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 2bly_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 0.000 176.645 176.600 0.074 0.000 0.988 1 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 1 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 2 V N 5.168 125.106 119.914 0.041 0.000 2.333 2 V HA 0.412 4.526 4.120 -0.010 0.000 0.274 2 V C -0.246 175.903 176.094 0.092 0.000 1.028 2 V CA -0.526 61.855 62.300 0.135 0.000 0.851 2 V CB 0.264 32.156 31.823 0.115 0.000 1.000 2 V HN 0.532 nan 8.190 nan 0.000 0.456 3 F N 2.711 122.699 119.950 0.063 0.000 2.418 3 F HA 0.537 5.067 4.527 0.005 0.000 0.341 3 F C 1.350 177.135 175.800 -0.025 0.000 1.120 3 F CA 0.414 58.399 58.000 -0.026 0.000 1.232 3 F CB 0.735 39.654 39.000 -0.136 0.000 1.175 3 F HN 0.562 nan 8.300 nan 0.000 0.569 4 G N 1.937 110.797 108.800 0.100 0.000 2.569 4 G HA2 0.150 4.104 3.960 -0.010 0.000 0.249 4 G HA3 0.150 4.104 3.960 -0.010 0.000 0.249 4 G C 0.876 175.695 174.900 -0.134 0.000 1.216 4 G CA -0.541 44.591 45.100 0.053 0.000 0.845 4 G HN 0.792 nan 8.290 nan 0.000 0.568 5 R N -0.065 120.366 120.500 -0.115 0.000 2.080 5 R HA -0.127 4.207 4.340 -0.010 0.000 0.236 5 R C 2.338 178.552 176.300 -0.144 0.000 1.137 5 R CA 2.147 58.102 56.100 -0.242 0.000 0.943 5 R CB -0.624 29.782 30.300 0.176 0.000 0.846 5 R HN 0.542 nan 8.270 nan 0.000 0.431 6 c N 0.514 119.098 118.600 -0.027 0.000 2.450 6 c HA 0.012 4.576 4.570 -0.010 0.000 0.279 6 c C 2.490 176.577 174.090 -0.005 0.000 1.335 6 c CA 0.457 56.784 56.329 -0.004 0.000 1.749 6 c CB -0.686 41.834 42.510 0.018 0.000 1.963 6 c HN 0.644 nan 8.230 nan 0.000 0.501 7 E N 0.761 120.971 120.200 0.016 0.000 2.051 7 E HA -0.244 4.100 4.350 -0.010 0.000 0.192 7 E C 2.048 178.729 176.600 0.136 0.000 0.991 7 E CA 1.158 57.613 56.400 0.093 0.000 0.799 7 E CB -0.164 29.609 29.700 0.122 0.000 0.748 7 E HN 0.501 nan 8.360 nan 0.000 0.449 8 L N 0.836 122.058 121.223 -0.002 0.000 2.056 8 L HA -0.057 4.277 4.340 -0.010 0.000 0.207 8 L C 2.279 179.023 176.870 -0.212 0.000 1.078 8 L CA 2.067 56.729 54.840 -0.298 0.000 0.749 8 L CB -0.755 40.931 42.059 -0.622 0.000 0.901 8 L HN 0.172 nan 8.230 nan 0.000 0.433 9 A N -0.285 122.454 122.820 -0.135 0.000 1.892 9 A HA -0.228 4.086 4.320 -0.010 0.000 0.218 9 A C 2.464 180.026 177.584 -0.038 0.000 1.188 9 A CA 2.277 54.281 52.037 -0.055 0.000 0.631 9 A CB -1.299 17.700 19.000 -0.002 0.000 0.822 9 A HN 0.584 nan 8.150 nan 0.000 0.447 10 A N -0.468 122.340 122.820 -0.021 0.000 1.902 10 A HA 0.186 4.500 4.320 -0.010 0.000 0.217 10 A C 2.511 180.080 177.584 -0.025 0.000 1.181 10 A CA 2.117 54.146 52.037 -0.013 0.000 0.623 10 A CB -0.991 18.012 19.000 0.004 0.000 0.818 10 A HN 1.103 nan 8.150 nan 0.000 0.443 11 A N -0.591 122.224 122.820 -0.008 0.000 1.898 11 A HA -0.091 4.223 4.320 -0.010 0.000 0.216 11 A C 2.257 179.850 177.584 0.014 0.000 1.181 11 A CA 1.750 53.796 52.037 0.015 0.000 0.620 11 A CB -0.529 18.512 19.000 0.069 0.000 0.819 11 A HN 0.521 nan 8.150 nan 0.000 0.442 12 M N -0.829 118.727 119.600 -0.073 0.000 2.117 12 M HA -0.165 4.309 4.480 -0.010 0.000 0.262 12 M C 2.294 178.538 176.300 -0.092 0.000 1.065 12 M CA 2.081 57.312 55.300 -0.116 0.000 1.114 12 M CB -0.287 32.208 32.600 -0.175 0.000 1.361 12 M HN 0.486 nan 8.290 nan 0.000 0.408 13 K N 0.536 120.897 120.400 -0.064 0.000 2.057 13 K HA -0.200 4.114 4.320 -0.010 0.000 0.206 13 K C 2.120 178.680 176.600 -0.068 0.000 1.050 13 K CA 1.442 57.700 56.287 -0.048 0.000 0.935 13 K CB -0.120 32.366 32.500 -0.022 0.000 0.715 13 K HN 0.165 nan 8.250 nan 0.000 0.439 14 R N -0.238 120.198 120.500 -0.107 0.000 2.120 14 R HA -0.149 4.186 4.340 -0.010 0.000 0.234 14 R C 1.180 177.339 176.300 -0.235 0.000 1.123 14 R CA 1.838 57.830 56.100 -0.180 0.000 0.975 14 R CB -0.205 29.947 30.300 -0.246 0.000 0.866 14 R HN 0.416 nan 8.270 nan 0.000 0.446 15 H N -1.390 117.617 119.070 -0.104 0.000 2.547 15 H HA 0.197 4.746 4.556 -0.012 0.000 0.266 15 H C 0.802 176.039 175.328 -0.153 0.000 0.988 15 H CA 0.563 56.532 56.048 -0.132 0.000 1.147 15 H CB 0.739 30.396 29.762 -0.174 0.000 1.365 15 H HN 0.563 nan 8.280 nan 0.000 0.589 16 G N 0.788 109.564 108.800 -0.040 0.000 2.147 16 G HA2 -0.295 3.659 3.960 -0.010 0.000 0.244 16 G HA3 -0.295 3.659 3.960 -0.010 0.000 0.244 16 G C 0.882 175.737 174.900 -0.075 0.000 1.005 16 G CA 0.481 45.564 45.100 -0.028 0.000 0.713 16 G HN 0.380 nan 8.290 nan 0.000 0.515 17 L N 1.369 122.462 121.223 -0.217 0.000 2.341 17 L HA 0.245 4.579 4.340 -0.010 0.000 0.214 17 L C 1.438 178.173 176.870 -0.224 0.000 1.115 17 L CA 1.139 55.697 54.840 -0.471 0.000 0.820 17 L CB -0.178 41.379 42.059 -0.835 0.000 0.944 17 L HN 0.467 nan 8.230 nan 0.000 0.452 18 D N -0.034 120.344 120.400 -0.037 0.000 2.434 18 D HA -0.092 4.542 4.640 -0.010 0.000 0.252 18 D C -0.006 176.403 176.300 0.183 0.000 1.185 18 D CA 0.255 54.328 54.000 0.122 0.000 0.886 18 D CB 0.201 41.051 40.800 0.084 0.000 1.148 18 D HN 0.254 nan 8.370 nan 0.000 0.483 19 N N 0.294 119.160 118.700 0.276 0.000 2.863 19 N HA -0.269 4.465 4.740 -0.010 0.000 0.245 19 N C -0.467 175.186 175.510 0.239 0.000 1.001 19 N CA 0.460 53.641 53.050 0.219 0.000 0.901 19 N CB -2.192 36.363 38.487 0.112 0.000 1.124 19 N HN 0.683 nan 8.380 nan 0.000 0.582 20 Y N 2.818 123.255 120.300 0.229 0.000 2.569 20 Y HA 0.054 4.599 4.550 -0.009 0.000 0.332 20 Y C 1.345 177.440 175.900 0.324 0.000 1.120 20 Y CA 0.473 58.687 58.100 0.191 0.000 1.416 20 Y CB 0.421 38.910 38.460 0.050 0.000 1.210 20 Y HN 0.036 nan 8.280 nan 0.000 0.528 21 R N 3.870 124.250 120.500 -0.201 0.000 3.758 21 R HA -0.219 4.115 4.340 -0.010 0.000 0.299 21 R C 0.972 177.293 176.300 0.035 0.000 1.182 21 R CA 1.000 57.099 56.100 -0.001 0.000 0.809 21 R CB -2.154 28.279 30.300 0.222 0.000 1.249 21 R HN 1.404 nan 8.270 nan 0.000 0.497 22 G N -1.313 107.476 108.800 -0.018 0.000 2.176 22 G HA2 -0.364 3.590 3.960 -0.010 0.000 0.253 22 G HA3 -0.364 3.590 3.960 -0.010 0.000 0.253 22 G C -0.230 174.534 174.900 -0.227 0.000 0.979 22 G CA 0.460 45.474 45.100 -0.143 0.000 0.641 22 G HN 0.367 nan 8.290 nan 0.000 0.530 23 Y N 2.480 122.846 120.300 0.110 0.000 2.404 23 Y HA 0.524 5.068 4.550 -0.010 0.000 0.344 23 Y C 1.263 177.270 175.900 0.179 0.000 0.970 23 Y CA -0.260 57.859 58.100 0.032 0.000 1.180 23 Y CB 1.058 39.370 38.460 -0.247 0.000 1.138 23 Y HN 0.381 nan 8.280 nan 0.000 0.510 24 S N 2.374 118.199 115.700 0.209 0.000 2.576 24 S HA -0.038 4.426 4.470 -0.010 0.000 0.272 24 S C 1.212 175.999 174.600 0.312 0.000 1.352 24 S CA -0.724 57.610 58.200 0.224 0.000 1.021 24 S CB 0.721 64.012 63.200 0.152 0.000 0.887 24 S HN 0.757 nan 8.310 nan 0.000 0.542 25 L N 2.698 124.097 121.223 0.293 0.000 2.043 25 L HA 0.044 4.378 4.340 -0.010 0.000 0.212 25 L C 2.447 179.482 176.870 0.274 0.000 1.075 25 L CA 2.530 57.554 54.840 0.305 0.000 0.752 25 L CB -1.569 40.597 42.059 0.180 0.000 0.891 25 L HN 1.003 nan 8.230 nan 0.000 0.432 26 G N -0.986 107.955 108.800 0.235 0.000 2.432 26 G HA2 -0.301 3.653 3.960 -0.010 0.000 0.219 26 G HA3 -0.301 3.653 3.960 -0.010 0.000 0.219 26 G C 1.480 176.514 174.900 0.224 0.000 1.135 26 G CA 0.771 46.033 45.100 0.270 0.000 0.767 26 G HN 0.495 nan 8.290 nan 0.000 0.550 27 N N 0.262 119.061 118.700 0.166 0.000 2.104 27 N HA -0.136 4.599 4.740 -0.010 0.000 0.190 27 N C 1.978 177.400 175.510 -0.146 0.000 1.024 27 N CA 1.343 54.439 53.050 0.076 0.000 0.853 27 N CB -0.286 38.187 38.487 -0.022 0.000 1.008 27 N HN 0.606 nan 8.380 nan 0.000 0.424 28 W N 1.096 122.364 121.300 -0.054 0.000 2.409 28 W HA -0.026 4.628 4.660 -0.010 0.000 0.299 28 W C 2.396 178.808 176.519 -0.180 0.000 1.203 28 W CA 0.034 57.256 57.345 -0.205 0.000 1.298 28 W CB -0.716 28.622 29.460 -0.202 0.000 1.127 28 W HN -0.199 nan 8.180 nan 0.000 0.528 29 V N -0.290 119.694 119.914 0.116 0.000 2.343 29 V HA -0.349 3.765 4.120 -0.010 0.000 0.247 29 V C 2.172 178.165 176.094 -0.169 0.000 1.051 29 V CA 1.776 64.104 62.300 0.047 0.000 1.036 29 V CB -1.264 30.645 31.823 0.143 0.000 0.654 29 V HN 0.439 nan 8.190 nan 0.000 0.451 30 c N 0.356 118.727 118.600 -0.380 0.000 2.429 30 c HA -0.084 4.480 4.570 -0.010 0.000 0.277 30 c C 3.097 176.954 174.090 -0.389 0.000 1.262 30 c CA 0.787 56.595 56.329 -0.867 0.000 1.733 30 c CB -1.238 40.966 42.510 -0.510 0.000 2.010 30 c HN 0.586 nan 8.230 nan 0.000 0.483 31 A N 0.584 123.320 122.820 -0.140 0.000 1.883 31 A HA 0.021 4.335 4.320 -0.010 0.000 0.217 31 A C 2.512 180.009 177.584 -0.145 0.000 1.186 31 A CA 2.497 54.475 52.037 -0.099 0.000 0.624 31 A CB -1.314 17.508 19.000 -0.297 0.000 0.822 31 A HN 0.890 nan 8.150 nan 0.000 0.444 32 A N -0.226 122.511 122.820 -0.137 0.000 1.933 32 A HA -0.176 4.139 4.320 -0.010 0.000 0.218 32 A C 2.054 179.539 177.584 -0.166 0.000 1.175 32 A CA 2.476 54.480 52.037 -0.054 0.000 0.628 32 A CB -0.439 18.604 19.000 0.070 0.000 0.814 32 A HN 0.517 nan 8.150 nan 0.000 0.444 33 K N -0.561 119.553 120.400 -0.476 0.000 2.009 33 K HA -0.128 4.186 4.320 -0.010 0.000 0.210 33 K C 