.600 -0.225 0.000 2.388 80 c HA -0.120 4.444 4.570 -0.011 0.000 0.299 80 c C 2.235 176.065 174.090 -0.434 0.000 1.390 80 c CA 1.800 57.858 56.329 -0.453 0.000 1.808 80 c CB -1.965 39.920 42.510 -1.042 0.000 1.831 80 c HN 0.603 nan 8.230 nan 0.000 0.548 81 S N 0.715 116.269 115.700 -0.242 0.000 2.562 81 S HA 0.155 4.619 4.470 -0.011 0.000 0.221 81 S C 1.791 176.370 174.600 -0.036 0.000 0.975 81 S CA 0.771 58.906 58.200 -0.108 0.000 0.918 81 S CB -0.209 62.940 63.200 -0.085 0.000 0.772 81 S HN 0.697 nan 8.310 nan 0.000 0.531 82 A N 1.625 124.423 122.820 -0.036 0.000 2.067 82 A HA 0.296 4.610 4.320 -0.011 0.000 0.217 82 A C 1.972 179.570 177.584 0.022 0.000 1.156 82 A CA 0.504 52.539 52.037 -0.003 0.000 0.683 82 A CB -0.533 18.462 19.000 -0.009 0.000 0.808 82 A HN 0.502 nan 8.150 nan 0.000 0.455 83 L N -1.389 119.854 121.223 0.034 0.000 2.240 83 L HA -0.005 4.328 4.340 -0.011 0.000 0.211 83 L C 2.179 179.123 176.870 0.123 0.000 1.106 83 L CA 0.444 55.338 54.840 0.090 0.000 0.793 83 L CB -0.220 41.923 42.059 0.140 0.000 0.927 83 L HN 0.354 nan 8.230 nan 0.000 0.446 84 L N -0.931 120.361 121.223 0.115 0.000 2.478 84 L HA 0.069 4.403 4.340 -0.011 0.000 0.223 84 L C 1.417 178.373 176.870 0.143 0.000 1.140 84 L CA 0.554 55.485 54.840 0.152 0.000 0.842 84 L CB 0.033 42.179 42.059 0.144 0.000 0.953 84 L HN 0.041 nan 8.230 nan 0.000 0.452 85 S N -2.250 113.515 115.700 0.109 0.000 2.632 85 S HA 0.116 4.580 4.470 -0.011 0.000 0.267 85 S C 1.654 176.327 174.600 0.122 0.000 1.276 85 S CA 0.051 58.312 58.200 0.101 0.000 0.998 85 S CB 1.373 64.612 63.200 0.064 0.000 0.953 85 S HN 0.307 nan 8.310 nan 0.000 0.547 86 S N 1.566 117.343 115.700 0.128 0.000 2.393 86 S HA -0.185 4.279 4.470 -0.011 0.000 0.234 86 S C 0.550 175.277 174.600 0.213 0.000 1.064 86 S CA 1.780 60.066 58.200 0.144 0.000 1.088 86 S CB -0.475 62.776 63.200 0.085 0.000 0.939 86 S HN 0.834 nan 8.310 nan 0.000 0.448 87 D N 0.378 120.855 120.400 0.129 0.000 2.277 87 D HA 0.243 4.876 4.640 -0.011 0.000 0.249 87 D C 0.920 177.244 176.300 0.040 0.000 1.134 87 D CA -0.296 53.755 54.000 0.085 0.000 0.863 87 D CB 0.559 41.388 40.800 0.049 0.000 1.143 87 D HN 0.339 nan 8.370 nan 0.000 0.458 88 I N 0.347 120.913 120.570 -0.007 0.000 3.793 88 I HA 0.062 4.225 4.170 -0.011 0.000 0.315 88 I C 1.401 177.467 176.117 -0.085 0.000 1.275 88 I CA -0.279 60.972 61.300 -0.082 0.000 1.214 88 I CB -0.037 37.834 38.000 -0.215 0.000 1.018 88 I HN 0.132 nan 8.210 nan 0.000 0.439 89 T N 2.179 116.697 114.554 -0.059 0.000 2.620 89 T HA -0.309 4.035 4.350 -0.011 0.000 0.267 89 T C 2.040 176.695 174.700 -0.074 0.000 1.044 89 T CA 2.637 64.696 62.100 -0.068 0.000 1.161 89 T CB -0.262 68.579 68.868 -0.044 0.000 0.862 89 T HN 0.673 nan 8.240 nan 0.000 0.438 90 A N 0.272 123.065 122.820 -0.044 0.000 1.968 