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 1l8h_1_G DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.705 174.700 0.008 0.000 1.109 12 T CA 0.000 62.103 62.100 0.006 0.000 1.349 12 T CB 0.000 68.871 68.868 0.006 0.000 0.612 13 N N 2.295 121.000 118.700 0.009 0.000 2.448 13 N HA 0.395 5.135 4.740 -0.000 0.000 0.250 13 N C -0.453 175.066 175.510 0.015 0.000 1.136 13 N CA -0.092 52.965 53.050 0.012 0.000 0.953 13 N CB 0.820 39.314 38.487 0.012 0.000 1.251 13 N HN 0.477 nan 8.380 nan 0.000 0.502 14 L N 2.593 123.828 121.223 0.019 0.000 2.452 14 L HA 0.218 4.558 4.340 -0.000 0.000 0.267 14 L C -0.038 176.855 176.870 0.037 0.000 1.188 14 L CA -0.394 54.459 54.840 0.022 0.000 0.821 14 L CB 0.570 42.642 42.059 0.022 0.000 1.102 14 L HN 0.183 nan 8.230 nan 0.000 0.470 15 L N 2.846 124.091 121.223 0.036 0.000 2.387 15 L HA 0.248 4.587 4.340 -0.000 0.000 0.266 15 L C -0.448 176.479 176.870 0.094 0.000 1.059 15 L CA -0.303 54.572 54.840 0.058 0.000 0.801 15 L CB 1.072 43.150 42.059 0.031 0.000 1.223 15 L HN 0.570 nan 8.230 nan 0.000 0.456 16 Y N 0.466 120.763 120.300 -0.004 0.000 2.319 16 Y HA 0.333 4.883 4.550 0.001 0.000 0.328 16 Y C 0.088 175.985 175.900 -0.005 0.000 1.133 16 Y CA 0.335 58.432 58.100 -0.004 0.000 1.265 16 Y CB 1.106 39.564 38.460 -0.004 0.000 1.218 16 Y HN 0.610 nan 8.280 nan 0.000 0.508 17 T N 6.073 120.102 114.554 -0.875 0.000 3.097 17 T HA 0.264 4.614 4.350 -0.000 0.000 0.332 17 T C 0.125 174.386 174.700 -0.732 0.000 1.269 17 T CA -0.814 60.844 62.100 -0.736 0.000 1.076 17 T CB 1.055 69.742 68.868 -0.301 0.000 1.209 17 T HN 0.861 nan 8.240 nan 0.000 0.474 18 R N 2.195 122.355 120.500 -0.566 0.000 2.377 18 R HA 0.036 4.376 4.340 -0.000 0.000 0.207 18 R C 0.826 177.044 176.300 -0.137 0.000 1.075 18 R CA 0.013 55.960 56.100 -0.255 0.000 1.035 18 R CB -0.133 30.088 30.300 -0.131 0.000 0.857 18 R HN 0.393 nan 8.270 nan 0.000 0.475 19 N N 3.002 121.608 118.700 -0.157 0.000 2.423 19 N HA -0.096 4.644 4.740 -0.000 0.000 0.275 19 N C -0.140 175.337 175.510 -0.055 0.000 1.283 19 N CA 0.347 53.343 53.050 -0.090 0.000 0.932 19 N CB 0.476 38.909 38.487 -0.090 0.000 1.185 19 N HN 0.210 nan 8.380 nan 0.000 0.483 20 D N 2.573 122.954 120.400 -0.031 0.000 2.644 20 D HA -0.052 4.588 4.640 -0.000 0.000 0.252 20 D C 0.145 176.439 176.300 -0.009 0.000 1.254 20 D CA -0.248 53.746 54.000 -0.010 0.000 0.884 20 D CB -0.561 40.237 40.800 -0.003 0.000 1.034 20 D HN 0.125 nan 8.370 nan 0.000 0.473 21 V N -1.489 118.416 119.914 -0.014 0.000 2.427 21 V HA 0.434 4.554 4.120 -0.000 0.000 0.286 21 V C 0.601 176.692 176.094 -0.004 0.000 1.034 21 V CA -1.193 61.100 62.300 -0.011 0.000 0.893 21 V CB 0.925 32.737 31.823 -0.018 0.000 0.982 21 V HN 0.255 nan 8.190 nan 0.000 0.452 22 S N 1.669 117.368 115.700 -0.002 0.000 2.642 22 S HA -0.083 4.387 4.470 -0.000 0.000 0.308 22 S C 0.551 175.153 174.600 0.003 0.000 1.255 22 S CA 0.553 58.755 58.200 0.003 0.000 