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 2lzt_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 0.000 176.627 176.600 0.045 0.000 0.988 1 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 1 K CB 0.000 32.431 32.500 -0.114 0.000 1.064 2 V N 4.833 124.755 119.914 0.013 0.000 2.328 2 V HA 0.438 4.549 4.120 -0.014 0.000 0.278 2 V C -0.267 175.866 176.094 0.066 0.000 1.021 2 V CA -0.584 61.780 62.300 0.107 0.000 0.838 2 V CB 0.397 32.278 31.823 0.097 0.000 0.999 2 V HN 0.564 nan 8.190 nan 0.000 0.447 3 F N 2.430 122.399 119.950 0.032 0.000 2.410 3 F HA 0.587 5.115 4.527 0.002 0.000 0.334 3 F C 1.317 177.025 175.800 -0.153 0.000 1.134 3 F CA 0.478 58.421 58.000 -0.095 0.000 1.227 3 F CB 0.951 39.828 39.000 -0.205 0.000 1.194 3 F HN 0.571 nan 8.300 nan 0.000 0.571 4 G N 1.501 110.311 108.800 0.018 0.000 2.504 4 G HA2 0.228 4.180 3.960 -0.014 0.000 0.288 4 G HA3 0.228 4.180 3.960 -0.014 0.000 0.288 4 G C 0.656 175.386 174.900 -0.284 0.000 1.182 4 G CA -0.603 44.464 45.100 -0.055 0.000 0.894 4 G HN 0.770 nan 8.290 nan 0.000 0.521 5 R N -0.147 120.201 120.500 -0.253 0.000 2.083 5 R HA -0.131 4.200 4.340 -0.014 0.000 0.237 5 R C 2.326 178.545 176.300 -0.135 0.000 1.137 5 R CA 2.181 58.120 56.100 -0.268 0.000 0.951 5 R CB -0.517 29.866 30.300 0.138 0.000 0.851 5 R HN 0.545 nan 8.270 nan 0.000 0.434 6 c N 0.361 118.938 118.600 -0.039 0.000 2.457 6 c HA 0.038 4.599 4.570 -0.014 0.000 0.278 6 c C 2.298 176.387 174.090 -0.003 0.000 1.309 6 c CA 0.374 56.701 56.329 -0.003 0.000 1.735 6 c CB -0.578 41.941 42.510 0.014 0.000 1.992 6 c HN 0.537 nan 8.230 nan 0.000 0.493 7 E N 1.091 121.298 120.200 0.011 0.000 2.051 7 E HA -0.192 4.149 4.350 -0.014 0.000 0.192 7 E C 1.911 178.579 176.600 0.112 0.000 0.991 7 E CA 0.853 57.305 56.400 0.087 0.000 0.799 7 E CB -0.511 29.266 29.700 0.129 0.000 0.748 7 E HN 0.481 nan 8.360 nan 0.000 0.449 8 L N 0.432 121.649 121.223 -0.009 0.000 2.046 8 L HA -0.114 4.218 4.340 -0.014 0.000 0.208 8 L C 2.068 178.817 176.870 -0.202 0.000 1.077 8 L CA 1.980 56.623 54.840 -0.328 0.000 0.747 8 L CB -0.793 40.890 42.059 -0.626 0.000 0.896 8 L HN 0.136 nan 8.230 nan 0.000 0.432 9 A N -0.389 122.365 122.820 -0.110 0.000 1.892 9 A HA -0.218 4.094 4.320 -0.014 0.000 0.218 9 A C 2.469 180.043 177.584 -0.017 0.000 1.188 9 A CA 2.230 54.249 52.037 -0.031 0.000 0.631 9 A CB -1.316 17.696 19.000 0.021 0.000 0.822 9 A HN 0.586 nan 8.150 nan 0.000 0.447 10 A N -0.313 122.505 122.820 -0.003 0.000 1.877 10 A HA 0.134 4.445 4.320 -0.014 0.000 0.216 10 A C 2.548 180.139 177.584 0.013 0.000 1.186 10 A CA 2.359 54.403 52.037 0.011 0.000 0.620 10 A CB -1.129 17.886 19.000 0.025 0.000 0.822 10 A HN 1.151 nan 8.150 nan 0.000 0.443 11 A N -0.622 122.211 122.820 0.022 0.000 1.902 11 A HA -0.135 4.177 4.320 -0.014 0.000 0.217 11 A C 2.279 179.900 177.584 0.062 0.000 1.181 11 A CA 1.874 53.949 52.037 0.063 0.000 0.623 11 A CB -0.562 18.482 19.000 0.074 0.000 0.818 11 A HN 0.540 nan 8.150 nan 0.000 0.443 12 M N -0.978 118.585 119.600 -0.062 0.000 2.117 12 M HA -0.158 4.314 4.480 -0.014 0.000 0.262 12 M C 2.292 178.549 176.300 -0.071 0.000 1.065 12 M CA 2.005 57.238 55.300 -0.111 0.000 1.114 12 M CB -0.298 32.203 32.600 -0.164 0.000 1.361 12 M HN 0.462 nan 8.290 nan 0.000 0.408 13 K N 0.439 120.817 120.400 -0.036 0.000 2.057 13 K HA -0.123 4.188 4.320 -0.014 0.000 0.206 13 K C 2.009 178.586 176.600 -0.037 0.000 1.050 13 K CA 1.249 57.520 56.287 -0.026 0.000 0.935 13 K CB 0.051 32.550 32.500 -0.001 0.000 0.715 13 K HN 0.241 nan 8.250 nan 0.000 0.439 14 R N -0.659 119.815 120.500 -0.043 0.000 2.152 14 R HA -0.105 4.226 4.340 -0.014 0.000 0.232 14 R C 1.284 177.461 176.300 -0.204 0.000 1.117 14 R CA 1.247 57.280 56.100 -0.111 0.000 0.981 14 R CB -0.202 30.018 30.300 -0.133 0.000 0.870 14 R HN 0.376 nan 8.270 nan 0.000 0.451 15 H N -1.031 117.970 119.070 -0.115 0.000 2.536 15 H HA 0.163 4.709 4.556 -0.016 0.000 0.276 15 H C 0.888 176.105 175.328 -0.184 0.000 1.019 15 H CA 0.562 56.519 56.048 -0.151 0.000 1.159 15 H CB 0.584 30.231 29.762 -0.191 0.000 1.373 15 H HN 0.400 nan 8.280 nan 0.000 0.584 16 G N 0.749 109.504 108.800 -0.076 0.000 2.221 16 G HA2 -0.294 3.657 3.960 -0.014 0.000 0.265 16 G HA3 -0.294 3.657 3.960 -0.014 0.000 0.265 16 G C 0.865 175.688 174.900 -0.128 0.000 1.041 16 G CA 0.469 45.523 45.100 -0.077 0.000 0.807 16 G HN 0.466 nan 8.290 nan 0.000 0.502 17 L N -0.461 120.619 121.223 -0.237 0.000 2.418 17 L HA 0.147 4.478 