1.263 177.379 176.600 -0.806 0.000 1.049 33 K CA 2.000 57.608 56.287 -1.132 0.000 0.929 33 K CB -0.619 30.860 32.500 -1.701 0.000 0.714 33 K HN 0.366 nan 8.250 nan 0.000 0.440 34 F N 1.064 120.820 119.950 -0.325 0.000 2.615 34 F HA 0.140 4.663 4.527 -0.008 0.000 0.297 34 F C 2.028 177.772 175.800 -0.094 0.000 1.124 34 F CA 0.491 58.381 58.000 -0.184 0.000 1.451 34 F CB -0.001 38.910 39.000 -0.149 0.000 1.103 34 F HN 0.086 nan 8.300 nan 0.000 0.569 35 E N -0.333 119.898 120.200 0.052 0.000 2.122 35 E HA -0.054 4.290 4.350 -0.010 0.000 0.190 35 E C 1.939 178.563 176.600 0.039 0.000 0.977 35 E CA 1.565 58.013 56.400 0.081 0.000 0.820 35 E CB -0.189 29.576 29.700 0.109 0.000 0.770 35 E HN 0.407 nan 8.360 nan 0.000 0.462 36 S N -0.916 114.774 115.700 -0.017 0.000 2.744 36 S HA 0.085 4.549 4.470 -0.010 0.000 0.265 36 S C 0.505 175.076 174.600 -0.047 0.000 1.065 36 S CA 0.109 58.308 58.200 -0.001 0.000 1.191 36 S CB 0.236 63.464 63.200 0.047 0.000 1.150 36 S HN 0.037 nan 8.310 nan 0.000 0.646 37 N N 1.234 119.821 118.700 -0.188 0.000 2.725 37 N HA -0.216 4.518 4.740 -0.010 0.000 0.249 37 N C -0.491 174.917 175.510 -0.169 0.000 1.103 37 N CA 0.951 53.807 53.050 -0.324 0.000 0.707 37 N CB -2.247 36.142 38.487 -0.164 0.000 1.043 37 N HN 0.588 nan 8.380 nan 0.000 0.553 38 F N -3.917 116.013 119.950 -0.034 0.000 2.953 38 F HA -0.261 4.259 4.527 -0.012 0.000 0.292 38 F C 0.743 176.608 175.800 0.109 0.000 0.747 38 F CA 0.646 58.659 58.000 0.021 0.000 1.222 38 F CB -2.166 36.873 39.000 0.065 0.000 1.457 38 F HN 0.399 nan 8.300 nan 0.000 0.383 39 N N 0.897 119.731 118.700 0.223 0.000 2.457 39 N HA 0.318 5.052 4.740 -0.010 0.000 0.250 39 N C 1.161 176.769 175.510 0.163 0.000 0.982 39 N CA 0.568 53.727 53.050 0.181 0.000 0.941 39 N CB 1.204 39.755 38.487 0.108 0.000 1.120 39 N HN 0.204 nan 8.380 nan 0.000 0.505 40 T N 0.815 115.488 114.554 0.198 0.000 2.929 40 T HA -0.142 4.202 4.350 -0.010 0.000 0.271 40 T C 0.975 175.751 174.700 0.127 0.000 1.085 40 T CA 1.227 63.425 62.100 0.165 0.000 1.125 40 T CB -0.112 68.874 68.868 0.197 0.000 0.874 40 T HN 0.586 nan 8.240 nan 0.000 0.494 41 Q N 0.842 120.708 119.800 0.110 0.000 2.403 41 Q HA 0.446 4.780 4.340 -0.010 0.000 0.203 41 Q C 0.843 176.891 176.000 0.080 0.000 0.932 41 Q CA -0.152 55.707 55.803 0.094 0.000 0.945 41 Q CB 0.074 28.857 28.738 0.075 0.000 1.045 41 Q HN 0.712 nan 8.270 nan 0.000 0.511 42 A N 1.865 124.730 122.820 0.074 0.000 2.511 42 A HA 0.239 4.553 4.320 -0.010 0.000 0.242 42 A C 0.414 178.003 177.584 0.009 0.000 1.069 42 A CA 0.363 52.425 52.037 0.042 0.000 0.763 42 A CB 0.095 19.122 19.000 0.044 0.000 1.001 42 A HN 0.233 nan 8.150 nan 0.000 0.498 43 T N 0.353 114.879 114.554 -0.046 0.000 2.912 43 T HA 0.696 5.040 4.350 -0.010 0.000 0.299 43 T C -0.881 173.734 174.700 -0.143 0.000 1.052 43 T CA -0.957 61.041 62.100 -0.171 0.000 0.996 43 T CB 1.353 70.099 68.868 -0.203 0.000 1.070 43 T HN 0.635 nan 8.240 nan 0.000 0.465 44 N N 0.310 118.896 118.700 -0.189 0.000 2.369 44 N HA 0.545 5.280 4.740 -0.010 0.000 0.287 44 N C -1.313 174.123 175.510 -0.124 0.000 1.067 44 N CA -0.901 52.082 53.050 -0.111 0.000 0.888 44 N CB 2.161 40.615 38.487 -0.054 0.000 1.616 44 N HN 0.597 nan 8.380 nan 0.000 0.482 45 R N 1.272 121.722 120.500 -0.084 0.000 2.390 45 R HA 0.329 4.663 4.340 -0.010 0.000 0.291 45 R C -0.698 175.579 176.300 -0.037 0.000 1.070 45 R CA -0.066 55.995 56.100 -0.064 0.000 1.014 45 R CB 0.124 30.398 30.300 -0.044 0.000 1.007 45 R HN 0.613 nan 8.270 nan 0.000 0.466 46 N N -0.054 118.628 118.700 -0.030 0.000 2.476 46 N HA 0.114 4.848 4.740 -0.010 0.000 0.275 46 N C 0.715 176.216 175.510 -0.015 0.000 1.190 46 N CA -0.048 52.993 53.050 -0.014 0.000 0.977 46 N CB 1.214 39.697 38.487 -0.007 0.000 1.200 46 N HN 0.765 nan 8.380 nan 0.000 0.515 47 T N -2.156 112.393 114.554 -0.008 0.000 2.699 47 T HA -0.247 4.097 4.350 -0.010 0.000 0.268 47 T C 1.157 175.847 174.700 -0.016 0.000 1.036 47 T CA 1.687 63.782 62.100 -0.009 0.000 1.147 47 T CB -0.435 68.432 68.868 -0.002 0.000 0.862 47 T HN 0.716 nan 8.240 nan 0.000 0.446 48 D N 1.167 121.553 120.400 -0.022 0.000 2.363 48 D HA 0.209 4.843 4.640 -0.010 0.000 0.226 48 D C 1.686 177.958 176.300 -0.046 0.000 1.020 48 D CA 0.731 54.709 54.000 -0.036 0.000 0.892 48 D CB -0.813 39.958 40.800 -0.048 0.000 0.900 48 D HN 0.728 nan 8.370 nan 0.000 0.531 49 G N 0.028 108.806 108.800 -0.037 0.000 2.195 49 G HA2 -0.300 3.654 3.960 -0.010 0.000 0.246 49 G HA3 -0.300 3.654 3.960 -0.010 