90 A HA 0.001 4.315 4.320 -0.011 0.000 0.217 90 A C 2.608 180.175 177.584 -0.029 0.000 1.169 90 A CA 1.788 53.807 52.037 -0.030 0.000 0.638 90 A CB -0.612 18.384 19.000 -0.006 0.000 0.812 90 A HN 0.433 nan 8.150 nan 0.000 0.446 91 S N -0.505 115.174 115.700 -0.034 0.000 2.345 91 S HA -0.104 4.359 4.470 -0.011 0.000 0.220 91 S C 1.839 176.399 174.600 -0.067 0.000 1.031 91 S CA 1.446 59.634 58.200 -0.019 0.000 0.996 91 S CB -0.303 62.886 63.200 -0.019 0.000 0.882 91 S HN 0.332 nan 8.310 nan 0.000 0.445 92 V N 2.258 122.087 119.914 -0.143 0.000 2.759 92 V HA -0.130 3.984 4.120 -0.011 0.000 0.256 92 V C 1.586 177.526 176.094 -0.256 0.000 1.080 92 V CA 1.487 63.635 62.300 -0.253 0.000 1.101 92 V CB -0.897 30.746 31.823 -0.299 0.000 0.698 92 V HN 0.453 nan 8.190 nan 0.000 0.477 93 N N -1.260 117.343 118.700 -0.162 0.000 2.333 93 N HA -0.092 4.642 4.740 -0.011 0.000 0.183 93 N C 1.882 177.330 175.510 -0.102 0.000 1.030 93 N CA 1.097 54.065 53.050 -0.137 0.000 0.867 93 N CB -0.225 38.217 38.487 -0.075 0.000 1.027 93 N HN 0.405 nan 8.380 nan 0.000 0.435 94 c N 1.430 119.996 118.600 -0.056 0.000 2.413 94 c HA 0.001 4.564 4.570 -0.011 0.000 0.276 94 c C 2.889 176.933 174.090 -0.078 0.000 1.236 94 c CA 1.221 57.536 56.329 -0.023 0.000 1.735 94 c CB -1.183 41.345 42.510 0.030 0.000 2.031 94 c HN 0.485 nan 8.230 nan 0.000 0.474 95 A N 0.057 122.844 122.820 -0.054 0.000 1.958 95 A HA -0.258 4.055 4.320 -0.011 0.000 0.221 95 A C 2.234 179.820 177.584 0.003 0.000 1.178 95 A CA 2.046 54.122 52.037 0.065 0.000 0.642 95 A CB -0.657 18.337 19.000 -0.010 0.000 0.816 95 A HN 0.780 nan 8.150 nan 0.000 0.453 96 K N -1.063 119.204 120.400 -0.223 0.000 2.283 96 K HA -0.091 4.223 4.320 -0.011 0.000 0.202 96 K C 1.974 178.553 176.600 -0.035 0.000 1.048 96 K CA 1.449 57.536 56.287 -0.332 0.000 0.948 96 K CB -0.053 32.129 32.500 -0.531 0.000 0.742 96 K HN 0.429 nan 8.250 nan 0.000 0.458 97 K N 0.607 120.979 120.400 -0.047 0.000 2.166 97 K HA 0.121 4.435 4.320 -0.011 0.000 0.201 97 K C 1.855 178.409 176.600 -0.076 0.000 1.052 97 K CA 0.289 56.583 56.287 0.013 0.000 0.969 97 K CB 0.237 32.766 32.500 0.049 0.000 0.761 97 K HN -0.026 nan 8.250 nan 0.000 0.459 98 I N 0.479 120.850 120.570 -0.332 0.000 2.252 98 I HA -0.205 3.958 4.170 -0.011 0.000 0.245 98 I C 1.854 177.813 176.117 -0.264 0.000 1.102 98 I CA 1.163 62.036 61.300 -0.711 0.000 1.385 98 I CB -0.097 37.208 38.000 -1.157 0.000 1.064 98 I HN 0.116 nan 8.210 nan 0.000 0.414 99 A N -0.787 122.041 122.820 0.014 0.000 2.238 99 A HA 0.030 4.343 4.320 -0.011 0.000 0.208 99 A C 2.225 179.938 177.584 0.215 0.000 1.177 99 A CA 0.612 52.747 52.037 0.164 0.000 0.804 99 A CB -0.316 18.918 19.000 0.389 0.000 0.823 99 A HN 0.285 nan 8.150 nan 0.000 0.482 100 S N -0.205 115.601 115.700 0.177 0.000 2.436 100 S