1.057 22 S CB -0.034 63.166 63.200 0.001 0.000 0.785 22 S HN 0.867 nan 8.310 nan 0.000 0.500 23 D N 2.241 122.646 120.400 0.009 0.000 2.265 23 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 23 D C 1.967 178.270 176.300 0.005 0.000 0.977 23 D CA 1.440 55.447 54.000 0.010 0.000 0.871 23 D CB -0.283 40.527 40.800 0.017 0.000 0.925 23 D HN 0.614 nan 8.370 nan 0.000 0.485 24 S N 0.250 115.952 115.700 0.003 0.000 2.349 24 S HA -0.214 4.256 4.470 -0.000 0.000 0.216 24 S C 1.832 176.431 174.600 -0.003 0.000 1.033 24 S CA 1.272 59.473 58.200 0.001 0.000 1.021 24 S CB -0.163 63.037 63.200 -0.000 0.000 0.968 24 S HN 0.209 nan 8.310 nan 0.000 0.426 25 E N 0.640 120.838 120.200 -0.005 0.000 2.106 25 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 25 E C 2.358 178.952 176.600 -0.010 0.000 0.984 25 E CA 0.968 57.364 56.400 -0.008 0.000 0.806 25 E CB -0.086 29.608 29.700 -0.010 0.000 0.750 25 E HN 0.490 nan 8.360 nan 0.000 0.458 26 K N 1.027 121.422 120.400 -0.009 0.000 2.000 26 K HA -0.219 4.100 4.320 -0.000 0.000 0.218 26 K C 2.144 178.738 176.600 -0.010 0.000 1.053 26 K CA 1.570 57.850 56.287 -0.011 0.000 0.946 26 K CB -0.142 32.353 32.500 -0.008 0.000 0.723 26 K HN -0.004 nan 8.250 nan 0.000 0.446 27 K N 0.286 120.683 120.400 -0.005 0.000 2.032 27 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 27 K C 2.304 178.900 176.600 -0.006 0.000 1.048 27 K CA 1.337 57.622 56.287 -0.004 0.000 0.927 27 K CB -0.273 32.227 32.500 -0.000 0.000 0.712 27 K HN 0.189 nan 8.250 nan 0.000 0.441 28 A N 1.149 123.965 122.820 -0.007 0.000 1.873 28 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 28 A C 2.328 179.905 177.584 -0.012 0.000 1.193 28 A CA 2.439 54.471 52.037 -0.008 0.000 0.629 28 A CB -1.189 17.806 19.000 -0.008 0.000 0.826 28 A HN 0.314 nan 8.150 nan 0.000 0.447 29 T N -0.251 114.294 114.554 -0.015 0.000 2.674 29 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 29 T C 1.860 176.547 174.700 -0.022 0.000 1.039 29 T CA 1.630 63.718 62.100 -0.020 0.000 1.150 29 T CB -0.620 68.234 68.868 -0.023 0.000 0.864 29 T HN 0.161 nan 8.240 nan 0.000 0.427 30 V N 2.097 122.000 119.914 -0.020 0.000 2.527 30 V HA -0.205 3.915 4.120 -0.000 0.000 0.255 30 V C 2.585 178.669 176.094 -0.017 0.000 1.081 30 V CA 1.615 63.903 62.300 -0.020 0.000 1.092 30 V CB -0.648 31.166 31.823 -0.015 0.000 0.673 30 V HN 0.484 nan 8.190 nan 0.000 0.470 31 E N -0.291 119.901 120.200 -0.013 0.000 2.028 31 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 31 E C 2.161 178.754 176.600 -0.012 0.000 0.984 31 E CA 0.950 57.344 56.400 -0.009 0.000 0.800 31 E CB -0.557 29.139 29.700 -0.006 0.000 0.758 31 E HN 0.484 nan 8.360 nan 0.000 0.448 32 L N 1.113 122.327 121.223 -0.015 0.000 2.012 32 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 32 L C 2.205 179.058 176.870 -0.027 0.000 1.073 32 L CA 1.416 56.245 54.840 -0.018 0.000 0.748 32 L CB -0.789 41.258 42.059 -0.021 0.000 