0.000 0.246 49 G C 0.494 175.373 174.900 -0.035 0.000 0.984 49 G CA 0.486 45.565 45.100 -0.034 0.000 0.633 49 G HN 0.831 nan 8.290 nan 0.000 0.525 50 S N -0.446 115.224 115.700 -0.049 0.000 2.617 50 S HA 0.714 5.178 4.470 -0.010 0.000 0.259 50 S C 0.079 174.672 174.600 -0.013 0.000 1.301 50 S CA 0.815 58.994 58.200 -0.035 0.000 0.984 50 S CB 1.868 65.023 63.200 -0.075 0.000 0.954 50 S HN 0.765 nan 8.310 nan 0.000 0.572 51 T N 1.067 115.635 114.554 0.025 0.000 2.909 51 T HA 0.479 4.823 4.350 -0.010 0.000 0.299 51 T C -1.671 172.961 174.700 -0.114 0.000 1.073 51 T CA -0.759 61.278 62.100 -0.105 0.000 0.999 51 T CB 1.487 70.232 68.868 -0.206 0.000 1.098 51 T HN 0.649 nan 8.240 nan 0.000 0.477 52 D N 1.311 121.575 120.400 -0.227 0.000 2.168 52 D HA 0.445 5.079 4.640 -0.010 0.000 0.246 52 D C -1.015 175.103 176.300 -0.303 0.000 1.050 52 D CA -0.115 53.833 54.000 -0.087 0.000 0.857 52 D CB 1.452 42.257 40.800 0.008 0.000 1.169 52 D HN 0.420 nan 8.370 nan 0.000 0.453 53 Y N 0.048 120.403 120.300 0.092 0.000 2.425 53 Y HA 0.508 5.051 4.550 -0.012 0.000 0.344 53 Y C 1.035 176.984 175.900 0.082 0.000 0.969 53 Y CA -0.351 57.795 58.100 0.078 0.000 1.052 53 Y CB 2.256 40.758 38.460 0.069 0.000 1.215 53 Y HN 0.675 nan 8.280 nan 0.000 0.451 54 G N 1.764 110.682 108.800 0.196 0.000 2.698 54 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.225 54 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.225 54 G C 0.479 175.445 174.900 0.112 0.000 1.345 54 G CA -0.170 45.019 45.100 0.148 0.000 0.871 54 G HN 0.807 nan 8.290 nan 0.000 0.540 55 I N -0.192 120.425 120.570 0.079 0.000 2.454 55 I HA 0.034 4.198 4.170 -0.010 0.000 0.254 55 I C 1.904 178.048 176.117 0.044 0.000 1.156 55 I CA 1.330 62.661 61.300 0.052 0.000 1.433 55 I CB -0.111 37.880 38.000 -0.014 0.000 1.082 55 I HN 0.349 nan 8.210 nan 0.000 0.432 56 L N 0.172 121.441 121.223 0.076 0.000 3.014 56 L HA 0.196 4.530 4.340 -0.010 0.000 0.263 56 L C -0.006 177.066 176.870 0.337 0.000 1.207 56 L CA -0.166 54.753 54.840 0.132 0.000 1.017 56 L CB 0.330 42.432 42.059 0.072 0.000 1.360 56 L HN 0.151 nan 8.230 nan 0.000 0.560 57 Q N 1.132 121.071 119.800 0.232 0.000 2.443 57 Q HA -0.183 4.151 4.340 -0.010 0.000 0.337 57 Q C -0.157 175.998 176.000 0.258 0.000 1.401 57 Q CA 0.978 56.913 55.803 0.219 0.000 0.943 57 Q CB -1.599 27.254 28.738 0.192 0.000 1.177 57 Q HN 0.508 nan 8.270 nan 0.000 0.394 58 I N 1.194 121.924 120.570 0.267 0.000 2.496 58 I HA 0.043 4.207 4.170 -0.010 0.000 0.285 58 I C 1.090 177.408 176.117 0.334 0.000 1.080 58 I CA -0.149 61.297 61.300 0.243 0.000 1.404 58 I CB 0.546 38.661 38.000 0.190 0.000 1.403 58 I HN 0.092 nan 8.210 nan 0.000 0.539 59 N N 3.909 122.840 118.700 0.386 0.000 2.455 59 N HA 0.051 4.785 4.740 -0.010 0.000 0.280 59 N C 0.916 176.624 175.510 0.330 0.000 1.055 59 N CA -0.177 53.078 53.050 0.342 0.000 0.961 59 N CB 1.392 40.065 38.487 0.309 0.000 1.121 59 N HN 0.615 nan 8.380 nan 0.000 0.476 60 S N 3.090 118.936 115.700 0.244 0.000 2.507 60 S HA -0.111 4.353 4.470 -0.010 0.000 0.235 60 S C 1.718 176.264 174.600 -0.089 0.000 0.988 60 S CA 0.355 58.627 58.200 0.121 0.000 0.944 60 S CB -0.013 63.301 63.200 0.190 0.000 0.762 60 S HN 0.601 nan 8.310 nan 0.000 0.526 61 R N 0.606 120.975 120.500 -0.220 0.000 2.105 61 R HA -0.013 4.321 4.340 -0.010 0.000 0.239 61 R C 1.067 176.812 176.300 -0.924 0.000 1.135 61 R CA 1.932 57.647 56.100 -0.641 0.000 0.967 61 R CB -0.558 29.249 30.300 -0.822 0.000 0.861 61 R HN 0.701 nan 8.270 nan 0.000 0.442 62 W N -3.793 117.309 121.300 -0.330 0.000 3.097 62 W HA 0.265 4.919 4.660 -0.011 0.000 0.245 62 W C 1.218 177.314 176.519 -0.705 0.000 1.120 62 W CA -0.638 56.280 57.345 -0.711 0.000 1.468 62 W CB -0.171 28.468 29.460 -1.368 0.000 0.851 62 W HN -0.030 nan 8.180 nan 0.000 0.692 63 W N 0.067 121.468 121.300 0.167 0.000 2.901 63 W HA 0.299 4.953 4.660 -0.010 0.000 0.281 63 W C 0.615 177.159 176.519 0.043 0.000 1.167 63 W CA -0.101 57.311 57.345 0.111 0.000 1.506 63 W CB 0.203 29.723 29.460 0.100 0.000 0.985 63 W HN -0.294 nan 8.180 nan 0.000 0.590 64 c N -0.961 117.744 118.600 0.175 0.000 3.241 64 c HA 0.641 5.205 4.570 -0.010 0.000 0.312 64 c C -0.751 173.327 174.090 -0.019 0.000 1.350 64 c CA -1.339 55.025 56.329 0.058 0.000 1.415 64 c CB 1.003 43.518 42.510 0.009 0.000 1.770 64 c HN 0.140 nan 8.230 nan 0.000 0.466 65 N N 0.872 119.539 118.700 -0.056 0.000 2.425 65 N HA 0.484 5.218 4.740 -0.010 0.000 0.268 65 N C 0.108 175.552 175.510 -0.110 0.000 