HA 0.131 4.595 4.470 -0.011 0.000 0.228 100 S C 1.365 176.032 174.600 0.112 0.000 1.014 100 S CA 0.546 58.849 58.200 0.172 0.000 0.950 100 S CB -0.104 63.188 63.200 0.153 0.000 0.784 100 S HN 0.733 nan 8.310 nan 0.000 0.504 101 G N 0.049 108.901 108.800 0.086 0.000 2.599 101 G HA2 0.448 4.401 3.960 -0.011 0.000 0.264 101 G HA3 0.448 4.401 3.960 -0.011 0.000 0.264 101 G C 1.137 176.073 174.900 0.060 0.000 1.200 101 G CA -0.153 44.988 45.100 0.068 0.000 0.896 101 G HN 0.279 nan 8.290 nan 0.000 0.536 102 G N 0.609 109.439 108.800 0.049 0.000 2.766 102 G HA2 -0.409 3.545 3.960 -0.011 0.000 0.222 102 G HA3 -0.409 3.545 3.960 -0.011 0.000 0.222 102 G C 1.499 176.434 174.900 0.058 0.000 1.225 102 G CA 1.436 46.564 45.100 0.047 0.000 0.784 102 G HN 0.770 nan 8.290 nan 0.000 0.631 103 N N 1.147 119.871 118.700 0.040 0.000 2.364 103 N HA 0.166 4.900 4.740 -0.011 0.000 0.183 103 N C 1.671 177.228 175.510 0.079 0.000 1.022 103 N CA 0.412 53.495 53.050 0.054 0.000 0.883 103 N CB -0.102 38.398 38.487 0.021 0.000 0.965 103 N HN 0.723 nan 8.380 nan 0.000 0.438 104 G N 1.918 110.755 108.800 0.061 0.000 2.561 104 G HA2 -0.384 3.570 3.960 -0.011 0.000 0.289 104 G HA3 -0.384 3.570 3.960 -0.011 0.000 0.289 104 G C 0.529 175.337 174.900 -0.153 0.000 1.169 104 G CA 0.323 45.467 45.100 0.073 0.000 0.980 104 G HN 0.181 nan 8.290 nan 0.000 0.550 105 M N 1.761 121.017 119.600 -0.573 0.000 2.659 105 M HA 0.083 4.557 4.480 -0.011 0.000 0.243 105 M C 1.698 177.763 176.300 -0.391 0.000 1.111 105 M CA 0.248 55.017 55.300 -0.885 0.000 1.070 105 M CB -0.285 30.861 32.600 -2.423 0.000 1.525 105 M HN 0.407 nan 8.290 nan 0.000 0.517 106 N N 0.783 119.462 118.700 -0.034 0.000 2.571 106 N HA 0.009 4.742 4.740 -0.011 0.000 0.189 106 N C 1.359 176.934 175.510 0.108 0.000 1.154 106 N CA 0.448 53.653 53.050 0.258 0.000 0.907 106 N CB 0.187 38.813 38.487 0.232 0.000 0.977 106 N HN 0.330 nan 8.380 nan 0.000 0.449 107 A N -0.586 122.188 122.820 -0.076 0.000 2.167 107 A HA -0.013 4.301 4.320 -0.011 0.000 0.214 107 A C 0.338 177.739 177.584 -0.305 0.000 1.151 107 A CA 0.276 52.107 52.037 -0.345 0.000 0.735 107 A CB 0.061 18.656 19.000 -0.674 0.000 0.802 107 A HN 0.236 nan 8.150 nan 0.000 0.467 108 W N -0.641 120.650 121.300 -0.016 0.000 2.463 108 W HA 0.359 5.015 4.660 -0.007 0.000 0.316 108 W C 0.918 177.545 176.519 0.181 0.000 1.004 108 W CA -1.149 56.220 57.345 0.040 0.000 1.309 108 W CB 1.092 30.533 29.460 -0.032 0.000 1.288 108 W HN -0.033 nan 8.180 nan 0.000 0.423 109 V N 4.991 125.083 119.914 0.296 0.000 2.215 109 V HA -0.357 3.756 4.120 -0.011 0.000 0.249 109 V C 2.097 178.277 176.094 0.144 0.000 1.054 109 V CA 3.517 65.919 62.300 0.171 0.000 1.012 109 V CB -0.635 31.261 31.823 0.122 0.000 0.639 109 V HN 0.616 nan 8.190 nan 0.000 0.448 110 A N -1.638 121.274 