4.340 -0.014 0.000 0.218 17 L C 1.351 178.156 176.870 -0.107 0.000 1.125 17 L CA 0.286 54.864 54.840 -0.436 0.000 0.835 17 L CB 0.006 41.505 42.059 -0.933 0.000 0.953 17 L HN 0.264 nan 8.230 nan 0.000 0.454 18 D N 0.937 121.351 120.400 0.023 0.000 2.382 18 D HA -0.057 4.574 4.640 -0.014 0.000 0.259 18 D C 0.686 177.091 176.300 0.174 0.000 1.224 18 D CA 0.457 54.538 54.000 0.136 0.000 0.894 18 D CB 0.227 41.081 40.800 0.091 0.000 1.127 18 D HN 0.026 nan 8.370 nan 0.000 0.487 19 N N 2.525 121.378 118.700 0.255 0.000 2.850 19 N HA -0.292 4.439 4.740 -0.014 0.000 0.249 19 N C -1.083 174.556 175.510 0.214 0.000 1.060 19 N CA 0.348 53.518 53.050 0.200 0.000 0.825 19 N CB -2.004 36.546 38.487 0.106 0.000 1.132 19 N HN 0.500 nan 8.380 nan 0.000 0.564 20 Y N 2.213 122.631 120.300 0.198 0.000 2.569 20 Y HA 0.174 4.716 4.550 -0.013 0.000 0.332 20 Y C 0.987 177.053 175.900 0.276 0.000 1.120 20 Y CA 0.335 58.532 58.100 0.163 0.000 1.416 20 Y CB 0.339 38.828 38.460 0.048 0.000 1.210 20 Y HN 0.139 nan 8.280 nan 0.000 0.528 21 R N 3.902 124.174 120.500 -0.380 0.000 3.758 21 R HA -0.209 4.122 4.340 -0.014 0.000 0.299 21 R C 0.980 177.184 176.300 -0.160 0.000 1.182 21 R CA 1.005 56.950 56.100 -0.259 0.000 0.809 21 R CB -2.268 27.915 30.300 -0.196 0.000 1.249 21 R HN 1.506 nan 8.270 nan 0.000 0.497 22 G N -1.607 107.127 108.800 -0.110 0.000 2.157 22 G HA2 -0.355 3.596 3.960 -0.014 0.000 0.248 22 G HA3 -0.355 3.596 3.960 -0.014 0.000 0.248 22 G C -0.360 174.369 174.900 -0.284 0.000 0.979 22 G CA 0.339 45.315 45.100 -0.207 0.000 0.650 22 G HN 0.328 nan 8.290 nan 0.000 0.529 23 Y N 2.207 122.583 120.300 0.126 0.000 2.369 23 Y HA 0.554 5.095 4.550 -0.014 0.000 0.337 23 Y C 1.117 177.161 175.900 0.239 0.000 0.961 23 Y CA -0.528 57.628 58.100 0.093 0.000 1.186 23 Y CB 1.274 39.678 38.460 -0.093 0.000 1.139 23 Y HN 0.385 nan 8.280 nan 0.000 0.494 24 S N 2.469 118.338 115.700 0.283 0.000 2.573 24 S HA -0.019 4.442 4.470 -0.014 0.000 0.277 24 S C 1.256 176.071 174.600 0.358 0.000 1.346 24 S CA -0.729 57.630 58.200 0.265 0.000 1.034 24 S CB 0.757 64.068 63.200 0.185 0.000 0.879 24 S HN 0.773 nan 8.310 nan 0.000 0.528 25 L N 3.230 124.654 121.223 0.336 0.000 2.064 25 L HA -0.030 4.301 4.340 -0.014 0.000 0.216 25 L C 2.414 179.476 176.870 0.320 0.000 1.077 25 L CA 2.591 57.648 54.840 0.361 0.000 0.766 25 L CB -1.519 40.661 42.059 0.201 0.000 0.890 25 L HN 1.009 nan 8.230 nan 0.000 0.435 26 G N -1.125 107.828 108.800 0.254 0.000 2.432 26 G HA2 -0.297 3.654 3.960 -0.014 0.000 0.219 26 G HA3 -0.297 3.654 3.960 -0.014 0.000 0.219 26 G C 1.473 176.501 174.900 0.214 0.000 1.135 26 G CA 0.782 46.043 45.100 0.268 0.000 0.767 26 G HN 0.500 nan 8.290 nan 0.000 0.550 27 N N 0.267 119.057 118.700 0.150 0.000 2.166 27 N HA -0.112 4.619 4.740 -0.014 0.000 0.186 27 N C 1.946 177.337 175.510 -0.198 0.000 1.019 27 N CA 1.232 54.315 53.050 0.055 0.000 0.856 27 N CB -0.276 38.183 38.487 -0.047 0.000 0.993 27 N HN 0.592 nan 8.380 nan 0.000 0.426 28 W N 1.147 122.415 121.300 -0.053 0.000 2.409 28 W HA -0.003 4.648 4.660 -0.015 0.000 0.299 28 W C 2.362 178.771 176.519 -0.183 0.000 1.203 28 W CA 0.001 57.221 57.345 -0.209 0.000 1.298 28 W CB -0.906 28.427 29.460 -0.213 0.000 1.127 28 W HN -0.208 nan 8.180 nan 0.000 0.528 29 V N -0.097 119.880 119.914 0.105 0.000 2.295 29 V HA -0.355 3.756 4.120 -0.014 0.000 0.246 29 V C 2.258 178.257 176.094 -0.158 0.000 1.049 29 V CA 1.828 64.159 62.300 0.051 0.000 1.024 29 V CB -1.371 30.543 31.823 0.152 0.000 0.648 29 V HN 0.447 nan 8.190 nan 0.000 0.447 30 c N 0.426 118.805 118.600 -0.368 0.000 2.432 30 c HA -0.132 4.429 4.570 -0.014 0.000 0.277 30 c C 3.122 177.002 174.090 -0.349 0.000 1.249 30 c CA 0.917 56.809 56.329 -0.728 0.000 1.725 30 c CB -1.273 40.934 42.510 -0.504 0.000 2.028 30 c HN 0.593 nan 8.230 nan 0.000 0.477 31 A N 0.445 123.173 122.820 -0.154 0.000 1.892 31 A HA -0.005 4.306 4.320 -0.014 0.000 0.218 31 A C 2.485 179.954 177.584 -0.191 0.000 1.188 31 A CA 2.598 54.553 52.037 -0.137 0.000 0.631 31 A CB -1.254 17.540 19.000 -0.345 0.000 0.822 31 A HN 0.908 nan 8.150 nan 0.000 0.447 32 A N -0.331 122.369 122.820 -0.200 0.000 1.930 32 A HA -0.114 4.198 4.320 -0.014 0.000 0.217 32 A C 2.050 179.469 177.584 -0.275 0.000 1.175 32 A CA 2.342 54.302 52.037 -0.128 0.000 0.627 32 A CB -0.400 18.606 19.000 0.010 0.000 0.815 32 A HN 0.493 nan 8.150 nan 0.000 0.443 33 K N -0.260 119.800 120.400 -0.566 0.000 2.009 33 K HA -0.098 4.214 4.320 -0.014 