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 1pxu_1_A DATA FIRST_RESID 1 DATA SEQUENCE NcPERELQRR EEEANVVLTG TVEEIMNVDP VHHTYSCKVR VWRYLKGKDI DATA SEQUENCE VTHEILLDGG NKVVIGGFGD PLIcDNQVST GDTRIFFVNP APQYMWPAHR DATA SEQUENCE NELMLNSSLM RITLRNLEEV EHCVEEHRKL L 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.506 175.510 -0.006 0.000 1.280 1 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 1 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 2 c N 3.565 122.160 118.600 -0.008 0.000 2.264 2 c HA 0.521 5.089 4.570 -0.004 0.000 0.324 2 c C -1.973 172.108 174.090 -0.015 0.000 1.267 2 c CA -1.423 54.900 56.329 -0.010 0.000 1.618 2 c CB -0.257 42.248 42.510 -0.008 0.000 2.278 2 c HN 0.479 nan 8.230 nan 0.000 0.499 3 P HA 0.246 nan 4.420 nan 0.000 0.267 3 P C -0.942 176.342 177.300 -0.028 0.000 1.209 3 P CA 0.614 63.703 63.100 -0.019 0.000 0.763 3 P CB 0.858 32.549 31.700 -0.015 0.000 0.816 4 E N 2.451 122.629 120.200 -0.035 0.000 2.272 4 E HA 0.333 4.681 4.350 -0.004 0.000 0.269 4 E C -0.400 176.167 176.600 -0.054 0.000 0.877 4 E CA -0.866 55.504 56.400 -0.052 0.000 0.755 4 E CB 1.413 31.075 29.700 -0.064 0.000 1.192 4 E HN 0.212 nan 8.360 nan 0.000 0.422 5 R N 1.838 122.300 120.500 -0.064 0.000 2.811 5 R HA 0.110 4.447 4.340 -0.004 0.000 0.265 5 R C -0.056 176.204 176.300 -0.067 0.000 1.026 5 R CA 0.157 56.221 56.100 -0.060 0.000 1.142 5 R CB 0.287 30.548 30.300 -0.065 0.000 1.027 5 R HN 0.550 nan 8.270 nan 0.000 0.465 6 E N 1.199 121.370 120.200 -0.049 0.000 2.398 6 E HA -0.110 4.238 4.350 -0.004 0.000 0.263 6 E C 0.889 177.456 176.600 -0.055 0.000 1.046 6 E CA -0.361 56.014 56.400 -0.041 0.000 0.908 6 E CB 0.483 30.169 29.700 -0.022 0.000 0.963 6 E HN 0.334 nan 8.360 nan 0.000 0.431 7 L N 3.159 124.355 121.223 -0.045 0.000 2.043 7 L HA -0.310 4.027 4.340 -0.004 0.000 0.212 7 L C 2.375 179.238 176.870 -0.012 0.000 1.075 7 L CA 2.074 56.889 54.840 -0.041 0.000 0.752 7 L CB -0.595 41.469 42.059 0.009 0.000 0.891 7 L HN 0.705 nan 8.230 nan 0.000 0.432 8 Q N -0.568 119.231 119.800 -0.002 0.000 2.077 8 Q HA -0.312 4.025 4.340 -0.004 0.000 0.206 8 Q C 2.496 178.471 176.000 -0.041 0.000 0.989 8 Q CA 2.320 58.118 55.803 -0.008 0.000 0.853 8 Q CB -0.272 28.465 28.738 0.000 0.000 0.907 8 Q HN 0.584 nan 8.270 nan 0.000 0.418 9 R N -0.230 120.245 120.500 -0.042 0.000 2.075 9 R HA -0.088 4.249 4.340 -0.004 0.000 0.232 9 R C 2.356 178.625 176.300 -0.052 0.000 1.126 9 R CA 1.274 57.344 56.100 -0.050 0.000 0.963 9 R CB 0.004 30.279 30.300 -0.041 0.000 0.858 9 R HN 0.237 nan 8.270 nan 0.000 0.435 10 R N 0.186 120.647 120.500 -0.065 0.000 2.081 10 R HA -0.121 4.216 4.340 -0.004 0.000 0.235 10 R C 2.259 178.600 176.300 0.069 0.000 1.131 10 R CA 1.294 57.345 56.100 -0.081 0.000 0.960 10 R CB -0.287 29.844 30.300 -0.282 0.000 0.856 10 R HN 0.288 nan 8.270 nan 0.000 0.436 11 E N 1.347 121.614 120.200 0.111 0.000 2.150 11 E HA -0.225 4.123 4.350 -0.004 0.000 0.193 11 E C 1.634 178.231 176.600 -0.005 0.000 0.985 11 E CA 1.265 57.767 56.400 0.170 0.000 0.814 11 E CB 0.143 29.907 29.700 0.107 0.000 0.752 11 E HN 0.364 nan 8.360 nan 0.000 0.466 12 E N 0.187 120.317 120.200 -0.117 0.000 2.106 12 E HA -0.144 4.204 4.350 -0.004 0.000 0.192 12 E C 1.274 177.835 176.600 -0.067 0.000 0.984 12 E CA 0.909 57.180 56.400 -0.215 0.000 0.806 12 E CB 0.124 29.696 29.700 -0.214 0.000 0.750 12 E HN 0.292 nan 8.360 nan 0.000 0.458 13 E N -0.437 119.756 120.200 -0.013 0.000 2.489 13 E HA 0.143 4.490 4.350 -0.004 0.000 0.193 13 E C -0.492 176.140 176.600 0.053 0.000 1.057 13 E CA -0.147 56.263 56.400 0.016 0.000 0.866 13 E CB 1.007 30.711 29.700 0.006 0.000 0.916 13 E HN 0.086 nan 8.360 nan 0.000 0.500 14 A N 1.188 124.062 122.820 0.090 0.000 2.311 14 A HA 0.292 4.610 4.320 -0.004 0.000 0.306 14 A C 0.262 177.889 177.584 0.072 0.000 1.189 14 A CA -0.739 51.368 52.037 0.116 0.000 0.791 14 A CB 0.570 19.721 19.000 0.251 0.000 1.172 14 A HN 0.003 nan 8.150 nan 0.000 0.481 15 N N 0.722 119.453 118.700 0.052 0.000 2.457 15 N HA 0.007 4.744 4.740 -0.004 0.000 0.180 15 N C -0.084 175.443 175.510 0.029 0.000 1.050 15 N CA 0.983 54.058 53.050 0.041 0.000 0.906 15 N CB 0.481 38.989 38.487 0.036 0.000 0.968 15 N HN 0.426 nan 8.380 nan 0.000 0.445 16 V N 1.124 121.054 119.914 0.028 0.000 2.709 16 V HA 0.425 4.542 4.120 -0.004 0.000 0.308 16 V C -0.466 175.616 176.094 -0.020 0.000 1.062 16 V CA -0.733 61.583 62.300 0.027 0.000 0.901 16 V CB 2.752 34.608 31.823 0.055 0.000 1.003 16 V HN -0.301 nan 8.190 nan 0.000 0.425 17 V N 5.927 125.808 119.914 -0.055 0.000 2.569 17 V HA 0.685 4.802 4.120 -0.004 0.000 0.301 17 V C -0.796 175.250 176.094 -0.080 0.000 1.044 17 V CA -0.485 61.687 62.300 -0.213 0.000 0.874 17 V CB 1.602 33.149 31.823 -0.461 0.000 1.002 17 V HN 0.813 nan 8.190 nan 0.000 0.424 18 L N 2.367 123.567 121.223 -0.039 0.000 2.403 18 L HA 1.066 5.403 4.340 -0.004 0.000 0.253 18 L C -0.127 176.810 176.870 0.111 0.000 1.045 18 L CA -0.578 54.234 54.840 -0.047 0.000 0.845 18 L CB 2.117 44.057 42.059 -0.199 0.000 1.447 18 L HN 0.628 nan 8.230 nan 0.000 0.411 19 T N -2.133 112.472 114.554 0.085 0.000 2.885 19 T HA 0.994 5.341 4.350 -0.004 0.000 0.285 19 T C -0.041 174.822 174.700 0.271 0.000 1.019 19 T CA -0.153 62.093 62.100 0.243 0.000 1.010 19 T CB 1.502 70.545 68.868 0.292 0.000 1.022 19 T HN 1.467 nan 8.240 nan 0.000 0.466 20 G N 0.440 109.475 108.800 0.391 0.000 2.441 20 G HA2 0.537 4.494 3.960 -0.004 0.000 0.294 20 G HA3 0.537 4.494 3.960 -0.004 0.000 0.294 20 G C -1.370 173.710 174.900 0.299 0.000 1.393 20 G CA -0.854 44.420 45.100 0.291 0.000 0.796 20 G HN 0.815 nan 8.290 nan 0.000 0.494 21 T N 0.505 115.160 114.554 0.169 0.000 2.807 21 T HA 0.512 4.860 4.350 -0.004 0.000 0.279 21 T C 0.068 174.829 174.700 0.101 0.000 0.993 21 T CA -0.358 61.818 62.100 0.126 0.000 0.970 21 T CB 1.730 70.634 68.868 0.061 0.000 0.950 21 T HN 0.549 nan 8.240 nan 0.000 0.441 22 V N 4.214 124.195 119.914 0.112 0.000 2.439 22 V HA 0.104 4.221 4.120 -0.004 0.000 0.271 22 V C 1.223 177.331 176.094 0.022 0.000 1.040 22 V CA 0.327 62.662 62.300 0.058 0.000 1.002 22 V CB 0.340 32.188 31.823 0.042 0.000 1.000 22 V HN 0.946 nan 8.190 nan 0.000 0.477 23 E N 3.072 123.277 120.200 0.009 0.000 2.201 23 E HA 0.127 4.474 4.350 -0.004 0.000 0.193 23 E C 0.649 177.247 176.600 -0.003 0.000 0.957 23 E CA 0.301 56.703 56.400 0.003 0.000 0.858 23 E CB 0.815 30.517 29.700 0.003 0.000 0.816 23 E HN 0.794 nan 8.360 nan 0.000 0.475 24 E N 0.511 120.709 120.200 -0.005 0.000 2.335 24 E HA 0.264 4.612 4.350 -0.004 0.000 0.280 24 E C -1.393 175.206 176.600 -0.001 0.000 0.918 24 E CA -0.369 56.027 56.400 -0.006 0.000 0.765 24 E CB 1.566 31.264 29.700 -0.002 0.000 1.218 24 E HN -0.053 nan 8.360 nan 0.000 0.425 25 I N 5.504 126.069 120.570 -0.008 0.000 2.371 25 I HA 0.192 4.359 4.170 -0.004 0.000 0.290 25 I C 0.790 176.922 176.117 0.025 0.000 1.028 25 I CA -0.159 61.145 61.300 0.007 0.000 1.345 25 I CB 0.733 38.704 38.000 -0.048 0.000 1.407 25 I HN 0.480 nan 8.210 nan 0.000 0.501 26 M N 4.963 124.606 119.600 0.071 0.000 2.365 26 M HA 0.332 4.810 4.480 -0.004 0.000 0.222 26 M C 0.282 176.629 176.300 0.078 0.000 0.878 26 M CA -0.789 54.549 55.300 0.063 0.000 1.637 26 M CB 0.074 32.716 32.600 0.069 0.000 1.178 26 M HN 0.511 nan 8.290 nan 0.000 0.828 27 N N 0.652 119.396 118.700 0.074 0.000 2.354 27 N HA 0.229 4.967 4.740 -0.004 0.000 0.246 27 N C -1.026 174.565 175.510 0.134 0.000 1.285 27 N CA -0.245 52.849 53.050 0.074 0.000 0.925 27 N CB 0.838 39.348 38.487 0.038 0.000 1.174 27 N HN 0.305 nan 8.380 nan 0.000 0.478 28 V N -0.071 119.912 119.914 0.115 0.000 2.713 28 V HA 0.129 4.246 4.120 -0.004 0.000 0.307 28 V C -0.171 175.999 176.094 0.125 0.000 1.052 28 V CA -0.610 61.786 62.300 0.160 0.000 0.967 28 V CB 1.375 33.271 31.823 0.123 0.000 1.019 28 V HN 0.775 nan 8.190 nan 0.000 0.459 29 D N 4.906 125.405 120.400 0.165 0.000 2.454 29 D HA 0.332 4.969 4.640 -0.004 0.000 0.225 29 D C -1.409 174.940 176.300 0.081 0.000 1.081 29 D CA -2.149 51.936 54.000 0.142 0.000 0.864 29 D CB 1.903 42.868 40.800 0.274 0.000 1.040 29 D HN 0.216 nan 8.370 nan 0.000 0.517 30 P HA -0.127 nan 4.420 nan 0.000 0.222 30 P C 1.324 178.472 177.300 -0.254 0.000 1.147 30 P CA 0.406 63.460 63.100 -0.077 0.000 0.790 30 P CB 0.625 32.311 31.700 -0.023 0.000 0.780 31 V N -0.203 119.627 119.914 -0.140 0.000 2.407 31 V HA -0.132 3.985 4.120 -0.004 0.000 0.245 31 V C 1.836 177.660 176.094 -0.451 0.000 1.041 31 V CA 1.885 64.040 62.300 -0.242 0.000 1.040 31 V CB -1.533 30.232 31.823 -0.097 0.000 0.671 31 V HN 0.178 nan 8.190 nan 0.000 0.455 32 H N -1.761 117.218 119.070 -0.151 0.000 2.652 32 H HA 0.297 4.850 4.556 -0.005 0.000 0.274 32 H C 0.176 175.541 175.328 0.062 0.000 1.021 32 H CA -0.459 55.583 56.048 -0.011 0.000 1.187 32 H CB -0.262 29.543 29.762 0.071 0.000 1.505 32 H HN 0.604 nan 8.280 nan 0.000 0.530 33 H N -0.054 119.130 119.070 0.191 0.000 2.750 33 H HA -0.150 4.403 4.556 -0.004 0.000 0.327 33 H C -0.114 175.332 175.328 0.196 0.000 1.199 33 H CA 0.854 57.001 56.048 0.164 0.000 1.149 33 H CB -1.855 27.978 29.762 