0.991 65 N CA -0.054 52.956 53.050 -0.068 0.000 0.931 65 N CB 1.009 39.466 38.487 -0.049 0.000 1.130 65 N HN 0.848 nan 8.380 nan 0.000 0.493 66 D N 2.188 122.536 120.400 -0.086 0.000 2.469 66 D HA 0.197 4.831 4.640 -0.010 0.000 0.213 66 D C 1.122 177.410 176.300 -0.019 0.000 1.135 66 D CA 0.158 54.115 54.000 -0.072 0.000 0.834 66 D CB -0.311 40.488 40.800 -0.002 0.000 1.009 66 D HN 0.676 nan 8.370 nan 0.000 0.507 67 G N 2.029 110.814 108.800 -0.025 0.000 2.189 67 G HA2 -0.389 3.565 3.960 -0.010 0.000 0.267 67 G HA3 -0.389 3.565 3.960 -0.010 0.000 0.267 67 G C 0.863 175.757 174.900 -0.009 0.000 0.975 67 G CA 0.564 45.655 45.100 -0.016 0.000 0.644 67 G HN 0.674 nan 8.290 nan 0.000 0.537 68 R N -1.219 119.279 120.500 -0.002 0.000 2.582 68 R HA 0.403 4.737 4.340 -0.010 0.000 0.453 68 R C -0.342 175.951 176.300 -0.012 0.000 0.969 68 R CA 0.246 56.345 56.100 -0.001 0.000 1.113 68 R CB -0.109 30.200 30.300 0.016 0.000 1.507 68 R HN 0.136 nan 8.270 nan 0.000 0.587 69 T N 3.109 117.645 114.554 -0.030 0.000 3.331 69 T HA 0.327 4.671 4.350 -0.010 0.000 0.381 69 T C -2.623 172.026 174.700 -0.084 0.000 1.656 69 T CA -1.490 60.574 62.100 -0.060 0.000 1.453 69 T CB 1.281 70.107 68.868 -0.070 0.000 1.066 69 T HN 0.065 nan 8.240 nan 0.000 0.655 70 P HA 0.246 nan 4.420 nan 0.000 0.264 70 P C 1.142 178.385 177.300 -0.095 0.000 1.193 70 P CA 0.839 63.897 63.100 -0.069 0.000 0.763 70 P CB 0.354 32.023 31.700 -0.052 0.000 0.810 71 G N 1.756 110.501 108.800 -0.092 0.000 2.159 71 G HA2 -0.239 3.716 3.960 -0.010 0.000 0.256 71 G HA3 -0.239 3.716 3.960 -0.010 0.000 0.256 71 G C 0.397 175.199 174.900 -0.163 0.000 0.977 71 G CA 0.342 45.378 45.100 -0.107 0.000 0.652 71 G HN 0.833 nan 8.290 nan 0.000 0.531 72 S N -0.300 115.288 115.700 -0.187 0.000 2.655 72 S HA 0.840 5.304 4.470 -0.010 0.000 0.265 72 S C 0.629 175.108 174.600 -0.201 0.000 1.240 72 S CA -0.569 57.463 58.200 -0.280 0.000 0.986 72 S CB 1.758 64.797 63.200 -0.268 0.000 0.985 72 S HN 0.472 nan 8.310 nan 0.000 0.562 73 R N 0.535 120.900 120.500 -0.225 0.000 2.797 73 R HA 0.486 4.820 4.340 -0.010 0.000 0.251 73 R C -0.633 175.610 176.300 -0.095 0.000 1.107 73 R CA -0.815 55.218 56.100 -0.112 0.000 1.084 73 R CB -0.117 30.158 30.300 -0.042 0.000 1.205 73 R HN 0.801 nan 8.270 nan 0.000 0.515 74 N N 0.859 119.532 118.700 -0.045 0.000 2.703 74 N HA 0.169 4.903 4.740 -0.010 0.000 0.283 74 N C 0.145 175.681 175.510 0.043 0.000 1.851 74 N CA -0.001 53.050 53.050 0.001 0.000 0.826 74 N CB 0.034 38.518 38.487 -0.005 0.000 1.239 74 N HN 0.505 nan 8.380 nan 0.000 0.495 75 L N -0.722 120.534 121.223 0.056 0.000 2.291 75 L HA 0.015 4.349 4.340 -0.010 0.000 0.214 75 L C 1.377 178.380 176.870 0.222 0.000 1.120 75 L CA 0.724 55.630 54.840 0.111 0.000 0.799 75 L CB -0.062 42.007 42.059 0.017 0.000 0.925 75 L HN 0.432 nan 8.230 nan 0.000 0.446 76 c N -0.340 118.425 118.600 0.276 0.000 2.626 76 c HA 0.131 4.695 4.570 -0.010 0.000 0.266 76 c C 1.282 175.431 174.090 0.098 0.000 1.317 76 c CA -0.461 55.982 56.329 0.190 0.000 1.716 76 c CB -1.628 40.995 42.510 0.189 0.000 1.819 76 c HN 0.719 nan 8.230 nan 0.000 0.578 77 N N 1.068 119.816 118.700 0.080 0.000 2.727 77 N HA -0.192 4.542 4.740 -0.010 0.000 0.251 77 N C -0.636 174.887 175.510 0.023 0.000 1.040 77 N CA 1.064 54.139 53.050 0.040 0.000 0.712 77 N CB -1.327 37.181 38.487 0.034 0.000 0.912 77 N HN 0.766 nan 8.380 nan 0.000 0.545 78 I N -3.790 116.790 120.570 0.017 0.000 2.913 78 I HA 0.702 4.866 4.170 -0.010 0.000 0.302 78 I C -2.656 173.442 176.117 -0.032 0.000 1.246 78 I CA -2.302 58.994 61.300 -0.006 0.000 1.010 78 I CB 2.591 40.589 38.000 -0.004 0.000 1.259 78 I HN -0.215 nan 8.210 nan 0.000 0.434 79 P HA 0.143 nan 4.420 nan 0.000 0.271 79 P C 0.511 177.721 177.300 -0.151 0.000 1.216 79 P CA -0.162 62.884 63.100 -0.091 0.000 0.776 79 P CB 1.146 32.804 31.700 -0.071 0.000 0.881 80 c N 1.625 120.055 118.600 -0.283 0.000 2.411 80 c HA -0.131 4.433 4.570 -0.010 0.000 0.279 80 c C 2.933 176.769 174.090 -0.422 0.000 1.288 80 c CA 1.744 57.745 56.329 -0.547 0.000 1.764 80 c CB -1.895 39.860 42.510 -1.258 0.000 1.974 80 c HN 0.719 nan 8.230 nan 0.000 0.498 81 S N 1.917 117.465 115.700 -0.253 0.000 2.419 81 S HA -0.110 4.354 4.470 -0.010 0.000 0.233 81 S C 1.903 176.479 174.600 -0.041 0.000 1.016 81 S CA 1.315 59.462 58.200 -0.089 0.000 0.974 81 S CB -0.493 62.680 63.200 -0.044 0.000 0.786 81 S HN 0.646 nan 8.310 nan 0.000 0.492 82 A N 1.704 124.490 122.820 -0.056 0.000 2.070 82 A HA 