0.000 0.210 33 K C 1.326 177.367 176.600 -0.932 0.000 1.049 33 K CA 2.043 57.562 56.287 -1.281 0.000 0.929 33 K CB -0.702 30.794 32.500 -1.673 0.000 0.714 33 K HN 0.442 nan 8.250 nan 0.000 0.440 34 F N 0.555 120.265 119.950 -0.400 0.000 2.664 34 F HA 0.114 4.634 4.527 -0.012 0.000 0.296 34 F C 2.153 177.869 175.800 -0.141 0.000 1.125 34 F CA 0.121 57.979 58.000 -0.236 0.000 1.444 34 F CB 0.209 39.093 39.000 -0.193 0.000 1.114 34 F HN 0.045 nan 8.300 nan 0.000 0.576 35 E N 0.078 120.282 120.200 0.007 0.000 2.046 35 E HA -0.113 4.228 4.350 -0.014 0.000 0.190 35 E C 2.020 178.625 176.600 0.008 0.000 0.982 35 E CA 1.758 58.183 56.400 0.042 0.000 0.800 35 E CB -0.263 29.473 29.700 0.060 0.000 0.756 35 E HN 0.367 nan 8.360 nan 0.000 0.449 36 S N -0.974 114.695 115.700 -0.052 0.000 2.787 36 S HA 0.106 4.568 4.470 -0.014 0.000 0.255 36 S C 0.475 175.026 174.600 -0.082 0.000 1.051 36 S CA 0.235 58.416 58.200 -0.031 0.000 1.124 36 S CB 0.313 63.526 63.200 0.021 0.000 1.104 36 S HN 0.100 nan 8.310 nan 0.000 0.623 37 N N 1.057 119.610 118.700 -0.246 0.000 2.747 37 N HA -0.216 4.515 4.740 -0.014 0.000 0.249 37 N C -0.483 174.918 175.510 -0.182 0.000 1.107 37 N CA 0.897 53.730 53.050 -0.362 0.000 0.707 37 N CB -2.320 36.066 38.487 -0.168 0.000 1.054 37 N HN 0.544 nan 8.380 nan 0.000 0.555 38 F N -3.737 116.183 119.950 -0.050 0.000 2.988 38 F HA -0.248 4.271 4.527 -0.014 0.000 0.287 38 F C 0.722 176.578 175.800 0.093 0.000 0.781 38 F CA 0.578 58.586 58.000 0.014 0.000 1.221 38 F CB -2.087 36.945 39.000 0.053 0.000 1.392 38 F HN 0.382 nan 8.300 nan 0.000 0.425 39 N N 0.970 119.795 118.700 0.209 0.000 2.439 39 N HA 0.263 4.994 4.740 -0.014 0.000 0.249 39 N C 1.242 176.843 175.510 0.151 0.000 1.003 39 N CA 0.711 53.860 53.050 0.164 0.000 0.942 39 N CB 1.201 39.747 38.487 0.099 0.000 1.115 39 N HN 0.248 nan 8.380 nan 0.000 0.505 40 T N 0.588 115.251 114.554 0.183 0.000 3.007 40 T HA -0.089 4.252 4.350 -0.014 0.000 0.270 40 T C 0.933 175.706 174.700 0.122 0.000 1.107 40 T CA 1.164 63.359 62.100 0.158 0.000 1.118 40 T CB 0.003 68.988 68.868 0.196 0.000 0.889 40 T HN 0.555 nan 8.240 nan 0.000 0.506 41 Q N 0.541 120.405 119.800 0.106 0.000 2.282 41 Q HA 0.492 4.823 4.340 -0.014 0.000 0.206 41 Q C 0.806 176.857 176.000 0.084 0.000 0.878 41 Q CA -0.255 55.604 55.803 0.094 0.000 0.944 41 Q CB 0.402 29.185 28.738 0.075 0.000 1.100 41 Q HN 0.672 nan 8.270 nan 0.000 0.509 42 A N 2.000 124.866 122.820 0.077 0.000 2.565 42 A HA 0.213 4.524 4.320 -0.014 0.000 0.237 42 A C 0.455 178.060 177.584 0.033 0.000 1.053 42 A CA 0.577 52.644 52.037 0.051 0.000 0.755 42 A CB 0.021 19.049 19.000 0.047 0.000 0.980 42 A HN 0.237 nan 8.150 nan 0.000 0.506 43 T N -0.123 114.424 114.554 -0.013 0.000 2.912 43 T HA 0.586 4.927 4.350 -0.014 0.000 0.299 43 T C -0.927 173.709 174.700 -0.106 0.000 1.052 43 T CA -0.876 61.158 62.100 -0.110 0.000 0.996 43 T CB 1.501 70.274 68.868 -0.159 0.000 1.070 43 T HN 0.625 nan 8.240 nan 0.000 0.465 44 N N 1.246 119.857 118.700 -0.149 0.000 2.491 44 N HA 0.378 5.109 4.740 -0.014 0.000 0.274 44 N C -1.032 174.410 175.510 -0.115 0.000 1.023 44 N CA -0.655 52.342 53.050 -0.089 0.000 0.902 44 N CB 1.239 39.703 38.487 -0.038 0.000 1.267 44 N HN 0.560 nan 8.380 nan 0.000 0.503 45 R N 2.510 122.960 120.500 -0.085 0.000 2.202 45 R HA 0.377 4.709 4.340 -0.014 0.000 0.334 45 R C -0.383 175.898 176.300 -0.033 0.000 1.036 45 R CA -0.658 55.400 56.100 -0.071 0.000 0.878 45 R CB 0.494 30.762 30.300 -0.052 0.000 1.067 45 R HN 0.541 nan 8.270 nan 0.000 0.457 46 N N 0.639 119.326 118.700 -0.021 0.000 2.495 46 N HA 0.045 4.777 4.740 -0.014 0.000 0.280 46 N C 1.099 176.610 175.510 0.002 0.000 1.168 46 N CA -0.175 52.874 53.050 -0.001 0.000 0.978 46 N CB 1.518 40.014 38.487 0.014 0.000 1.191 46 N HN 0.523 nan 8.380 nan 0.000 0.497 47 T N -2.991 111.566 114.554 0.005 0.000 3.072 47 T HA -0.141 4.201 4.350 -0.014 0.000 0.266 47 T C 0.841 175.545 174.700 0.006 0.000 1.127 47 T CA 0.768 62.871 62.100 0.005 0.000 1.107 47 T CB -0.173 68.698 68.868 0.005 0.000 0.910 47 T HN 0.572 nan 8.240 nan 0.000 0.513 48 D N 0.813 121.218 120.400 0.010 0.000 2.340 48 D HA 0.198 4.830 4.640 -0.014 0.000 0.220 48 D C 1.689 177.989 176.300 0.001 0.000 1.039 48 D CA 0.623 54.628 54.000 0.008 0.000 0.866 48 D CB -0.648 40.163 40.800 0.018 0.000 0.913 48 D HN 0.565 nan 8.370 nan 0.000 0.523 49 G N 0.099 108.901 108.800 0.004 0.000 2.213 49 G HA2 -0.274 3.677 3.960 -0.014 0.000 0.236 49 G