0.891 32 L HN 0.039 nan 8.230 nan 0.000 0.431 33 L N 0.103 121.303 121.223 -0.038 0.000 1.976 33 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 33 L C 2.469 179.308 176.870 -0.051 0.000 1.071 33 L CA 1.744 56.549 54.840 -0.057 0.000 0.746 33 L CB -1.476 40.549 42.059 -0.057 0.000 0.890 33 L HN 0.405 nan 8.230 nan 0.000 0.432 34 N N -0.511 118.170 118.700 -0.032 0.000 2.258 34 N HA -0.233 4.507 4.740 -0.000 0.000 0.187 34 N C 2.039 177.546 175.510 -0.006 0.000 1.012 34 N CA 0.939 53.977 53.050 -0.019 0.000 0.870 34 N CB -0.063 38.418 38.487 -0.010 0.000 0.977 34 N HN 0.304 nan 8.380 nan 0.000 0.434 35 R N 0.668 121.166 120.500 -0.003 0.000 2.073 35 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 35 R C 1.901 178.222 176.300 0.035 0.000 1.134 35 R CA 1.177 57.285 56.100 0.014 0.000 0.952 35 R CB 0.094 30.400 30.300 0.011 0.000 0.850 35 R HN 0.204 nan 8.270 nan 0.000 0.433 36 Q N 0.041 119.852 119.800 0.019 0.000 2.079 36 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 36 Q C 2.287 178.333 176.000 0.078 0.000 0.974 36 Q CA 1.364 57.202 55.803 0.058 0.000 0.840 36 Q CB -0.377 28.305 28.738 -0.093 0.000 0.898 36 Q HN 0.242 nan 8.270 nan 0.000 0.430 37 V N 1.922 121.821 119.914 -0.025 0.000 2.252 37 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 37 V C 2.414 178.561 176.094 0.089 0.000 1.056 37 V CA 1.607 63.907 62.300 -0.000 0.000 1.022 37 V CB -0.723 31.087 31.823 -0.022 0.000 0.641 37 V HN 0.252 nan 8.190 nan 0.000 0.445 38 I N -0.085 120.525 120.570 0.067 0.000 2.091 38 I HA -0.355 3.815 4.170 -0.000 0.000 0.239 38 I C 2.575 178.745 176.117 0.088 0.000 1.061 38 I CA 2.276 63.615 61.300 0.065 0.000 1.317 38 I CB -1.533 36.494 38.000 0.045 0.000 1.031 38 I HN 0.474 nan 8.210 nan 0.000 0.401 39 Q N 0.288 120.155 119.800 0.111 0.000 2.077 39 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 39 Q C 2.397 178.438 176.000 0.069 0.000 0.989 39 Q CA 2.039 57.895 55.803 0.088 0.000 0.853 39 Q CB -0.168 28.638 28.738 0.113 0.000 0.907 39 Q HN 0.338 nan 8.270 nan 0.000 0.418 40 F N 0.494 120.412 119.950 -0.054 0.000 2.075 40 F HA -0.179 4.347 4.527 -0.001 0.000 0.297 40 F C 2.170 177.943 175.800 -0.045 0.000 1.113 40 F CA 1.161 59.126 58.000 -0.058 0.000 1.218 40 F CB -0.427 38.556 39.000 -0.029 0.000 0.984 40 F HN 0.100 nan 8.300 nan 0.000 0.472 41 I N -0.131 120.545 120.570 0.176 0.000 2.113 41 I HA -0.365 3.805 4.170 -0.000 0.000 0.242 41 I C 2.270 178.408 176.117 0.034 0.000 1.064 41 I CA 1.968 63.321 61.300 0.089 0.000 1.320 41 I CB -0.556 37.487 38.000 0.071 0.000 1.028 41 I HN 0.130 nan 8.210 nan 0.000 0.406 42 D N 1.027 121.439 120.400 0.021 0.000 2.087 42 D HA -0.216 4.424 4.640 -0.000 0.000 0.192 42 D C 2.045 178.311 176.300 -0.056 0.000 0.993 42 D CA 1.221 55.218 54.000 -0.006 0.000 0.828 42 D CB -0.190 40.611 40.800 0.003 0.000 0.968 42 D HN 0.135 nan 8.370 nan 0.000 0.448 43 L N 0.524 121.672 121.223 -0.125 0.000 2.137 