122.820 0.153 0.000 2.032 110 A HA -0.290 4.023 4.320 -0.011 0.000 0.221 110 A C 1.895 179.515 177.584 0.060 0.000 1.165 110 A CA 2.356 54.444 52.037 0.085 0.000 0.645 110 A CB -1.027 18.065 19.000 0.153 0.000 0.807 110 A HN 0.953 nan 8.150 nan 0.000 0.453 111 W N -0.013 121.289 121.300 0.004 0.000 2.501 111 W HA 0.008 4.661 4.660 -0.013 0.000 0.309 111 W C 2.301 178.807 176.519 -0.022 0.000 1.165 111 W CA 1.339 58.661 57.345 -0.037 0.000 1.381 111 W CB -0.450 28.975 29.460 -0.059 0.000 1.142 111 W HN 0.245 nan 8.180 nan 0.000 0.509 112 R N 0.502 121.044 120.500 0.070 0.000 2.168 112 R HA -0.308 4.025 4.340 -0.011 0.000 0.242 112 R C 1.890 177.978 176.300 -0.353 0.000 1.123 112 R CA 2.574 58.592 56.100 -0.136 0.000 0.928 112 R CB -0.884 29.541 30.300 0.208 0.000 0.873 112 R HN 0.219 nan 8.270 nan 0.000 0.434 113 N N -0.260 118.311 118.700 -0.215 0.000 2.084 113 N HA -0.105 4.628 4.740 -0.011 0.000 0.188 113 N C 1.660 176.999 175.510 -0.286 0.000 1.078 113 N CA 1.629 54.562 53.050 -0.195 0.000 0.877 113 N CB -0.332 38.087 38.487 -0.114 0.000 1.051 113 N HN 0.162 nan 8.380 nan 0.000 0.440 114 R N -0.547 119.744 120.500 -0.348 0.000 2.285 114 R HA 0.084 4.418 4.340 -0.011 0.000 0.213 114 R C 1.409 177.523 176.300 -0.310 0.000 1.068 114 R CA 0.765 56.592 56.100 -0.456 0.000 1.004 114 R CB -0.384 29.307 30.300 -1.015 0.000 0.873 114 R HN 0.406 nan 8.270 nan 0.000 0.467 115 c N -1.269 117.122 118.600 -0.350 0.000 2.403 115 c HA 0.225 4.788 4.570 -0.011 0.000 0.380 115 c C 0.891 174.564 174.090 -0.695 0.000 1.490 115 c CA -0.996 55.080 56.329 -0.421 0.000 2.457 115 c CB -0.497 41.838 42.510 -0.292 0.000 2.341 115 c HN 0.261 nan 8.230 nan 0.000 0.626 116 K N 1.382 121.106 120.400 -1.127 0.000 2.561 116 K HA 0.328 4.641 4.320 -0.011 0.000 0.280 116 K C 1.172 177.570 176.600 -0.336 0.000 0.975 116 K CA 1.453 57.290 56.287 -0.750 0.000 1.024 116 K CB -0.234 31.797 32.500 -0.782 0.000 0.883 116 K HN 0.835 nan 8.250 nan 0.000 0.496 117 G N 2.263 110.958 108.800 -0.176 0.000 2.166 117 G HA2 -0.313 3.641 3.960 -0.011 0.000 0.260 117 G HA3 -0.313 3.641 3.960 -0.011 0.000 0.260 117 G C 0.239 175.106 174.900 -0.055 0.000 0.986 117 G CA 0.826 45.870 45.100 -0.095 0.000 0.683 117 G HN 0.885 nan 8.290 nan 0.000 0.527 118 T N -2.756 111.778 114.554 -0.034 0.000 2.814 118 T HA 0.552 4.896 4.350 -0.011 0.000 0.284 118 T C -0.326 174.408 174.700 0.056 0.000 0.998 118 T CA 0.133 62.242 62.100 0.015 0.000 0.935 118 T CB 2.063 70.960 68.868 0.048 0.000 1.167 118 T HN 0.042 nan 8.240 nan 0.000 0.545 119 D N 0.235 120.688 120.400 0.089 0.000 2.438 119 D HA 0.351 4.985 4.640 -0.011 0.000 0.257 119 D C 1.127 177.535 176.300 0.181 0.000 1.148 119 D CA -0.711 53.360 54.000 0.118 0.000 0.902 119 D CB 0.658 41.507 40.800 0.081 0.000 1.062 119 D HN 0.403 