HA3 -0.274 3.677 3.960 -0.014 0.000 0.236 49 G C 0.398 175.306 174.900 0.014 0.000 0.991 49 G CA 0.427 45.528 45.100 0.003 0.000 0.629 49 G HN 0.872 nan 8.290 nan 0.000 0.517 50 S N -0.109 115.603 115.700 0.020 0.000 2.632 50 S HA 0.769 5.230 4.470 -0.014 0.000 0.271 50 S C -0.101 174.518 174.600 0.031 0.000 1.260 50 S CA 0.750 58.977 58.200 0.046 0.000 1.010 50 S CB 2.184 65.422 63.200 0.063 0.000 0.965 50 S HN 0.707 nan 8.310 nan 0.000 0.534 51 T N 2.080 116.655 114.554 0.036 0.000 2.893 51 T HA 0.458 4.799 4.350 -0.014 0.000 0.293 51 T C -1.618 172.993 174.700 -0.149 0.000 1.027 51 T CA -0.772 61.243 62.100 -0.143 0.000 0.988 51 T CB 1.351 70.008 68.868 -0.351 0.000 1.043 51 T HN 0.666 nan 8.240 nan 0.000 0.461 52 D N 1.872 122.152 120.400 -0.199 0.000 2.198 52 D HA 0.357 4.989 4.640 -0.014 0.000 0.245 52 D C -0.935 175.254 176.300 -0.185 0.000 1.079 52 D CA -0.068 53.904 54.000 -0.048 0.000 0.854 52 D CB 1.192 42.007 40.800 0.025 0.000 1.148 52 D HN 0.436 nan 8.370 nan 0.000 0.456 53 Y N 0.475 120.838 120.300 0.106 0.000 2.350 53 Y HA 0.494 5.034 4.550 -0.016 0.000 0.338 53 Y C 1.118 177.070 175.900 0.087 0.000 0.961 53 Y CA -0.262 57.891 58.100 0.089 0.000 1.100 53 Y CB 2.104 40.616 38.460 0.087 0.000 1.179 53 Y HN 0.672 nan 8.280 nan 0.000 0.454 54 G N 2.049 110.980 108.800 0.218 0.000 2.681 54 G HA2 -0.285 3.666 3.960 -0.014 0.000 0.220 54 G HA3 -0.285 3.666 3.960 -0.014 0.000 0.220 54 G C 0.582 175.550 174.900 0.113 0.000 1.353 54 G CA -0.131 45.063 45.100 0.157 0.000 0.872 54 G HN 0.816 nan 8.290 nan 0.000 0.557 55 I N -0.259 120.360 120.570 0.082 0.000 2.361 55 I HA 0.009 4.170 4.170 -0.014 0.000 0.251 55 I C 2.025 178.157 176.117 0.025 0.000 1.133 55 I CA 1.533 62.862 61.300 0.049 0.000 1.413 55 I CB -0.121 37.882 38.000 0.005 0.000 1.073 55 I HN 0.371 nan 8.210 nan 0.000 0.424 56 L N 0.305 121.557 121.223 0.048 0.000 2.857 56 L HA 0.190 4.522 4.340 -0.014 0.000 0.249 56 L C 0.056 177.092 176.870 0.277 0.000 1.172 56 L CA -0.121 54.761 54.840 0.070 0.000 0.980 56 L CB 0.246 42.300 42.059 -0.008 0.000 1.299 56 L HN 0.190 nan 8.230 nan 0.000 0.535 57 Q N 1.001 120.929 119.800 0.214 0.000 2.453 57 Q HA -0.173 4.159 4.340 -0.014 0.000 0.330 57 Q C -0.264 175.888 176.000 0.254 0.000 1.417 57 Q CA 0.915 56.845 55.803 0.211 0.000 0.902 57 Q CB -1.673 27.174 28.738 0.180 0.000 1.154 57 Q HN 0.487 nan 8.270 nan 0.000 0.395 58 I N 1.083 121.816 120.570 0.272 0.000 2.441 58 I HA 0.095 4.256 4.170 -0.014 0.000 0.287 58 I C 1.266 177.588 176.117 0.342 0.000 1.049 58 I CA -0.044 61.407 61.300 0.253 0.000 1.381 58 I CB 0.645 38.772 38.000 0.212 0.000 1.409 58 I HN 0.161 nan 8.210 nan 0.000 0.523 59 N N 3.699 122.629 118.700 0.383 0.000 2.529 59 N HA 0.031 4.762 4.740 -0.014 0.000 0.278 59 N C 0.903 176.672 175.510 0.431 0.000 1.146 59 N CA -0.119 53.165 53.050 0.389 0.000 0.980 59 N CB 1.343 40.045 38.487 0.359 0.000 1.124 59 N HN 0.695 nan 8.380 nan 0.000 0.458 60 S N 3.029 118.934 115.700 0.342 0.000 2.561 60 S HA -0.023 4.438 4.470 -0.014 0.000 0.225 60 S C 1.671 176.328 174.600 0.095 0.000 0.977 60 S CA 0.121 58.475 58.200 0.257 0.000 0.926 60 S CB 0.100 63.489 63.200 0.314 0.000 0.769 60 S HN 0.661 nan 8.310 nan 0.000 0.533 61 R N -0.004 120.528 120.500 0.054 0.000 2.062 61 R HA 0.014 4.346 4.340 -0.014 0.000 0.226 61 R C 1.338 177.346 176.300 -0.486 0.000 1.125 61 R CA 1.650 57.590 56.100 -0.268 0.000 0.966 61 R CB -0.146 29.898 30.300 -0.428 0.000 0.861 61 R HN 0.592 nan 8.270 nan 0.000 0.433 62 W N -1.650 119.452 121.300 -0.330 0.000 2.640 62 W HA 0.198 4.849 4.660 -0.015 0.000 0.271 62 W C 1.541 177.657 176.519 -0.672 0.000 1.218 62 W CA -0.357 56.567 57.345 -0.701 0.000 1.382 62 W CB -0.561 28.070 29.460 -1.380 0.000 1.067 62 W HN 0.090 nan 8.180 nan 0.000 0.590 63 W N -0.148 121.296 121.300 0.240 0.000 2.699 63 W HA 0.219 4.871 4.660 -0.014 0.000 0.265 63 W C 0.882 177.447 176.519 0.077 0.000 1.210 63 W CA 0.371 57.799 57.345 0.138 0.000 1.414 63 W CB -0.395 29.135 29.460 0.116 0.000 1.043 63 W HN -0.298 nan 8.180 nan 0.000 0.599 64 c N -0.476 118.265 118.600 0.236 0.000 3.044 64 c HA 0.669 5.231 4.570 -0.014 0.000 0.315 64 c C -0.566 173.545 174.090 0.034 0.000 1.320 64 c CA -1.283 55.108 56.329 0.102 0.000 1.582 64 c CB 1.000 43.548 42.510 0.062 0.000 2.039 64 c HN 0.159 nan 8.230 nan 0.000 0.466 65 N N 0.869 119.561 118.700 -0.014 0.000 2.425 65 N HA 0.451 5.182 4.740 -0.014 0.000 0.268 65 N C -0.015 175.460 175.510 -0.058 0.000 0.991 65 N CA -0.094 52.939 53.050 -0.028 0.000 0.931 65 N CB 1.094 39.566 38.487 -0.025 0.000 1.130 65 N HN 0.869 nan 8.380 nan 0.000 0.493 66 D N 2.006 122.390 120.400 -0.027 0.000 2.469 66 D HA 0.194 4.825 4.640 -0.014 0.000 0.213 66 D C 1.102 177.408 176.300 0.010 0.000 1.135 66 D CA 0.285 54.274 54.000 -0.018 0.000 0.834 66 D CB -0.326 40.510 40.800 0.059 0.000 1.009 66 D HN 0.666 nan 8.370 nan 0.000 0.507 67 G N 1.195 109.995 108.800 -0.000 0.000 2.189 67 G HA2 -0.392 3.559 3.960 -0.014 0.000 0.267 67 G HA3 -0.392 3.559 3.960 -0.014 0.000 0.267 67 G C 1.152 176.056 174.900 0.006 0.000 0.975 67 G CA 0.484 45.583 45.100 -0.002 0.000 0.644 67 G HN 0.470 nan 8.290 nan 0.000 0.537 68 R N -0.378 120.134 120.500 0.020 0.000 2.509 68 R HA 0.200 4.531 4.340 -0.014 0.000 0.297 68 R C -0.086 176.222 176.300 0.013 0.000 0.951 68 R CA 0.438 56.550 56.100 0.021 0.000 1.103 68 R CB 0.771 31.094 30.300 0.038 0.000 1.283 68 R HN 0.305 nan 8.270 nan 0.000 0.534 69 T N 3.079 117.637 114.554 0.006 0.000 2.767 69 T HA 0.318 4.659 4.350 -0.014 0.000 0.284 69 T C -2.457 172.209 174.700 -0.055 0.000 0.973 69 T CA -1.561 60.530 62.100 -0.015 0.000 0.996 69 T CB 1.885 70.751 68.868 -0.003 0.000 0.927 69 T HN -0.143 nan 8.240 nan 0.000 0.456 70 P HA 0.321 nan 4.420 nan 0.000 0.268 70 P C 0.980 178.191 177.300 -0.149 0.000 1.205 70 P CA 0.418 63.465 63.100 -0.089 0.000 0.771 70 P CB 0.338 31.994 31.700 -0.073 0.000 0.858 71 G N 1.519 110.223 108.800 -0.161 0.000 2.160 71 G HA2 -0.268 3.684 3.960 -0.014 0.000 0.251 71 G HA3 -0.268 3.684 3.960 -0.014 0.000 0.251 71 G C 0.436 175.162 174.900 -0.292 0.000 1.008 71 G CA 0.177 45.139 45.100 -0.230 0.000 0.724 71 G HN 0.761 nan 8.290 nan 0.000 0.514 72 S N -0.738 114.834 115.700 -0.215 0.000 2.544 72 S HA 0.318 4.780 4.470 -0.014 0.000 0.290 72 S C 1.698 176.175 174.600 -0.205 0.000 1.276 72 S CA 0.682 58.761 58.200 -0.202 0.000 1.075 72 S CB 0.382 63.513 63.200 -0.114 0.000 0.849 72 S HN 0.525 nan 8.310 nan 0.000 0.494 73 R N 3.024 123.381 120.500 -0.238 0.000 2.279 73 R HA 0.171 4.502 4.340 -0.014 0.000 0.195 73 R C 0.363 176.602 176.300 -0.101 0.000 0.905 73 R CA 0.135 56.126 56.100 -0.183 0.000 1.044 73 R CB -0.140 30.024 30.300 -0.226 0.000 1.056 73 R HN 0.770 nan 8.270 nan 0.000 0.535 74 N N 1.543 120.198 118.700 -0.074 0.000 2.686 74 N HA -0.186 4.545 4.740 -0.014 0.000 0.261 74 N C 0.182 175.715 175.510 0.038 0.000 1.001 74 N CA 0.258 53.308 53.050 0.000 0.000 0.764 74 N CB -0.882 37.603 38.487 -0.004 0.000 0.898 74 N HN 0.294 nan 8.380 nan 0.000 0.544 75 L N -1.313 119.947 121.223 0.061 0.000 2.291 75 L HA -0.078 4.253 4.340 -0.014 0.000 0.214 75 L C 1.978 178.991 176.870 0.238 0.000 1.120 75 L CA 0.878 55.798 54.840 0.132 0.000 0.799 75 L CB -0.172 41.933 42.059 0.077 0.000 0.925 75 L HN 0.463 nan 8.230 nan 0.000 0.446 76 c N -0.294 118.476 118.600 0.283 0.000 2.562 76 c HA 0.112 4.673 4.570 -0.014 0.000 0.266 76 c C 1.333 175.490 174.090 0.112 0.000 1.382 76 c CA -0.359 56.090 56.329 0.200 0.000 1.742 76 c CB -1.529 41.099 42.510 0.196 0.000 1.812 76 c HN 0.734 nan 8.230 nan 0.000 0.559 77 N N 0.859 119.613 118.700 0.090 0.000 2.756 77 N HA -0.192 4.540 4.740 -0.014 0.000 0.248 77 N C -0.667 174.863 175.510 0.034 0.000 1.062 77 N CA 1.110 54.190 53.050 0.050 0.000 0.696 77 N CB -1.442 37.071 38.487 0.043 0.000 0.946 77 N HN 0.758 nan 8.380 nan 0.000 0.548 78 I N -3.924 116.665 120.570 0.031 0.000 2.913 78 I HA 0.698 4.859 4.170 -0.014 0.000 0.302 78 I C -2.648 173.459 176.117 -0.017 0.000 1.246 78 I CA -2.214 59.090 61.300 0.007 0.000 1.010 78 I CB 2.491 40.496 38.000 0.008 0.000 1.259 78 I HN -0.222 nan 8.210 nan 0.000 0.434 79 P HA 0.130 nan 4.420 nan 0.000 0.271 79 P C 0.507 177.723 177.300 -0.140 0.000 1.216 79 P CA -0.127 62.928 63.100 -0.076 0.000 0.776 79 P CB 1.219 32.883 31.700 -0.060 0.000 0.881 80 c N 1.871 120.316 118.600 -0.257 0.000 2.411 80 c HA -0.144 4.417 4.570 -0.014 0.000 0.279 80 c C 2.992 176.799 174.090 -0.471 0.000 1.288 80 c CA 1.922 57.926 56.329 -0.541 0.000 1.764 80 c CB -1.849 39.970 42.510 -1.152 0.000 1.974 80 c HN 0.739 nan 8.230 nan 0.000 0.498 81 S N 1.764 117.290 115.700 -0.289 0.000 2.419 81 S HA -0.140 4.322 4.470 -0.014 0.000 0.235 81 S C 1.899 176.461 174.600 -0.064 0.000 1.019 81 S CA 1.411 59.535 58.200 -0.127 0.000 0.982 81 S CB -0.503 62.659 63.200 -0.063 0.000 0.789 81 S HN 0.652 nan 8.310 nan 0.000 0.490 82 A N 1.507 124.287 122.820 -0.067 0.000 