0.183 4.497 4.320 -0.010 0.000 0.220 82 A C 2.088 179.667 177.584 -0.009 0.000 1.159 82 A CA 1.117 53.138 52.037 -0.026 0.000 0.656 82 A CB -0.749 18.232 19.000 -0.032 0.000 0.800 82 A HN 0.608 nan 8.150 nan 0.000 0.453 83 L N -0.868 120.352 121.223 -0.005 0.000 2.599 83 L HA 0.098 4.432 4.340 -0.010 0.000 0.230 83 L C 1.328 178.248 176.870 0.083 0.000 1.141 83 L CA 0.127 54.990 54.840 0.039 0.000 0.877 83 L CB -0.143 41.958 42.059 0.069 0.000 1.009 83 L HN 0.343 nan 8.230 nan 0.000 0.447 84 L N -1.859 119.413 121.223 0.082 0.000 2.693 84 L HA 0.169 4.503 4.340 -0.010 0.000 0.235 84 L C 1.324 178.244 176.870 0.083 0.000 1.127 84 L CA -0.151 54.751 54.840 0.103 0.000 0.914 84 L CB 0.263 42.394 42.059 0.119 0.000 1.193 84 L HN 0.074 nan 8.230 nan 0.000 0.502 85 S N 0.159 115.897 115.700 0.063 0.000 2.576 85 S HA -0.024 4.440 4.470 -0.010 0.000 0.272 85 S C 1.592 176.247 174.600 0.091 0.000 1.352 85 S CA 0.263 58.498 58.200 0.059 0.000 1.021 85 S CB 1.054 64.276 63.200 0.038 0.000 0.887 85 S HN 0.405 nan 8.310 nan 0.000 0.542 86 S N 1.629 117.376 115.700 0.079 0.000 2.447 86 S HA -0.079 4.385 4.470 -0.010 0.000 0.233 86 S C 0.497 175.196 174.600 0.164 0.000 1.006 86 S CA 0.669 58.929 58.200 0.099 0.000 0.957 86 S CB -0.351 62.859 63.200 0.016 0.000 0.773 86 S HN 0.800 nan 8.310 nan 0.000 0.507 87 D N 1.896 122.365 120.400 0.115 0.000 2.295 87 D HA 0.178 4.812 4.640 -0.010 0.000 0.248 87 D C 0.955 177.291 176.300 0.060 0.000 1.154 87 D CA -0.669 53.399 54.000 0.114 0.000 0.857 87 D CB 0.901 41.742 40.800 0.067 0.000 1.117 87 D HN 0.465 nan 8.370 nan 0.000 0.468 88 I N 0.952 121.538 120.570 0.027 0.000 3.735 88 I HA 0.029 4.193 4.170 -0.010 0.000 0.310 88 I C 1.110 177.032 176.117 -0.324 0.000 1.270 88 I CA -0.296 60.923 61.300 -0.134 0.000 1.207 88 I CB -0.104 37.766 38.000 -0.216 0.000 1.013 88 I HN 0.090 nan 8.210 nan 0.000 0.452 89 T N 1.918 116.254 114.554 -0.364 0.000 2.635 89 T HA -0.214 4.130 4.350 -0.010 0.000 0.267 89 T C 2.158 176.675 174.700 -0.304 0.000 1.040 89 T CA 2.166 63.966 62.100 -0.501 0.000 1.156 89 T CB -0.258 68.482 68.868 -0.213 0.000 0.863 89 T HN 0.646 nan 8.240 nan 0.000 0.430 90 A N 1.095 123.812 122.820 -0.172 0.000 1.902 90 A HA -0.084 4.230 4.320 -0.010 0.000 0.217 90 A C 2.641 180.148 177.584 -0.127 0.000 1.181 90 A CA 1.959 53.925 52.037 -0.118 0.000 0.623 90 A CB -0.875 18.087 19.000 -0.064 0.000 0.818 90 A HN 0.433 nan 8.150 nan 0.000 0.443 91 S N -0.550 115.070 115.700 -0.133 0.000 2.368 91 S HA -0.123 4.341 4.470 -0.010 0.000 0.225 91 S C 1.914 176.397 174.600 -0.195 0.000 1.030 91 S CA 1.435 59.566 58.200 -0.115 0.000 0.999 91 S CB -0.405 62.741 63.200 -0.091 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 2.835 122.570 119.914 -0.299 0.000 2.307 92 V HA -0.157 3.957 4.120 -0.010 0.000 0.245 92 V C 2.150 178.021 176.094 -0.371 0.000 1.045 92 V CA 1.543 63.605 62.300 -0.398 0.000 1.024 92 V CB -0.769 30.767 31.823 -0.478 0.000 0.651 92 V HN 0.411 nan 8.190 nan 0.000 0.449 93 N N -0.545 117.980 118.700 -0.291 0.000 2.120 93 N HA -0.186 4.548 4.740 -0.010 0.000 0.188 93 N C 1.861 177.257 175.510 -0.191 0.000 1.024 93 N CA 1.796 54.708 53.050 -0.229 0.000 0.852 93 N CB -0.865 37.530 38.487 -0.153 0.000 1.003 93 N HN 0.548 nan 8.380 nan 0.000 0.424 94 c N 0.903 119.411 118.600 -0.153 0.000 2.446 94 c HA 0.136 4.700 4.570 -0.010 0.000 0.277 94 c C 2.757 176.723 174.090 -0.207 0.000 1.275 94 c CA 0.947 57.197 56.329 -0.132 0.000 1.727 94 c CB -1.233 41.237 42.510 -0.067 0.000 2.010 94 c HN 0.471 nan 8.230 nan 0.000 0.486 95 A N 0.289 123.011 122.820 -0.164 0.000 1.940 95 A HA -0.201 4.113 4.320 -0.010 0.000 0.219 95 A C 2.180 179.704 177.584 -0.101 0.000 1.176 95 A CA 1.874 53.892 52.037 -0.031 0.000 0.631 95 A CB -0.578 18.373 19.000 -0.082 0.000 0.814 95 A HN 0.764 nan 8.150 nan 0.000 0.446 96 K N -0.423 119.779 120.400 -0.331 0.000 2.063 96 K HA -0.181 4.133 4.320 -0.010 0.000 0.208 96 K C 2.210 178.766 176.600 -0.074 0.000 1.048 96 K CA 1.720 57.761 56.287 -0.410 0.000 0.928 96 K CB -0.143 31.928 32.500 -0.715 0.000 0.713 96 K HN 0.524 nan 8.250 nan 0.000 0.442 97 K N 1.228 121.562 120.400 -0.110 0.000 2.025 97 K HA -0.109 4.205 4.320 -0.010 0.000 0.207 97 K C 2.043 178.548 176.600 -0.158 0.000 1.049 97 K CA 1.213 57.468 56.287 -0.055 0.000 0.933 97 K CB -0.060 32.432 32.500 -0.013 0.000 0.714 97 K HN 0.028 nan 8.250 nan 0.000 0.438 98 I N 0.507 120.797 120.570 -0.466 0.000 2.163 98 I HA -0.262 3.902 4.170 -0.010 0.000 0.243 98 I C 2.277 178.257 176.117 -0.228 0.000 1.085 98 I CA 0.973 61.851 61.300 -0.704 0.000 1.347 98 I CB -0.239 37.126 38.000 -1.058 0.000 1.044 98 I HN 0.065 nan 8.210 nan 0.000 0.408 99 V N -0.135 119.806 119.914 0.044 0.000 3.141 99 V HA -0.150 3.964 4.120 -0.010 0.000 0.265 99 V C 1.979 178.170 176.094 0.163 0.000 1.126 99 V CA 1.796 64.204 62.300 0.180 0.000 1.141 99 V CB -0.113 31.960 31.823 0.417 0.000 0.743 99 V HN 0.364 nan 8.190 nan 0.000 0.492 100 S N -0.556 115.232 115.700 0.147 0.000 2.575 100 S HA -0.008 4.456 4.470 -0.010 0.000 0.215 100 S C 1.330 175.983 174.600 0.088 0.000 0.966 100 S CA 0.609 58.890 58.200 0.135 0.000 0.911 100 S CB -0.008 63.288 63.200 0.160 0.000 0.780 100 S HN 0.757 nan 8.310 nan 0.000 0.514 101 D N 0.824 121.263 120.400 0.066 0.000 2.347 101 D HA 0.131 4.765 4.640 -0.010 0.000 0.215 101 D C 1.464 177.783 176.300 0.031 0.000 0.976 101 D CA 1.092 55.134 54.000 0.069 0.000 0.884 101 D CB -0.001 40.864 40.800 0.109 0.000 0.915 101 D HN 0.422 nan 8.370 nan 0.000 0.526 102 G N -0.264 108.556 108.800 0.033 0.000 2.797 102 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.195 102 G HA3 -0.215 3.739 3.960 -0.010 0.000 0.195 102 G C 0.930 175.850 174.900 0.033 0.000 1.026 102 G CA -0.068 45.048 45.100 0.027 0.000 0.759 102 G HN 0.177 nan 8.290 nan 0.000 0.475 103 N N 1.745 120.457 118.700 0.020 0.000 2.230 103 N HA 0.416 5.150 4.740 -0.010 0.000 0.202 103 N C 1.527 177.063 175.510 0.044 0.000 1.119 103 N CA 1.521 54.591 53.050 0.032 0.000 0.851 103 N CB 0.586 39.079 38.487 0.010 0.000 0.990 103 N HN 1.263 nan 8.380 nan 0.000 0.497 104 G N 1.679 110.507 108.800 0.047 0.000 2.582 104 G HA2 -0.359 3.595 3.960 -0.010 0.000 0.288 104 G HA3 -0.359 3.595 3.960 -0.010 0.000 0.288 104 G C 0.844 175.619 174.900 -0.210 0.000 1.247 104 G CA 0.405 45.520 45.100 0.025 0.000 0.972 104 G HN 0.263 nan 8.290 nan 0.000 0.557 105 M N 1.638 120.818 119.600 -0.701 0.000 2.659 105 M HA 0.031 4.505 4.480 -0.010 0.000 0.243 105 M C 2.000 178.143 176.300 -0.263 0.000 1.111 105 M CA 0.541 55.294 55.300 -0.911 0.000 1.070 105 M CB -0.364 30.760 32.600 -2.460 0.000 1.525 105 M HN 0.480 nan 8.290 nan 0.000 0.517 106 N N 1.103 119.822 118.700 0.032 0.000 2.443 106 N HA -0.088 4.646 4.740 -0.010 0.000 0.184 106 N C 1.672 177.258 175.510 0.126 0.000 1.037 106 N CA 1.092 54.300 53.050 0.264 0.000 0.896 106 N CB -0.064 38.561 38.487 0.230 0.000 0.959 106 N HN 0.362 nan 8.380 nan 0.000 0.442 107 A N 0.826 123.626 122.820 -0.033 0.000 1.986 107 A HA -0.138 4.176 4.320 -0.010 0.000 0.220 107 A C 0.785 178.213 177.584 -0.259 0.000 1.171 107 A CA 0.731 52.623 52.037 -0.240 0.000 0.640 107 A CB -0.343 18.316 19.000 -0.570 0.000 0.811 107 A HN 0.332 nan 8.150 nan 0.000 0.451 108 W N 0.071 121.376 121.300 0.009 0.000 2.367 108 W HA 0.356 5.010 4.660 -0.010 0.000 0.329 108 W C 1.115 177.717 176.519 0.138 0.000 1.066 108 W CA -0.603 56.780 57.345 0.063 0.000 1.435 108 W CB 0.901 30.375 29.460 0.024 0.000 1.296 108 W HN 0.089 nan 8.180 nan 0.000 0.401 109 V N 4.737 124.796 119.914 0.240 0.000 2.392 109 V HA -0.303 3.811 4.120 -0.010 0.000 0.249 109 V C 2.022 178.217 176.094 0.168 0.000 1.059 109 V CA 2.924 65.330 62.300 0.177 0.000 1.051 109 V CB -0.262 31.624 31.823 0.105 0.000 0.658 109 V HN 0.576 nan 8.190 nan 0.000 0.455 110 A N -1.308 121.630 122.820 0.198 0.000 1.969 110 A HA -0.227 4.088 4.320 -0.010 0.000 0.218 110 A C 1.902 179.566 177.584 0.133 0.000 1.169 110 A CA 1.612 53.726 52.037 0.129 0.000 0.635 110 A CB -0.952 18.142 19.000 0.156 0.000 0.810 110 A HN 0.874 nan 8.150 nan 0.000 0.445 111 W N 0.692 122.029 121.300 0.062 0.000 2.355 111 W HA -0.170 4.483 4.660 -0.011 0.000 0.309 111 W C 2.366 178.883 176.519 -0.004 0.000 1.206 111 W CA 1.966 59.307 57.345 -0.006 0.000 1.284 111 W CB -0.193 29.227 29.460 -0.066 0.000 1.145 111 W HN 0.284 nan 8.180 nan 0.000 0.502 112 R N 0.248 120.808 120.500 0.099 0.000 2.083 112 R HA -0.196 4.138 4.340 -0.010 0.000 0.237 112 R C 1.767 177.916 176.300 -0.251 0.000 1.137 112 R CA 2.017 58.024 56.100 -0.155 0.000 0.951 112 R CB -0.617 29.743 30.300 0.100 0.000 0.851 112 R HN 0.161 nan 8.270 nan 0.000 0.434 113 N N -0.104 118.509 118.700 -0.146 0.000 2.446 113 N HA -0.025 4.709 4.740 -0.010 0.000 0.179 113 N C 0.936 176.306 175.510 -0.234 0.000 1.054 113 N CA 0.848 53.803 53.050 -0.158 0.000 0.905 113 N CB 0.289 38.716 38.487 -0.100 0.000 0.973 113 N HN 0.305 nan 8.380 nan 0.000 0.448 114 R N -1.728 