nan 8.370 nan 0.000 0.518 120 V N 1.490 121.559 119.914 0.257 0.000 2.951 120 V HA -0.037 4.077 4.120 -0.011 0.000 0.255 120 V C 2.180 178.461 176.094 0.312 0.000 1.088 120 V CA 1.127 63.659 62.300 0.386 0.000 1.109 120 V CB -0.858 31.150 31.823 0.308 0.000 0.724 120 V HN 0.537 nan 8.190 nan 0.000 0.471 121 H N 2.235 121.405 119.070 0.166 0.000 2.289 121 H HA -0.186 4.365 4.556 -0.009 0.000 0.294 121 H C 2.235 177.611 175.328 0.081 0.000 1.095 121 H CA 2.711 58.826 56.048 0.112 0.000 1.256 121 H CB -0.472 29.328 29.762 0.064 0.000 1.359 121 H HN 0.425 nan 8.280 nan 0.000 0.487 122 A N 0.222 123.059 122.820 0.029 0.000 1.958 122 A HA -0.239 4.075 4.320 -0.011 0.000 0.221 122 A C 2.147 179.583 177.584 -0.247 0.000 1.178 122 A CA 1.840 53.810 52.037 -0.111 0.000 0.642 122 A CB -1.483 17.414 19.000 -0.170 0.000 0.816 122 A HN 0.756 nan 8.150 nan 0.000 0.453 123 W N -0.239 121.057 121.300 -0.006 0.000 2.611 123 W HA 0.078 4.727 4.660 -0.017 0.000 0.251 123 W C 1.695 178.180 176.519 -0.057 0.000 1.265 123 W CA 0.938 58.289 57.345 0.009 0.000 1.295 123 W CB -0.247 29.259 29.460 0.076 0.000 1.129 123 W HN 0.580 nan 8.180 nan 0.000 0.630 124 I N -2.520 118.033 120.570 -0.027 0.000 4.154 124 I HA 0.289 4.453 4.170 -0.011 0.000 0.334 124 I C 1.326 177.353 176.117 -0.149 0.000 1.371 124 I CA -0.407 60.850 61.300 -0.071 0.000 1.110 124 I CB -0.178 37.792 38.000 -0.049 0.000 1.085 124 I HN -0.331 nan 8.210 nan 0.000 0.398 125 R N 3.112 123.472 120.500 -0.233 0.000 2.488 125 R HA 0.274 4.608 4.340 -0.011 0.000 0.306 125 R C 0.407 176.687 176.300 -0.033 0.000 1.271 125 R CA 1.076 57.113 56.100 -0.104 0.000 1.022 125 R CB -0.650 29.618 30.300 -0.054 0.000 1.054 125 R HN 0.666 nan 8.270 nan 0.000 0.500 126 G N 2.733 111.526 108.800 -0.012 0.000 2.215 126 G HA2 -0.156 3.798 3.960 -0.011 0.000 0.187 126 G HA3 -0.156 3.798 3.960 -0.011 0.000 0.187 126 G C -0.499 174.400 174.900 -0.002 0.000 1.039 126 G CA -0.315 44.784 45.100 -0.002 0.000 0.771 126 G HN 0.582 nan 8.290 nan 0.000 0.507 127 c N 1.222 119.819 118.600 -0.004 0.000 2.382 127 c HA 0.516 5.080 4.570 -0.011 0.000 0.327 127 c C 1.397 175.489 174.090 0.003 0.000 1.250 127 c CA -0.989 55.339 56.329 -0.002 0.000 1.707 127 c CB 0.965 43.471 42.510 -0.007 0.000 2.272 127 c HN 0.557 nan 8.230 nan 0.000 0.506 128 R N 2.601 123.101 120.500 0.001 0.000 4.218 128 R HA 0.153 4.486 4.340 -0.011 0.000 0.208 128 R C -0.247 176.054 176.300 0.001 0.000 2.100 128 R CA 0.347 56.447 56.100 0.001 0.000 1.727 128 R CB -0.817 29.481 30.300 -0.002 0.000 1.186 128 R HN 0.585 nan 8.270 nan 0.000 0.645 129 L N 0.000 121.226 121.223 0.004 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.844 54.840 0.007 0.000 0.813 129 L CB 0.000 42.065 42.059 0.009 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502