2.125 82 A HA 0.217 4.528 4.320 -0.014 0.000 0.219 82 A C 2.084 179.660 177.584 -0.014 0.000 1.156 82 A CA 1.068 53.087 52.037 -0.030 0.000 0.671 82 A CB -0.710 18.273 19.000 -0.028 0.000 0.794 82 A HN 0.613 nan 8.150 nan 0.000 0.459 83 L N -1.020 120.191 121.223 -0.019 0.000 2.591 83 L HA 0.151 4.482 4.340 -0.014 0.000 0.228 83 L C 1.006 177.921 176.870 0.075 0.000 1.133 83 L CA 0.113 54.971 54.840 0.030 0.000 0.880 83 L CB -0.061 42.036 42.059 0.063 0.000 1.033 83 L HN 0.299 nan 8.230 nan 0.000 0.450 84 L N -1.053 120.211 121.223 0.068 0.000 2.818 84 L HA 0.195 4.526 4.340 -0.014 0.000 0.243 84 L C 0.968 177.882 176.870 0.074 0.000 1.185 84 L CA -0.124 54.775 54.840 0.098 0.000 0.988 84 L CB 0.376 42.510 42.059 0.124 0.000 1.292 84 L HN 0.093 nan 8.230 nan 0.000 0.519 85 S N -1.218 114.517 115.700 0.059 0.000 2.632 85 S HA 0.196 4.657 4.470 -0.014 0.000 0.271 85 S C 1.291 175.937 174.600 0.076 0.000 1.260 85 S CA -0.396 57.834 58.200 0.051 0.000 1.010 85 S CB 1.706 64.926 63.200 0.033 0.000 0.965 85 S HN 0.183 nan 8.310 nan 0.000 0.534 86 S N 1.526 117.267 115.700 0.068 0.000 2.461 86 S HA 0.008 4.469 4.470 -0.014 0.000 0.228 86 S C 0.349 175.033 174.600 0.141 0.000 1.005 86 S CA 0.608 58.859 58.200 0.085 0.000 0.942 86 S CB -0.386 62.826 63.200 0.019 0.000 0.776 86 S HN 0.885 nan 8.310 nan 0.000 0.514 87 D N 1.077 121.537 120.400 0.100 0.000 2.264 87 D HA 0.185 4.816 4.640 -0.014 0.000 0.250 87 D C 0.954 177.283 176.300 0.049 0.000 1.113 87 D CA -0.403 53.656 54.000 0.099 0.000 0.871 87 D CB 0.573 41.409 40.800 0.060 0.000 1.167 87 D HN 0.266 nan 8.370 nan 0.000 0.447 88 I N 0.351 120.910 120.570 -0.017 0.000 3.793 88 I HA 0.088 4.250 4.170 -0.014 0.000 0.315 88 I C 1.132 177.062 176.117 -0.311 0.000 1.275 88 I CA -0.322 60.874 61.300 -0.173 0.000 1.214 88 I CB -0.166 37.651 38.000 -0.305 0.000 1.018 88 I HN 0.212 nan 8.210 nan 0.000 0.439 89 T N 1.969 116.358 114.554 -0.275 0.000 2.607 89 T HA -0.241 4.101 4.350 -0.014 0.000 0.267 89 T C 2.190 176.784 174.700 -0.177 0.000 1.049 89 T CA 2.255 64.192 62.100 -0.272 0.000 1.162 89 T CB -0.390 68.472 68.868 -0.011 0.000 0.863 89 T HN 0.620 nan 8.240 nan 0.000 0.424 90 A N 1.344 124.106 122.820 -0.096 0.000 1.883 90 A HA -0.136 4.175 4.320 -0.014 0.000 0.217 90 A C 2.645 180.181 177.584 -0.081 0.000 1.186 90 A CA 2.187 54.185 52.037 -0.065 0.000 0.624 90 A CB -1.032 17.949 19.000 -0.032 0.000 0.822 90 A HN 0.450 nan 8.150 nan 0.000 0.444 91 S N -0.559 115.085 115.700 -0.093 0.000 2.370 91 S HA -0.145 4.316 4.470 -0.014 0.000 0.226 91 S C 1.888 176.397 174.600 -0.152 0.000 1.033 91 S CA 1.523 59.672 58.200 -0.086 0.000 1.011 91 S CB -0.481 62.671 63.200 -0.080 0.000 0.852 91 S HN 0.359 nan 8.310 nan 0.000 0.457 92 V N 2.769 122.531 119.914 -0.253 0.000 2.358 92 V HA -0.136 3.975 4.120 -0.014 0.000 0.246 92 V C 2.086 178.006 176.094 -0.289 0.000 1.047 92 V CA 1.495 63.588 62.300 -0.344 0.000 1.035 92 V CB -0.771 30.772 31.823 -0.467 0.000 0.658 92 V HN 0.408 nan 8.190 nan 0.000 0.452 93 N N -0.557 118.021 118.700 -0.203 0.000 2.166 93 N HA -0.173 4.558 4.740 -0.014 0.000 0.186 93 N C 1.825 177.265 175.510 -0.117 0.000 1.019 93 N CA 1.740 54.702 53.050 -0.147 0.000 0.856 93 N CB -0.795 37.643 38.487 -0.082 0.000 0.993 93 N HN 0.557 nan 8.380 nan 0.000 0.426 94 c N 0.740 119.288 118.600 -0.088 0.000 2.486 94 c HA 0.236 4.797 4.570 -0.014 0.000 0.279 94 c C 2.752 176.777 174.090 -0.109 0.000 1.302 94 c CA 0.789 57.084 56.329 -0.056 0.000 1.720 94 c CB -1.183 41.327 42.510 -0.000 0.000 2.030 94 c HN 0.456 nan 8.230 nan 0.000 0.490 95 A N 0.628 123.406 122.820 -0.071 0.000 1.917 95 A HA -0.238 4.073 4.320 -0.014 0.000 0.219 95 A C 2.191 179.776 177.584 0.001 0.000 1.182 95 A CA 2.099 54.181 52.037 0.076 0.000 0.633 95 A CB -0.623 18.378 19.000 0.002 0.000 0.819 95 A HN 0.765 nan 8.150 nan 0.000 0.448 96 K N -0.595 119.668 120.400 -0.228 0.000 2.057 96 K HA -0.184 4.128 4.320 -0.014 0.000 0.207 96 K C 2.205 178.809 176.600 0.008 0.000 1.049 96 K CA 1.663 57.764 56.287 -0.310 0.000 0.931 96 K CB -0.131 32.003 32.500 -0.610 0.000 0.714 96 K HN 0.400 nan 8.250 nan 0.000 0.440 97 K N 1.755 122.135 120.400 -0.033 0.000 2.063 97 K HA -0.108 4.203 4.320 -0.014 0.000 0.208 97 K C 1.731 178.311 176.600 -0.034 0.000 1.048 97 K CA 1.364 57.668 56.287 0.028 0.000 0.928 97 K CB -0.292 32.243 32.500 0.057 0.000 0.713 97 K HN 0.092 nan 8.250 nan 0.000 0.442 98 I N -0.036 120.349 120.570 -0.309 0.000 