0.117 0.000 1.543 33 H HN 0.556 nan 8.280 nan 0.000 0.427 34 T N -2.239 112.477 114.554 0.269 0.000 2.812 34 T HA 0.721 5.069 4.350 -0.004 0.000 0.294 34 T C -0.581 174.315 174.700 0.326 0.000 1.159 34 T CA -0.717 61.529 62.100 0.243 0.000 1.008 34 T CB 2.598 71.531 68.868 0.109 0.000 1.289 34 T HN 0.439 nan 8.240 nan 0.000 0.514 35 Y N -1.622 118.813 120.300 0.225 0.000 2.609 35 Y HA 0.864 5.411 4.550 -0.006 0.000 0.342 35 Y C -0.698 175.394 175.900 0.320 0.000 1.058 35 Y CA -1.217 57.014 58.100 0.219 0.000 1.055 35 Y CB 1.275 39.828 38.460 0.155 0.000 1.292 35 Y HN 0.742 nan 8.280 nan 0.000 0.476 36 S N 0.146 116.088 115.700 0.403 0.000 2.648 36 S HA 0.827 5.295 4.470 -0.004 0.000 0.305 36 S C -1.272 173.504 174.600 0.293 0.000 1.094 36 S CA -0.540 57.865 58.200 0.343 0.000 0.983 36 S CB 1.607 64.945 63.200 0.231 0.000 1.101 36 S HN 0.820 nan 8.310 nan 0.000 0.514 37 C N 1.142 120.581 119.300 0.231 0.000 2.994 37 C HA 0.565 5.022 4.460 -0.004 0.000 0.305 37 C C -0.351 174.676 174.990 0.063 0.000 1.251 37 C CA -1.069 58.004 59.018 0.092 0.000 1.478 37 C CB 1.695 29.394 27.740 -0.069 0.000 1.922 37 C HN 0.900 nan 8.230 nan 0.000 0.472 38 K N 1.407 121.820 120.400 0.022 0.000 2.201 38 K HA 0.700 5.017 4.320 -0.004 0.000 0.278 38 K C -1.293 175.296 176.600 -0.018 0.000 1.027 38 K CA -0.132 56.156 56.287 0.001 0.000 0.909 38 K CB 0.788 33.288 32.500 0.000 0.000 1.062 38 K HN 0.550 nan 8.250 nan 0.000 0.465 39 V N 4.870 124.755 119.914 -0.049 0.000 2.531 39 V HA 0.336 4.453 4.120 -0.004 0.000 0.301 39 V C -0.350 175.711 176.094 -0.055 0.000 1.034 39 V CA -0.940 61.315 62.300 -0.075 0.000 0.865 39 V CB 1.583 33.267 31.823 -0.232 0.000 0.995 39 V HN 0.746 nan 8.190 nan 0.000 0.424 40 R N 3.823 124.316 120.500 -0.013 0.000 2.210 40 R HA 0.518 4.855 4.340 -0.004 0.000 0.338 40 R C -0.863 175.446 176.300 0.015 0.000 1.062 40 R CA -0.323 55.780 56.100 0.006 0.000 0.902 40 R CB 0.954 31.271 30.300 0.027 0.000 1.050 40 R HN 0.574 nan 8.270 nan 0.000 0.461 41 V N 6.189 126.089 119.914 -0.025 0.000 2.637 41 V HA -0.014 4.103 4.120 -0.004 0.000 0.296 41 V C 0.521 176.633 176.094 0.030 0.000 1.046 41 V CA -0.091 62.165 62.300 -0.074 0.000 1.066 41 V CB 1.091 32.763 31.823 -0.252 0.000 0.968 41 V HN 0.918 nan 8.190 nan 0.000 0.483 42 W N 5.488 126.710 121.300 -0.129 0.000 2.783 42 W HA 0.322 4.978 4.660 -0.006 0.000 0.287 42 W C 0.874 177.330 176.519 -0.105 0.000 1.085 42 W CA 0.212 57.509 57.345 -0.079 0.000 1.646 42 W CB 0.321 29.758 29.460 -0.039 0.000 1.135 42 W HN 0.388 nan 8.180 nan 0.000 0.548 43 R N -0.599 119.651 120.500 -0.416 0.000 2.668 43 R HA 0.258 4.595 4.340 -0.004 0.000 0.272 43 R C -1.934 174.119 176.300 -0.412 0.000 1.019 43 R CA -0.872 54.876 56.100 -0.587 0.000 0.894 43 R CB 2.013 31.708 30.300 -1.008 0.000 1.228 43 R HN -0.188 nan 8.270 nan 0.000 0.460 44 Y N 2.171 122.362 120.300 -0.182 0.000 2.308 44 Y HA 0.244 4.790 4.550 -0.005 0.000 0.329 44 Y C 1.238 177.066 175.900 -0.119 0.000 1.111 44 Y CA -0.389 57.642 58.100 -0.116 0.000 1.179 44 Y CB 1.041 39.440 38.460 -0.103 0.000 1.201 44 Y HN 0.398 nan 8.280 nan 0.000 0.483 45 L N 1.910 123.151 121.223 0.030 0.000 2.590 45 L HA 0.285 4.622 4.340 -0.004 0.000 0.227 45 L C 0.278 177.145 176.870 -0.005 0.000 1.099 45 L CA 0.329 55.161 54.840 -0.014 0.000 0.872 45 L CB 0.398 42.424 42.059 -0.056 0.000 1.088 45 L HN 0.519 nan 8.230 nan 0.000 0.479 46 K N -0.778 119.635 120.400 0.022 0.000 2.589 46 K HA 0.360 4.677 4.320 -0.004 0.000 0.265 46 K C -0.029 176.584 176.600 0.022 0.000 0.935 46 K CA 0.173 56.465 56.287 0.008 0.000 0.850 46 K CB 1.660 34.150 32.500 -0.018 0.000 1.372 46 K HN -0.030 nan 8.250 nan 0.000 0.420 47 G N 3.251 112.045 108.800 -0.011 0.000 2.160 47 G HA2 -0.317 3.640 3.960 -0.004 0.000 0.251 47 G HA3 -0.317 3.640 3.960 -0.004 0.000 0.251 47 G C 0.603 175.420 174.900 -0.139 0.000 1.008 47 G CA 0.852 45.930 45.100 -0.038 0.000 0.724 47 G HN 0.725 nan 8.290 nan 0.000 0.514 48 K N 0.520 120.776 120.400 -0.241 0.000 2.103 48 K HA -0.190 4.127 4.320 -0.004 0.000 0.207 48 K C 2.319 178.655 176.600 -0.439 0.000 1.048 48 K CA 2.038 57.964 56.287 -0.602 0.000 0.930 48 K CB -0.189 31.976 32.500 -0.557 0.000 0.716 48 K HN 0.512 nan 8.250 nan 0.000 0.444 49 D N 0.530 120.784 120.400 -0.243 0.000 2.219 49 D HA -0.179 4.458 4.640 -0.004 0.000 0.205 49 D C 1.914 178.142 176.300 -0.119 0.000 0.970 49 D CA 0.966 54.857 54.000 -0.181 0.000 0.851 49 D CB -0.405 40.370 40.800 -0.041 0.000 0.943 49 D HN 0.370 nan 8.370 nan 0.000 0.488 50 I N 0.363 120.882 120.570 -0.084 0.000 2.202 50 I HA -0.209 3.958 4.170 -0.004 0.000 0.242 50 I C 2.460 178.542 176.117 -0.058 0.000 1.091 50 I CA 0.582 61.868 61.300 -0.022 0.000 1.368 50 I CB -0.054 37.940 38.000 -0.010 0.000 1.058 50 I HN -0.084 nan 8.210 nan 0.000 0.410 51 V N 0.574 120.407 119.914 -0.135 0.000 2.343 51 V HA -0.276 3.841 4.120 -0.004 0.000 0.247 51 V C 2.499 178.498 176.094 -0.159 0.000 1.051 51 V CA 2.413 64.640 62.300 -0.122 0.000 1.036 51 V CB -0.942 30.791 31.823 -0.151 0.000 0.654 51 V HN 0.470 nan 8.190 nan 0.000 0.451 52 T N -1.054 113.325 114.554 -0.291 0.000 2.759 52 T HA -0.199 4.148 4.350 -0.004 0.000 0.269 52 T C 1.682 176.176 174.700 -0.343 0.000 1.042 52 T CA 1.644 63.525 62.100 -0.366 0.000 1.140 52 T CB -0.308 68.227 68.868 -0.555 0.000 0.864 52 T HN 0.565 nan 8.240 nan 0.000 0.455 53 H N 0.392 119.432 119.070 -0.050 0.000 2.595 53 H HA 0.253 4.806 4.556 -0.005 0.000 0.265 53 H C 1.526 176.853 175.328 -0.003 0.000 0.953 53 H CA 0.550 56.584 56.048 -0.025 0.000 1.197 53 H CB 0.445 30.192 29.762 -0.025 0.000 1.438 53 H HN 0.539 nan 8.280 nan 0.000 0.531 54 E N 0.195 120.449 120.200 0.089 0.000 2.562 54 E HA 0.181 4.528 4.350 -0.004 0.000 0.214 54 E C -0.166 176.474 176.600 0.066 0.000 0.979 54 E CA 0.041 56.495 56.400 0.090 0.000 1.002 54 E CB 1.566 31.322 29.700 0.094 0.000 1.048 54 E HN 0.092 nan 8.360 nan 0.000 0.488 55 I N 1.875 122.460 120.570 0.024 0.000 2.498 55 I HA 0.285 4.452 4.170 -0.004 0.000 0.290 55 I C -0.345 175.767 176.117 -0.009 0.000 1.032 55 I CA -0.777 60.526 61.300 0.006 0.000 1.073 55 I CB 1.861 39.863 38.000 0.003 0.000 1.251 55 I HN -0.004 nan 8.210 nan 0.000 0.426 56 L N 6.233 127.444 121.223 -0.019 0.000 2.283 56 L HA 0.348 4.685 4.340 -0.004 0.000 0.287 56 L C -0.007 176.851 176.870 -0.021 0.000 1.073 56 L CA -0.363 54.465 54.840 -0.021 0.000 0.822 56 L CB 0.523 42.564 42.059 -0.030 0.000 1.186 56 L HN 0.350 nan 8.230 nan 0.000 0.436 57 L N 2.854 124.069 121.223 -0.014 0.000 2.417 57 L HA 0.208 4.545 4.340 -0.004 0.000 0.268 57 L C 0.071 176.936 176.870 -0.008 0.000 1.158 57 L CA -0.284 54.552 54.840 -0.005 0.000 0.819 57 L CB 0.870 42.932 42.059 0.006 0.000 1.112 57 L HN 0.508 nan 8.230 nan 0.000 0.458 58 D N 1.370 121.766 120.400 -0.007 0.000 2.233 58 D HA 0.391 5.029 4.640 -0.004 0.000 0.240 58 D C 0.892 177.191 176.300 -0.001 0.000 1.074 58 D CA 0.346 54.341 54.000 -0.008 0.000 0.838 58 D CB 1.459 42.252 40.800 -0.012 0.000 1.124 58 D HN 0.697 nan 8.370 nan 0.000 0.475 59 G N 2.615 111.415 108.800 -0.000 0.000 2.180 59 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.263 59 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.263 59 G C 1.178 176.083 174.900 0.009 0.000 0.989 59 G CA 0.713 45.815 45.100 0.004 0.000 0.692 59 G HN 1.692 nan 8.290 nan 0.000 0.526 60 G N -0.098 108.707 108.800 0.008 0.000 2.328 60 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.256 60 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.256 60 G C 0.824 175.740 174.900 0.027 0.000 1.014 60 G CA 1.322 46.430 45.100 0.013 0.000 0.620 60 G HN 2.170 nan 8.290 nan 0.000 0.530 61 N N -0.479 118.237 118.700 0.026 0.000 2.307 61 N HA 0.194 4.931 4.740 -0.004 0.000 0.248 61 N C -0.190 175.330 175.510 0.017 0.000 1.322 61 N CA -0.064 53.006 53.050 0.034 0.000 0.861 61 N CB 0.364 38.873 38.487 0.037 0.000 1.303 61 N HN 0.447 nan 8.380 nan 0.000 0.498 62 K N 0.766 121.172 120.400 0.010 0.000 2.345 62 K HA 0.565 4.883 4.320 -0.004 0.000 0.255 62 K C -0.550 176.043 176.600 -0.011 0.000 0.934 62 K CA -0.871 55.413 56.287 -0.006 0.000 0.801 62 K CB 2.979 35.477 32.500 -0.005 0.000 1.137 62 K HN 0.057 nan 8.250 nan 0.000 0.424 63 V N -1.069 118.827 119.914 -0.029 0.000 3.126 63 V HA 0.640 4.757 4.120 -0.004 0.000 0.314 63 V C -0.623 175.447 176.094 -0.041 0.000 1.138 63 V CA -0.953 61.328 62.300 -0.032 0.000 1.034 63 V CB 1.963 33.767 31.823 -0.032 0.000 1.075 63 V HN 0.384 nan 8.190 nan 0.000 0.442 64 V N 2.723 122.620 119.914 -0.029 0.000 2.435 64 V HA 0.562 4.679 4.120 -0.004 0.000 0.290 64 V C -0.211 175.880 176.094 -0.005 0.000 1.030 64 V CA -0.288 62.009 62.300 -0.005 0.000 0.881 64 V CB 1.338 33.163 31.823 0.004 0.000 0.983 64 V HN 0.747 nan 8.190 nan 0.000 0.445 65 I N 3.649 124.241 120.570 0.036 0.000 2.465 65 I HA 0.710 4.877 4.170 -0.004 0.000 0.291 65 I C 0.619 176.787 176.117 0.085 0.000 1.014 65 I CA -0.272 61.032 61.300 0.007 0.000 1.093 65 I CB 2.070 40.039 38.000 -0.051 0.000 1.267 65 I HN 0.730 nan 8.210 nan 0.000 0.431 66 G N 2.153 110.903 108.800 -0.083 0.000 2.735 