118.592 120.500 -0.300 0.000 2.517 114 R HA 0.323 4.657 4.340 -0.010 0.000 0.265 114 R C 0.836 176.967 176.300 -0.282 0.000 0.921 114 R CA 0.056 55.916 56.100 -0.400 0.000 1.054 114 R CB 0.589 30.432 30.300 -0.761 0.000 1.340 114 R HN 0.128 nan 8.270 nan 0.000 0.551 115 c N 0.250 118.640 118.600 -0.351 0.000 2.683 115 c HA 0.192 4.756 4.570 -0.010 0.000 0.491 115 c C 0.912 174.696 174.090 -0.510 0.000 1.342 115 c CA -0.457 55.678 56.329 -0.324 0.000 2.476 115 c CB 0.220 42.514 42.510 -0.360 0.000 3.150 115 c HN 0.234 nan 8.230 nan 0.000 0.551 116 K N 1.342 121.142 120.400 -0.999 0.000 2.472 116 K HA 0.325 4.639 4.320 -0.010 0.000 0.280 116 K C 1.117 177.502 176.600 -0.357 0.000 1.028 116 K CA 1.298 57.056 56.287 -0.882 0.000 1.045 116 K CB -0.152 31.632 32.500 -1.193 0.000 0.902 116 K HN 0.672 nan 8.250 nan 0.000 0.478 117 G N 2.457 111.150 108.800 -0.177 0.000 2.179 117 G HA2 -0.297 3.657 3.960 -0.010 0.000 0.260 117 G HA3 -0.297 3.657 3.960 -0.010 0.000 0.260 117 G C 0.172 175.040 174.900 -0.053 0.000 0.977 117 G CA 0.703 45.751 45.100 -0.088 0.000 0.641 117 G HN 0.862 nan 8.290 nan 0.000 0.533 118 T N -2.486 112.043 114.554 -0.043 0.000 2.923 118 T HA 0.555 4.899 4.350 -0.010 0.000 0.281 118 T C -0.072 174.664 174.700 0.060 0.000 0.995 118 T CA 0.238 62.347 62.100 0.015 0.000 0.985 118 T CB 2.000 70.896 68.868 0.046 0.000 1.114 118 T HN 0.086 nan 8.240 nan 0.000 0.548 119 D N 1.199 121.641 120.400 0.070 0.000 2.545 119 D HA 0.115 4.749 4.640 -0.010 0.000 0.227 119 D C 1.580 177.964 176.300 0.139 0.000 1.150 119 D CA -0.374 53.669 54.000 0.072 0.000 1.046 119 D CB -0.394 40.422 40.800 0.027 0.000 1.098 119 D HN 0.517 nan 8.370 nan 0.000 0.502 120 V N 1.178 121.212 119.914 0.200 0.000 2.759 120 V HA -0.136 3.978 4.120 -0.010 0.000 0.256 120 V C 1.965 178.256 176.094 0.327 0.000 1.080 120 V CA 0.962 63.477 62.300 0.358 0.000 1.101 120 V CB -0.416 31.592 31.823 0.309 0.000 0.698 120 V HN 0.413 nan 8.190 nan 0.000 0.477 121 Q N 1.083 120.991 119.800 0.180 0.000 2.291 121 Q HA -0.111 4.224 4.340 -0.010 0.000 0.205 121 Q C 2.197 178.246 176.000 0.080 0.000 0.970 121 Q CA 1.694 57.578 55.803 0.135 0.000 0.876 121 Q CB -0.265 28.524 28.738 0.085 0.000 0.935 121 Q HN 0.750 nan 8.270 nan 0.000 0.455 122 A N -0.146 122.675 122.820 0.002 0.000 1.986 122 A HA -0.197 4.117 4.320 -0.010 0.000 0.220 122 A C 1.571 179.014 177.584 -0.235 0.000 1.171 122 A CA 1.349 53.288 52.037 -0.164 0.000 0.640 122 A CB -1.216 17.605 19.000 -0.299 0.000 0.811 122 A HN 0.578 nan 8.150 nan 0.000 0.451 123 W N -0.013 121.332 121.300 0.075 0.000 2.525 123 W HA 0.061 4.714 4.660 -0.012 0.000 0.259 123 W C 1.668 178.228 176.519 0.069 0.000 1.253 123 W CA 0.950 58.347 57.345 0.087 0.000 1.262 123 W CB -0.158 29.367 29.460 0.109 0.000 1.122 123 W HN 0.530 nan 8.180 nan 0.000 0.607 124 I N -2.483 118.207 120.570 0.200 0.000 4.081 124 I HA 0.345 4.509 4.170 -0.010 0.000 0.333 124 I C 0.971 177.127 176.117 0.065 0.000 1.413 124 I CA -0.593 60.785 61.300 0.130 0.000 1.110 124 I CB -0.295 37.782 38.000 0.129 0.000 1.082 124 I HN -0.327 nan 8.210 nan 0.000 0.402 125 R N 1.877 122.395 120.500 0.031 0.000 2.590 125 R HA 0.374 4.708 4.340 -0.010 0.000 0.274 125 R C 1.313 177.615 176.300 0.003 0.000 1.061 125 R CA 1.478 57.581 56.100 0.005 0.000 1.081 125 R CB 0.545 30.828 30.300 -0.027 0.000 0.984 125 R HN 0.528 nan 8.270 nan 0.000 0.448 126 G N 2.273 111.076 108.800 0.005 0.000 2.284 126 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.247 126 G HA3 -0.309 3.645 3.960 -0.010 0.000 0.247 126 G C 0.052 174.959 174.900 0.013 0.000 1.012 126 G CA 0.114 45.217 45.100 0.006 0.000 0.618 126 G HN 0.683 nan 8.290 nan 0.000 0.521 127 c N 1.069 119.682 118.600 0.021 0.000 2.605 127 c HA 0.653 5.217 4.570 -0.010 0.000 0.404 127 c C 1.133 175.233 174.090 0.018 0.000 1.284 127 c CA -0.426 55.917 56.329 0.022 0.000 2.199 127 c CB 0.817 43.345 42.510 0.030 0.000 2.647 127 c HN 0.500 nan 8.230 nan 0.000 0.604 128 R N 2.355 122.863 120.500 0.014 0.000 2.280 128 R HA 0.633 4.967 4.340 -0.010 0.000 0.326 128 R C -0.878 175.427 176.300 0.009 0.000 1.080 128 R CA -0.064 56.042 56.100 0.010 0.000 1.002 128 R CB 0.063 30.367 30.300 0.007 0.000 1.136 128 R HN 0.686 nan 8.270 nan 0.000 0.509 129 L N 0.000 121.229 121.223 0.011 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 129 L CA 0.000 54.845 54.840 0.009 0.000 0.813 129 L CB 0.000 42.069 42.059 0.017 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502