2.179 98 I HA -0.252 3.909 4.170 -0.014 0.000 0.242 98 I C 2.049 178.052 176.117 -0.189 0.000 1.088 98 I CA 1.095 61.983 61.300 -0.686 0.000 1.357 98 I CB -0.232 37.113 38.000 -1.090 0.000 1.051 98 I HN -0.017 nan 8.210 nan 0.000 0.409 99 V N -0.054 119.882 119.914 0.036 0.000 2.626 99 V HA -0.207 3.904 4.120 -0.014 0.000 0.252 99 V C 2.386 178.587 176.094 0.178 0.000 1.067 99 V CA 1.753 64.163 62.300 0.183 0.000 1.081 99 V CB -0.154 31.924 31.823 0.425 0.000 0.686 99 V HN 0.354 nan 8.190 nan 0.000 0.468 100 S N -0.695 115.115 115.700 0.184 0.000 2.436 100 S HA -0.072 4.389 4.470 -0.014 0.000 0.228 100 S C 1.180 175.856 174.600 0.127 0.000 1.014 100 S CA 0.636 58.931 58.200 0.158 0.000 0.950 100 S CB -0.163 63.142 63.200 0.175 0.000 0.784 100 S HN 0.524 nan 8.310 nan 0.000 0.504 101 D N 0.866 121.353 120.400 0.146 0.000 2.690 101 D HA 0.356 4.987 4.640 -0.014 0.000 0.236 101 D C 1.038 177.417 176.300 0.132 0.000 1.218 101 D CA 0.170 54.277 54.000 0.178 0.000 0.829 101 D CB -0.362 40.639 40.800 0.334 0.000 1.009 101 D HN 0.370 nan 8.370 nan 0.000 0.482 102 G N 0.901 109.754 108.800 0.088 0.000 2.143 102 G HA2 -0.268 3.683 3.960 -0.014 0.000 0.248 102 G HA3 -0.268 3.683 3.960 -0.014 0.000 0.248 102 G C 0.117 175.037 174.900 0.034 0.000 0.991 102 G CA -0.361 44.772 45.100 0.056 0.000 0.689 102 G HN 0.408 nan 8.290 nan 0.000 0.522 103 N N 0.191 118.907 118.700 0.026 0.000 2.370 103 N HA 0.597 5.328 4.740 -0.014 0.000 0.303 103 N C 0.754 176.259 175.510 -0.008 0.000 1.103 103 N CA -0.054 52.977 53.050 -0.031 0.000 0.848 103 N CB 1.964 40.381 38.487 -0.117 0.000 1.235 103 N HN 0.262 nan 8.380 nan 0.000 0.496 104 G N 0.003 108.789 108.800 -0.023 0.000 2.574 104 G HA2 0.206 4.158 3.960 -0.014 0.000 0.248 104 G HA3 0.206 4.158 3.960 -0.014 0.000 0.248 104 G C 0.813 175.553 174.900 -0.268 0.000 1.422 104 G CA -0.385 44.709 45.100 -0.010 0.000 1.051 104 G HN 0.469 nan 8.290 nan 0.000 0.560 105 M N 0.172 119.346 119.600 -0.709 0.000 2.619 105 M HA 0.002 4.474 4.480 -0.014 0.000 0.251 105 M C 1.738 177.784 176.300 -0.424 0.000 1.106 105 M CA 0.408 55.110 55.300 -0.996 0.000 1.086 105 M CB -0.278 30.866 32.600 -2.426 0.000 1.465 105 M HN 0.419 nan 8.290 nan 0.000 0.506 106 N N 1.298 119.889 118.700 -0.181 0.000 2.520 106 N HA -0.061 4.670 4.740 -0.014 0.000 0.185 106 N C 1.552 177.046 175.510 -0.026 0.000 1.068 106 N CA 1.030 54.136 53.050 0.093 0.000 0.911 106 N CB -0.266 38.285 38.487 0.106 0.000 0.961 106 N HN 0.309 nan 8.380 nan 0.000 0.446 107 A N -0.340 122.353 122.820 -0.211 0.000 2.216 107 A HA -0.074 4.237 4.320 -0.014 0.000 0.214 107 A C -0.026 177.257 177.584 -0.501 0.000 1.160 107 A CA 0.412 52.188 52.037 -0.435 0.000 0.725 107 A CB -0.174 18.411 19.000 -0.692 0.000 0.784 107 A HN 0.296 nan 8.150 nan 0.000 0.472 108 W N 0.671 121.933 121.300 -0.065 0.000 2.278 108 W HA 0.360 5.012 4.660 -0.014 0.000 0.317 108 W C 1.208 177.770 176.519 0.070 0.000 1.030 108 W CA -0.437 56.904 57.345 -0.008 0.000 1.334 108 W CB 0.949 30.389 29.460 -0.034 0.000 1.215 108 W HN 0.145 nan 8.180 nan 0.000 0.405 109 V N 2.107 122.130 119.914 0.182 0.000 2.392 109 V HA -0.288 3.823 4.120 -0.014 0.000 0.249 109 V C 1.907 178.079 176.094 0.129 0.000 1.059 109 V CA 2.578 64.954 62.300 0.125 0.000 1.051 109 V CB -0.981 30.883 31.823 0.068 0.000 0.658 109 V HN 0.459 nan 8.190 nan 0.000 0.455 110 A N -0.651 122.269 122.820 0.166 0.000 1.969 110 A HA -0.159 4.152 4.320 -0.014 0.000 0.218 110 A C 1.897 179.536 177.584 0.092 0.000 1.169 110 A CA 1.632 53.730 52.037 0.102 0.000 0.635 110 A CB -1.060 18.026 19.000 0.144 0.000 0.810 110 A HN 0.889 nan 8.150 nan 0.000 0.445 111 W N 0.624 121.935 121.300 0.019 0.000 2.378 111 W HA -0.159 4.492 4.660 -0.016 0.000 0.313 111 W C 2.416 178.908 176.519 -0.045 0.000 1.197 111 W CA 2.004 59.323 57.345 -0.044 0.000 1.304 111 W CB -0.222 29.191 29.460 -0.078 0.000 1.148 111 W HN 0.270 nan 8.180 nan 0.000 0.494 112 R N 0.239 120.854 120.500 0.192 0.000 2.091 112 R HA -0.205 4.126 4.340 -0.014 0.000 0.238 112 R C 1.667 177.838 176.300 -0.216 0.000 1.136 112 R CA 2.005 58.088 56.100 -0.027 0.000 0.959 112 R CB -0.641 29.758 30.300 0.164 0.000 0.856 112 R HN 0.210 nan 8.270 nan 0.000 0.437 113 N N -0.088 118.516 118.700 -0.159 0.000 2.395 113 N HA -0.015 4.716 4.740 -0.014 0.000 0.175 113 N C 0.992 176.336 175.510 -0.277 0.000 1.029 113 N CA 0.885 53.826 53.050 -0.182 0.000 0.897 113 N CB 0.238 38.651 38.487 -0.123 0.000 0.991 113 N HN 