66 G HA2 0.592 4.549 3.960 -0.004 0.000 0.301 66 G HA3 0.592 4.549 3.960 -0.004 0.000 0.301 66 G C 0.456 175.137 174.900 -0.365 0.000 1.279 66 G CA -0.258 44.779 45.100 -0.104 0.000 1.019 66 G HN 0.978 nan 8.290 nan 0.000 0.497 67 G N -1.808 106.805 108.800 -0.312 0.000 2.176 67 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.232 67 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.232 67 G C 0.262 174.940 174.900 -0.370 0.000 0.986 67 G CA -0.030 44.866 45.100 -0.340 0.000 0.643 67 G HN 0.597 nan 8.290 nan 0.000 0.522 68 F N 0.737 120.478 119.950 -0.349 0.000 2.563 68 F HA 0.401 4.925 4.527 -0.005 0.000 0.363 68 F C 1.797 177.330 175.800 -0.446 0.000 1.123 68 F CA 1.934 59.617 58.000 -0.529 0.000 1.307 68 F CB 1.108 39.434 39.000 -1.124 0.000 1.115 68 F HN 0.780 nan 8.300 nan 0.000 0.592 69 G N 1.298 110.113 108.800 0.025 0.000 2.175 69 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.244 69 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.244 69 G C -0.081 174.886 174.900 0.112 0.000 0.982 69 G CA -0.113 45.083 45.100 0.159 0.000 0.641 69 G HN 0.707 nan 8.290 nan 0.000 0.527 70 D N 1.222 121.649 120.400 0.045 0.000 2.434 70 D HA 0.310 4.948 4.640 -0.004 0.000 0.252 70 D C -0.289 176.039 176.300 0.046 0.000 1.185 70 D CA -1.490 52.537 54.000 0.045 0.000 0.886 70 D CB 1.106 41.900 40.800 -0.009 0.000 1.148 70 D HN 0.160 nan 8.370 nan 0.000 0.483 71 P HA -0.090 nan 4.420 nan 0.000 0.219 71 P C 1.419 178.733 177.300 0.024 0.000 1.146 71 P CA 0.821 63.945 63.100 0.040 0.000 0.808 71 P CB 0.193 31.916 31.700 0.038 0.000 0.779 72 L N -1.804 119.432 121.223 0.021 0.000 2.376 72 L HA 0.006 4.343 4.340 -0.004 0.000 0.219 72 L C 1.070 177.936 176.870 -0.006 0.000 1.133 72 L CA 0.422 55.267 54.840 0.008 0.000 0.816 72 L CB -0.358 41.708 42.059 0.011 0.000 0.933 72 L HN -0.048 nan 8.230 nan 0.000 0.449 73 I N -1.409 119.157 120.570 -0.007 0.000 2.354 73 I HA 0.072 4.239 4.170 -0.004 0.000 0.292 73 I C 0.959 177.071 176.117 -0.008 0.000 0.989 73 I CA -0.679 60.609 61.300 -0.020 0.000 1.188 73 I CB 1.871 39.851 38.000 -0.032 0.000 1.342 73 I HN 0.065 nan 8.210 nan 0.000 0.457 74 c N 2.708 121.297 118.600 -0.018 0.000 2.442 74 c HA -0.134 4.433 4.570 -0.004 0.000 0.279 74 c C 1.213 175.306 174.090 0.005 0.000 1.237 74 c CA 0.891 57.215 56.329 -0.009 0.000 1.722 74 c CB -0.705 41.792 42.510 -0.022 0.000 2.056 74 c HN 0.730 nan 8.230 nan 0.000 0.469 75 D N 0.972 121.371 120.400 -0.002 0.000 2.467 75 D HA 0.146 4.783 4.640 -0.004 0.000 0.220 75 D C 0.113 176.440 176.300 0.045 0.000 1.103 75 D CA -0.031 53.980 54.000 0.018 0.000 0.886 75 D CB -0.361 40.438 40.800 -0.001 0.000 1.025 75 D HN 0.754 nan 8.370 nan 0.000 0.514 76 N N 1.649 120.398 118.700 0.082 0.000 2.241 76 N HA 0.045 4.782 4.740 -0.004 0.000 0.238 76 N C -0.358 175.298 175.510 0.243 0.000 1.244 76 N CA -0.577 52.552 53.050 0.131 0.000 0.880 76 N CB 0.667 39.200 38.487 0.077 0.000 1.179 76 N HN 0.103 nan 8.380 nan 0.000 0.513 77 Q N 1.511 121.442 119.800 0.217 0.000 2.348 77 Q HA 0.525 4.862 4.340 -0.004 0.000 0.271 77 Q C -0.429 175.675 176.000 0.175 0.000 1.067 77 Q CA -0.843 55.110 55.803 0.250 0.000 0.839 77 Q CB 3.100 31.953 28.738 0.192 0.000 1.354 77 Q HN 0.195 nan 8.270 nan 0.000 0.447 78 V N -2.274 117.717 119.914 0.127 0.000 3.188 78 V HA 0.884 5.001 4.120 -0.004 0.000 0.305 78 V C -0.711 175.386 176.094 0.005 0.000 1.232 78 V CA -0.663 61.647 62.300 0.017 0.000 1.043 78 V CB 2.300 34.054 31.823 -0.116 0.000 1.068 78 V HN 0.702 nan 8.190 nan 0.000 0.439 79 S N -0.004 115.690 115.700 -0.011 0.000 2.632 79 S HA 0.656 5.123 4.470 -0.004 0.000 0.289 79 S C -0.234 174.353 174.600 -0.021 0.000 1.115 79 S CA -0.591 57.595 58.200 -0.023 0.000 0.889 79 S CB 1.900 65.090 63.200 -0.016 0.000 1.116 79 S HN 1.025 nan 8.310 nan 0.000 0.486 80 T N 1.994 116.532 114.554 -0.026 0.000 2.905 80 T HA 0.393 4.740 4.350 -0.004 0.000 0.299 80 T C 1.391 176.087 174.700 -0.006 0.000 1.024 80 T CA 1.502 63.592 62.100 -0.016 0.000 1.151 80 T CB -0.022 68.835 68.868 -0.019 0.000 0.987 80 T HN 1.197 nan 8.240 nan 0.000 0.535 81 G N 3.284 112.086 108.800 0.004 0.000 2.213 81 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.236 81 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.236 81 G C -0.077 174.831 174.900 0.014 0.000 0.991 81 G CA -0.221 44.882 45.100 0.006 0.000 0.629 81 G HN 0.682 nan 8.290 nan 0.000 0.517 82 D N 1.723 122.137 120.400 0.023 0.000 2.399 82 D HA 0.494 5.132 4.640 -0.004 0.000 0.241 82 D C 0.942 177.278 176.300 0.061 0.000 1.133 82 D CA 1.334 55.352 54.000 0.030 0.000 0.890 82 D CB 1.161 41.979 40.800 0.031 0.000 1.201 82 D HN 0.509 nan 8.370 nan 0.000 0.432 83 T N 0.249 114.822 114.554 0.031 0.000 2.807 83 T HA 0.795 5.142 4.350 -0.004 0.000 0.279 83 T C 0.001 174.684 174.700 -0.028 0.000 0.993 83 T CA -1.030 61.094 62.100 0.041 0.000 0.970 83 T CB 1.965 70.835 68.868 0.003 0.000 0.950 83 T HN 0.190 nan 8.240 nan 0.000 0.441 84 R N 1.907 122.354 120.500 -0.089 0.000 2.766 84 R HA 0.527 4.864 4.340 -0.004 0.000 0.270 84 R C -1.124 174.951 176.300 -0.375 0.000 1.035 84 R CA -0.900 54.993 56.100 -0.345 0.000 0.911 84 R CB 1.662 31.538 30.300 -0.707 0.000 1.243 84 R HN 0.690 nan 8.270 nan 0.000 0.460 85 I N 1.940 122.313 120.570 -0.329 0.000 2.339 85 I HA 0.346 4.513 4.170 -0.004 0.000 0.290 85 I C -0.798 175.215 176.117 -0.173 0.000 0.994 85 I CA -0.460 60.774 61.300 -0.111 0.000 1.191 85 I CB 0.714 38.739 38.000 0.043 0.000 1.343 85 I HN 0.242 nan 8.210 nan 0.000 0.458 86 F N 5.919 125.911 119.950 0.070 0.000 2.427 86 F HA 0.447 4.973 4.527 -0.003 0.000 0.346 86 F C -0.310 175.511 175.800 0.035 0.000 1.120 86 F CA -0.638 57.428 58.000 0.109 0.000 1.033 86 F CB 0.874 39.914 39.000 0.067 0.000 1.126 86 F HN 0.185 nan 8.300 nan 0.000 0.462 87 F N 3.657 123.689 119.950 0.136 0.000 2.334 87 F HA 0.593 5.117 4.527 -0.005 0.000 0.367 87 F C 0.136 175.964 175.800 0.047 0.000 1.115 87 F CA -0.921 57.121 58.000 0.071 0.000 1.116 87 F CB 0.970 39.984 39.000 0.024 0.000 1.230 87 F HN 0.277 nan 8.300 nan 0.000 0.484 88 V N 0.636 120.637 119.914 0.144 0.000 3.167 88 V HA 0.701 4.818 4.120 -0.004 0.000 0.310 88 V C -1.067 175.053 176.094 0.044 0.000 1.207 88 V CA -0.853 61.489 62.300 0.070 0.000 1.059 88 V CB 2.577 34.417 31.823 0.029 0.000 1.079 88 V HN 0.556 nan 8.190 nan 0.000 0.446 89 N N 0.273 118.981 118.700 0.013 0.000 2.264 89 N HA 0.587 5.324 4.740 -0.004 0.000 0.288 89 N C -3.182 172.329 175.510 0.001 0.000 1.094 89 N CA -1.245 51.812 53.050 0.012 0.000 0.817 89 N CB 2.648 41.140 38.487 0.008 0.000 1.604 89 N HN 0.487 nan 8.380 nan 0.000 0.473 90 P HA 0.070 nan 4.420 nan 0.000 0.268 90 P C -0.660 176.662 177.300 0.036 0.000 1.204 90 P CA -0.082 63.042 63.100 0.040 0.000 0.768 90 P CB 0.397 32.134 31.700 0.061 0.000 0.842 91 A N 5.798 128.661 122.820 0.071 0.000 2.524 91 A HA 0.288 4.605 4.320 -0.004 0.000 0.250 91 A C -1.975 175.658 177.584 0.082 0.000 1.078 91 A CA -0.828 51.248 52.037 0.065 0.000 0.761 91 A CB -1.157 17.930 19.000 0.145 0.000 1.012 91 A HN 0.408 nan 8.150 nan 0.000 0.500 92 P HA 0.039 nan 4.420 nan 0.000 0.270 92 P C 0.787 177.719 177.300 -0.612 0.000 1.223 92 P CA -0.275 62.590 63.100 -0.390 0.000 0.785 92 P CB 0.472 31.787 31.700 -0.641 0.000 0.923 93 Q N 0.859 120.195 119.800 -0.773 0.000 2.181 93 Q HA -0.202 4.136 4.340 -0.004 0.000 0.205 93 Q C 1.638 177.323 176.000 -0.525 0.000 0.980 93 Q CA 1.746 56.851 55.803 -1.163 0.000 0.862 93 Q CB -0.622 27.628 28.738 -0.813 0.000 0.905 93 Q HN 0.693 nan 8.270 nan 0.000 0.429 94 Y N -2.295 117.879 120.300 -0.210 0.000 2.632 94 Y HA 0.139 4.686 4.550 -0.004 0.000 0.301 94 Y C 1.440 177.376 175.900 0.060 0.000 1.172 94 Y CA 0.279 58.349 58.100 -0.051 0.000 1.328 94 Y CB -0.293 38.148 38.460 -0.032 0.000 1.016 94 Y HN -0.065 nan 8.280 nan 0.000 0.529 95 M N -0.864 118.654 119.600 -0.137 0.000 2.346 95 M HA 0.177 4.654 4.480 -0.004 0.000 0.280 95 M C -0.858 175.656 176.300 0.356 0.000 1.075 95 M CA -0.165 55.189 55.300 0.091 0.000 0.989 95 M CB 0.409 32.976 32.600 -0.055 0.000 1.447 95 M HN 0.174 nan 8.290 nan 0.000 0.511 96 W N 1.545 122.835 121.300 -0.016 0.000 2.448 96 W HA 0.366 5.026 4.660 0.001 0.000 0.339 96 W C -1.472 175.050 176.519 0.004 0.000 1.124 96 W CA -1.720 55.619 57.345 -0.010 0.000 1.262 96 W CB -0.365 29.089 29.460 -0.011 0.000 1.251 96 W HN -0.030 nan 8.180 nan 0.000 0.597 97 P HA 0.104 nan 4.420 nan 0.000 0.255 97 P C 0.962 178.204 177.300 -0.097 0.000 1.248 97 P CA 0.602 63.725 63.100 0.038 0.000 0.807 97 P CB 0.164 31.872 31.700 0.014 0.000 1.150 98 A N 0.879 123.647 122.820 -0.087 0.000 1.883 98 A HA -0.176 4.141 4.320 -0.004 0.000 0.217 98 A C 1.590 178.893 177.584 -0.468 0.000 1.186 98 A CA 1.286 53.156 52.037 -0.278 0.000 0.624 98 A CB -1.255 17.557 19.000 -0.313 0.000 0.822 98 A HN 0.290 nan 8.150 nan 0.000 0.444 99 H N -1.348 117.687 119.070 -0.059 0.000 2.472 99 H HA 0.219 4.773 4.556 -0.003 0.000 0.287 99 H C 0.188 175.355 175.328 -0.269 0.000 1.112 99 H CA -0.340 55.646 56.048 -0.104 0.000 1.021 99 H CB -0.250 29.482 29.762 -0.051 0.000 1.635 