0.291 nan 8.380 nan 0.000 0.441 114 R N -1.459 118.824 120.500 -0.362 0.000 2.509 114 R HA 0.346 4.677 4.340 -0.014 0.000 0.297 114 R C 0.694 176.756 176.300 -0.397 0.000 0.951 114 R CA 0.040 55.840 56.100 -0.500 0.000 1.103 114 R CB 0.526 30.227 30.300 -0.998 0.000 1.283 114 R HN 0.143 nan 8.270 nan 0.000 0.534 115 c N 0.376 118.703 118.600 -0.455 0.000 2.544 115 c HA 0.173 4.735 4.570 -0.014 0.000 0.475 115 c C 1.007 174.724 174.090 -0.621 0.000 1.360 115 c CA -0.441 55.624 56.329 -0.441 0.000 2.555 115 c CB 0.181 42.384 42.510 -0.511 0.000 3.012 115 c HN 0.272 nan 8.230 nan 0.000 0.552 116 K N 1.304 121.035 120.400 -1.114 0.000 2.504 116 K HA 0.265 4.576 4.320 -0.014 0.000 0.278 116 K C 1.209 177.563 176.600 -0.410 0.000 1.025 116 K CA 1.387 57.090 56.287 -0.973 0.000 1.093 116 K CB -0.233 31.676 32.500 -0.985 0.000 0.873 116 K HN 0.702 nan 8.250 nan 0.000 0.483 117 G N 2.377 111.038 108.800 -0.232 0.000 2.284 117 G HA2 -0.342 3.610 3.960 -0.014 0.000 0.247 117 G HA3 -0.342 3.610 3.960 -0.014 0.000 0.247 117 G C 0.333 175.188 174.900 -0.074 0.000 1.012 117 G CA 0.616 45.647 45.100 -0.116 0.000 0.618 117 G HN 0.886 nan 8.290 nan 0.000 0.521 118 T N -1.614 112.894 114.554 -0.077 0.000 2.770 118 T HA 0.489 4.831 4.350 -0.014 0.000 0.281 118 T C -0.014 174.711 174.700 0.040 0.000 0.981 118 T CA 0.394 62.490 62.100 -0.007 0.000 0.955 118 T CB 1.706 70.591 68.868 0.028 0.000 1.060 118 T HN 0.237 nan 8.240 nan 0.000 0.531 119 D N 1.333 121.768 120.400 0.059 0.000 2.468 119 D HA 0.137 4.768 4.640 -0.014 0.000 0.218 119 D C 1.586 177.965 176.300 0.132 0.000 1.155 119 D CA -0.469 53.571 54.000 0.068 0.000 0.924 119 D CB 0.848 41.663 40.800 0.025 0.000 1.029 119 D HN 0.506 nan 8.370 nan 0.000 0.515 120 V N 2.316 122.349 119.914 0.198 0.000 2.809 120 V HA -0.190 3.921 4.120 -0.014 0.000 0.256 120 V C 2.207 178.497 176.094 0.326 0.000 1.080 120 V CA 1.277 63.798 62.300 0.368 0.000 1.102 120 V CB -0.600 31.404 31.823 0.302 0.000 0.705 120 V HN 0.404 nan 8.190 nan 0.000 0.475 121 Q N 2.171 122.078 119.800 0.178 0.000 2.364 121 Q HA -0.013 4.318 4.340 -0.014 0.000 0.209 121 Q C 1.977 178.015 176.000 0.064 0.000 0.977 121 Q CA 1.992 57.870 55.803 0.126 0.000 0.885 121 Q CB -0.797 27.993 28.738 0.086 0.000 0.941 121 Q HN 0.700 nan 8.270 nan 0.000 0.464 122 A N -0.310 122.500 122.820 -0.018 0.000 1.978 122 A HA -0.153 4.158 4.320 -0.014 0.000 0.220 122 A C 1.572 179.018 177.584 -0.230 0.000 1.170 122 A CA 1.320 53.243 52.037 -0.191 0.000 0.636 122 A CB -1.145 17.613 19.000 -0.403 0.000 0.810 122 A HN 0.684 nan 8.150 nan 0.000 0.448 123 W N -0.015 121.329 121.300 0.074 0.000 2.595 123 W HA 0.085 4.735 4.660 -0.017 0.000 0.257 123 W C 1.683 178.243 176.519 0.069 0.000 1.267 123 W CA 0.892 58.289 57.345 0.086 0.000 1.300 123 W CB -0.142 29.385 29.460 0.113 0.000 1.120 123 W HN 0.511 nan 8.180 nan 0.000 0.618 124 I N -2.426 118.259 120.570 0.192 0.000 4.081 124 I HA 0.345 4.507 4.170 -0.014 0.000 0.333 124 I C 0.890 177.048 176.117 0.067 0.000 1.413 124 I CA -0.579 60.799 61.300 0.130 0.000 1.110 124 I CB -0.233 37.847 38.000 0.133 0.000 1.082 124 I HN -0.316 nan 8.210 nan 0.000 0.402 125 R N 2.143 122.664 120.500 0.035 0.000 2.401 125 R HA 0.346 4.677 4.340 -0.014 0.000 0.299 125 R C 1.169 177.470 176.300 0.002 0.000 1.064 125 R CA 1.364 57.468 56.100 0.007 0.000 1.000 125 R CB 0.469 30.754 30.300 -0.024 0.000 0.973 125 R HN 0.579 nan 8.270 nan 0.000 0.438 126 G N 2.721 111.525 108.800 0.006 0.000 2.217 126 G HA2 -0.286 3.666 3.960 -0.014 0.000 0.246 126 G HA3 -0.286 3.666 3.960 -0.014 0.000 0.246 126 G C 0.075 174.982 174.900 0.012 0.000 0.990 126 G CA 0.052 45.156 45.100 0.005 0.000 0.627 126 G HN 0.667 nan 8.290 nan 0.000 0.522 127 c N 1.690 120.302 118.600 0.020 0.000 2.534 127 c HA 0.617 5.178 4.570 -0.014 0.000 0.385 127 c C 1.168 175.270 174.090 0.020 0.000 1.264 127 c CA -0.754 55.588 56.329 0.023 0.000 2.342 127 c CB 0.598 43.128 42.510 0.033 0.000 2.564 127 c HN 0.477 nan 8.230 nan 0.000 0.603 128 R N 2.364 122.874 120.500 0.016 0.000 2.242 128 R HA 0.637 4.968 4.340 -0.014 0.000 0.334 128 R C -0.766 175.544 176.300 0.016 0.000 1.071 128 R CA 0.264 56.373 56.100 0.014 0.000 0.922 128 R CB 0.028 30.334 30.300 0.010 0.000 1.023 128 R HN 0.607 nan 8.270 nan 0.000 0.458 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.331 4.340 -0.014 0.000 0.249 129 L CA 0.000 54.852 54.840 0.019 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502