99 H HN 0.463 nan 8.280 nan 0.000 0.559 100 R N 1.640 121.848 120.500 -0.487 0.000 2.489 100 R HA -0.039 4.299 4.340 -0.004 0.000 0.287 100 R C 0.230 176.160 176.300 -0.617 0.000 1.053 100 R CA 0.218 55.651 56.100 -1.112 0.000 1.036 100 R CB 0.177 29.788 30.300 -1.147 0.000 0.966 100 R HN 0.253 nan 8.270 nan 0.000 0.432 101 N N 1.543 119.909 118.700 -0.556 0.000 2.776 101 N HA -0.187 4.550 4.740 -0.004 0.000 0.249 101 N C -1.689 173.750 175.510 -0.118 0.000 1.111 101 N CA 1.557 54.459 53.050 -0.246 0.000 0.711 101 N CB -0.558 37.788 38.487 -0.235 0.000 1.065 101 N HN 0.783 nan 8.380 nan 0.000 0.556 102 E N -0.258 119.899 120.200 -0.071 0.000 2.299 102 E HA 0.521 4.868 4.350 -0.004 0.000 0.265 102 E C -0.379 176.218 176.600 -0.006 0.000 0.911 102 E CA -0.967 55.421 56.400 -0.020 0.000 0.789 102 E CB 1.458 31.173 29.700 0.025 0.000 1.246 102 E HN 0.119 nan 8.360 nan 0.000 0.427 103 L N 2.352 123.558 121.223 -0.028 0.000 2.309 103 L HA 0.433 4.770 4.340 -0.004 0.000 0.282 103 L C -0.420 176.395 176.870 -0.092 0.000 1.036 103 L CA -0.799 54.018 54.840 -0.039 0.000 0.806 103 L CB 0.859 42.896 42.059 -0.036 0.000 1.220 103 L HN 0.350 nan 8.230 nan 0.000 0.429 104 M N 3.777 123.314 119.600 -0.106 0.000 2.300 104 M HA 0.316 4.794 4.480 -0.004 0.000 0.348 104 M C -0.438 175.770 176.300 -0.154 0.000 1.151 104 M CA -1.023 54.171 55.300 -0.177 0.000 1.046 104 M CB 1.611 34.093 32.600 -0.196 0.000 1.647 104 M HN 0.302 nan 8.290 nan 0.000 0.451 105 L N 3.910 124.990 121.223 -0.240 0.000 2.513 105 L HA 0.051 4.388 4.340 -0.004 0.000 0.272 105 L C 1.201 178.007 176.870 -0.107 0.000 1.187 105 L CA 0.781 55.505 54.840 -0.194 0.000 0.895 105 L CB -0.182 41.645 42.059 -0.387 0.000 1.147 105 L HN 0.767 nan 8.230 nan 0.000 0.483 106 N N 0.776 119.464 118.700 -0.019 0.000 2.463 106 N HA 0.049 4.786 4.740 -0.004 0.000 0.183 106 N C -0.184 175.312 175.510 -0.024 0.000 1.064 106 N CA 0.760 53.807 53.050 -0.006 0.000 0.879 106 N CB 0.582 39.095 38.487 0.043 0.000 1.148 106 N HN 0.746 nan 8.380 nan 0.000 0.451 107 S N -1.158 114.526 115.700 -0.027 0.000 2.705 107 S HA 0.432 4.900 4.470 -0.004 0.000 0.280 107 S C -0.658 173.873 174.600 -0.114 0.000 1.174 107 S CA -0.670 57.463 58.200 -0.111 0.000 0.823 107 S CB 1.435 64.496 63.200 -0.231 0.000 1.162 107 S HN 0.015 nan 8.310 nan 0.000 0.487 108 S N 0.682 116.293 115.700 -0.148 0.000 2.561 108 S HA 0.168 4.635 4.470 -0.004 0.000 0.294 108 S C 0.202 174.752 174.600 -0.083 0.000 1.294 108 S CA -0.202 57.935 58.200 -0.105 0.000 1.055 108 S CB -0.611 62.524 63.200 -0.109 0.000 0.819 108 S HN 0.486 nan 8.310 nan 0.000 0.503 109 L N 3.349 124.554 121.223 -0.030 0.000 2.439 109 L HA 0.337 4.675 4.340 -0.004 0.000 0.269 109 L C 0.335 177.177 176.870 -0.047 0.000 1.179 109 L CA 0.239 55.053 54.840 -0.043 0.000 0.828 109 L CB 0.252 42.282 42.059 -0.048 0.000 1.106 109 L HN 0.502 nan 8.230 nan 0.000 0.467 110 M N 2.334 121.910 119.600 -0.040 0.000 2.535 110 M HA 0.469 4.947 4.480 -0.004 0.000 0.314 110 M C -0.506 175.769 176.300 -0.041 0.000 1.153 110 M CA -0.946 54.349 55.300 -0.008 0.000 0.924 110 M CB 2.157 34.808 32.600 0.085 0.000 1.710 110 M HN 0.434 nan 8.290 nan 0.000 0.451 111 R N 1.573 122.058 120.500 -0.024 0.000 2.679 111 R HA 0.384 4.721 4.340 -0.004 0.000 0.269 111 R C -0.372 175.921 176.300 -0.012 0.000 1.076 111 R CA -0.285 55.798 56.100 -0.028 0.000 1.160 111 R CB 0.371 30.661 30.300 -0.017 0.000 1.054 111 R HN 0.602 nan 8.270 nan 0.000 0.507 112 I N 2.658 123.218 120.570 -0.017 0.000 2.294 112 I HA 0.089 4.256 4.170 -0.004 0.000 0.295 112 I C 0.668 176.783 176.117 -0.004 0.000 1.098 112 I CA 0.196 61.494 61.300 -0.003 0.000 1.277 112 I CB -0.258 37.730 38.000 -0.020 0.000 1.434 112 I HN 0.564 nan 8.210 nan 0.000 0.498 113 T N 2.757 117.319 114.554 0.013 0.000 2.903 113 T HA 0.513 4.860 4.350 -0.004 0.000 0.299 113 T C 1.016 175.732 174.700 0.027 0.000 1.093 113 T CA -0.793 61.314 62.100 0.011 0.000 1.002 113 T CB 1.973 70.847 68.868 0.009 0.000 1.127 113 T HN 0.307 nan 8.240 nan 0.000 0.488 114 L N 0.611 121.848 121.223 0.024 0.000 2.083 114 L HA -0.044 4.293 4.340 -0.004 0.000 0.209 114 L C 3.093 179.986 176.870 0.039 0.000 1.083 114 L CA 1.412 56.274 54.840 0.037 0.000 0.752 114 L CB -0.397 41.679 42.059 0.029 0.000 0.899 114 L HN 0.797 nan 8.230 nan 0.000 0.433 115 R N 0.588 121.105 120.500 0.028 0.000 2.081 115 R HA -0.187 4.150 4.340 -0.004 0.000 0.235 115 R C 1.916 178.241 176.300 0.041 0.000 1.131 115 R CA 2.087 58.203 56.100 0.027 0.000 0.960 115 R CB -0.223 30.087 30.300 0.017 0.000 0.856 115 R HN 0.490 nan 8.270 nan 0.000 0.436 116 N N 0.052 118.780 118.700 0.046 0.000 2.106 116 N HA -0.138 4.600 4.740 -0.004 0.000 0.188 116 N C 1.919 177.479 175.510 0.084 0.000 1.029 116 N CA 1.223 54.312 53.050 0.066 0.000 0.848 116 N CB -0.068 38.456 38.487 0.063 0.000 1.007 116 N HN 0.165 nan 8.380 nan 0.000 0.423 117 L N 1.357 122.627 121.223 0.078 0.000 2.012 117 L HA -0.190 4.147 4.340 -0.004 0.000 0.210 117 L C 2.199 179.120 176.870 0.085 0.000 1.073 117 L CA 1.373 56.266 54.840 0.087 0.000 0.748 117 L CB -0.402 41.717 42.059 0.101 0.000 0.891 117 L HN 0.250 nan 8.230 nan 0.000 0.431 118 E N -0.104 120.141 120.200 0.075 0.000 2.051 118 E HA -0.225 4.123 4.350 -0.004 0.000 0.192 118 E C 2.108 178.767 176.600 0.098 0.000 0.991 118 E CA 1.211 57.655 56.400 0.074 0.000 0.799 118 E CB -0.068 29.661 29.700 0.047 0.000 0.748 118 E HN 0.524 nan 8.360 nan 0.000 0.449 119 E N 0.455 120.708 120.200 0.089 0.000 2.077 119 E HA -0.159 4.189 4.350 -0.004 0.000 0.193 119 E C 2.247 178.942 176.600 0.157 0.000 0.989 119 E CA 1.089 57.558 56.400 0.115 0.000 0.800 119 E CB 0.048 29.799 29.700 0.086 0.000 0.746 119 E HN 0.064 nan 8.360 nan 0.000 0.452 120 V N 1.500 121.500 119.914 0.143 0.000 2.358 120 V HA -0.236 3.881 4.120 -0.004 0.000 0.246 120 V C 2.088 178.248 176.094 0.109 0.000 1.047 120 V CA 1.747 64.138 62.300 0.152 0.000 1.035 120 V CB -0.426 31.485 31.823 0.147 0.000 0.658 120 V HN 0.228 nan 8.190 nan 0.000 0.452 121 E N -0.798 119.460 120.200 0.098 0.000 2.110 121 E HA -0.259 4.089 4.350 -0.004 0.000 0.193 121 E C 2.224 178.883 176.600 0.098 0.000 0.988 121 E CA 1.373 57.820 56.400 0.079 0.000 0.804 121 E CB -0.253 29.492 29.700 0.075 0.000 0.745 121 E HN 0.707 nan 8.360 nan 0.000 0.458 122 H N 0.030 119.128 119.070 0.047 0.000 2.357 122 H HA -0.122 4.431 4.556 -0.005 0.000 0.301 122 H C 2.208 177.569 175.328 0.056 0.000 1.082 122 H CA 1.319 57.395 56.048 0.046 0.000 1.342 122 H CB -0.193 29.594 29.762 0.042 0.000 1.389 122 H HN 0.237 nan 8.280 nan 0.000 0.511 123 C N 0.554 119.881 119.300 0.044 0.000 2.435 123 C HA -0.055 4.402 4.460 -0.004 0.000 0.279 123 C C 2.963 177.956 174.990 0.005 0.000 1.321 123 C CA 0.848 59.870 59.018 0.006 0.000 1.752 123 C CB -1.110 26.688 27.740 0.097 0.000 1.959 123 C HN 0.433 nan 8.230 nan 0.000 0.500 124 V N 0.350 120.281 119.914 0.029 0.000 2.379 124 V HA -0.122 3.995 4.120 -0.004 0.000 0.245 124 V C 2.503 178.615 176.094 0.031 0.000 1.044 124 V CA 2.258 64.588 62.300 0.049 0.000 1.036 124 V CB -0.696 31.147 31.823 0.034 0.000 0.664 124 V HN 0.497 nan 8.190 nan 0.000 0.453 125 E N 0.183 120.368 120.200 -0.026 0.000 2.106 125 E HA -0.167 4.180 4.350 -0.004 0.000 0.192 125 E C 2.213 178.765 176.600 -0.080 0.000 0.984 125 E CA 1.032 57.404 56.400 -0.047 0.000 0.806 125 E CB -0.147 29.526 29.700 -0.045 0.000 0.750 125 E HN 0.505 nan 8.360 nan 0.000 0.458 126 E N -0.375 119.731 120.200 -0.156 0.000 2.051 126 E HA -0.210 4.138 4.350 -0.004 0.000 0.192 126 E C 2.049 178.638 176.600 -0.018 0.000 0.991 126 E CA 1.385 57.704 56.400 -0.136 0.000 0.799 126 E CB -0.570 28.994 29.700 -0.227 0.000 0.748 126 E HN 0.448 nan 8.360 nan 0.000 0.449 127 H N 1.036 120.063 119.070 -0.071 0.000 2.421 127 H HA -0.027 4.526 4.556 -0.005 0.000 0.298 127 H C 2.037 177.348 175.328 -0.028 0.000 1.087 127 H CA 1.892 57.920 56.048 -0.034 0.000 1.330 127 H CB 0.047 29.800 29.762 -0.016 0.000 1.388 127 H HN -0.029 nan 8.280 nan 0.000 0.526 128 R N 0.426 120.874 120.500 -0.086 0.000 2.193 128 R HA -0.028 4.309 4.340 -0.004 0.000 0.213 128 R C 1.686 177.919 176.300 -0.111 0.000 1.055 128 R CA 0.817 56.840 56.100 -0.128 0.000 0.995 128 R CB 0.116 30.384 30.300 -0.053 0.000 0.893 128 R HN 0.277 nan 8.270 nan 0.000 0.459 129 K N 0.373 120.723 120.400 -0.083 0.000 2.217 129 K HA -0.027 4.291 4.320 -0.004 0.000 0.202 129 K C 1.793 178.353 176.600 -0.067 0.000 1.051 129 K CA 0.765 57.016 56.287 -0.061 0.000 0.952 129 K CB 0.049 32.524 32.500 -0.043 0.000 0.736 129 K HN 0.245 nan 8.250 nan 0.000 0.453 130 L N 1.363 122.532 121.223 -0.091 0.000 2.549 130 L HA -0.043 4.294 4.340 -0.004 0.000 0.229 130 L C 1.467 178.281 176.870 -0.093 0.000 1.158 130 L CA 0.248 55.039 54.840 -0.082 0.000 0.842 130 L CB -0.404 41.602 42.059 -0.088 0.000 0.952 130 L HN 0.212 nan 8.230 nan 0.000 0.452 131 L N 0.000 121.155 121.223 -0.113 0.000 2.949 131 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 131 L CA 0.000 54.784 54.840 -0.094 0.000 0.813 131 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502