43 L HA -0.210 4.129 4.340 -0.000 0.000 0.213 43 L C 2.298 179.058 176.870 -0.184 0.000 1.085 43 L CA 2.417 57.116 54.840 -0.234 0.000 0.760 43 L CB -0.942 40.831 42.059 -0.478 0.000 0.893 43 L HN 0.234 nan 8.230 nan 0.000 0.434 44 S N -1.356 114.276 115.700 -0.113 0.000 2.371 44 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 44 S C 1.947 176.487 174.600 -0.100 0.000 1.029 44 S CA 1.251 59.407 58.200 -0.072 0.000 0.978 44 S CB -0.856 62.337 63.200 -0.013 0.000 0.833 44 S HN 0.397 nan 8.310 nan 0.000 0.466 45 L N 1.418 122.598 121.223 -0.072 0.000 2.083 45 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 45 L C 2.523 179.315 176.870 -0.130 0.000 1.083 45 L CA 0.910 55.707 54.840 -0.072 0.000 0.752 45 L CB -0.716 41.344 42.059 0.003 0.000 0.899 45 L HN 0.282 nan 8.230 nan 0.000 0.433 46 I N -0.392 120.097 120.570 -0.134 0.000 2.208 46 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 46 I C 2.438 178.347 176.117 -0.347 0.000 1.097 46 I CA 1.738 62.892 61.300 -0.242 0.000 1.363 46 I CB -1.814 36.087 38.000 -0.165 0.000 1.051 46 I HN 0.307 nan 8.210 nan 0.000 0.413 47 T N 0.952 115.384 114.554 -0.203 0.000 2.708 47 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 47 T C 1.998 176.496 174.700 -0.337 0.000 1.037 47 T CA 1.038 63.036 62.100 -0.169 0.000 1.146 47 T CB -0.091 68.758 68.868 -0.031 0.000 0.865 47 T HN 0.155 nan 8.240 nan 0.000 0.435 48 K N 0.898 121.018 120.400 -0.467 0.000 2.057 48 K HA -0.079 4.240 4.320 -0.000 0.000 0.207 48 K C 2.502 178.571 176.600 -0.886 0.000 1.049 48 K CA 1.279 57.026 56.287 -0.900 0.000 0.931 48 K CB -0.461 31.390 32.500 -1.083 0.000 0.714 48 K HN 0.295 nan 8.250 nan 0.000 0.440 49 Q N 0.731 120.278 119.800 -0.422 0.000 2.030 49 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 49 Q C 1.856 177.813 176.000 -0.073 0.000 0.986 49 Q CA 2.329 58.103 55.803 -0.049 0.000 0.843 49 Q CB -0.483 28.224 28.738 -0.052 0.000 0.904 49 Q HN 0.257 nan 8.270 nan 0.000 0.420 50 A N -0.428 122.214 122.820 -0.297 0.000 1.851 50 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 50 A C 2.030 179.458 177.584 -0.260 0.000 1.195 50 A CA 2.012 53.867 52.037 -0.304 0.000 0.622 50 A CB -1.406 17.457 19.000 -0.229 0.000 0.831 50 A HN 0.744 nan 8.150 nan 0.000 0.444 51 H N -1.319 117.557 119.070 -0.324 0.000 2.260 51 H HA -0.272 4.284 4.556 0.000 0.000 0.288 51 H C 1.905 177.270 175.328 0.062 0.000 1.094 51 H CA 2.925 58.808 56.048 -0.275 0.000 1.197 51 H CB -0.394 29.023 29.762 -0.575 0.000 1.346 51 H HN 0.628 nan 8.280 nan 0.000 0.486 52 W N 0.686 122.002 121.300 0.027 0.000 2.355 52 W HA -0.060 4.600 4.660 0.001 0.000 0.309 52 W C 0.963 177.508 176.519 0.043 0.000 1.206 52 W CA 0.983 58.349 57.345 0.035 0.000 1.284 52 W CB -0.868 28.650 29.460 0.097 0.000 1.145 52 W HN 0.330 nan 8.180 nan 0.000 0.502 53 N N 0.711 119.579 118.700 0.279 0.000 2.994 53 N HA 0.116 4.855 4.740 -0.000 0.000 0.306 53 N C -0.242 175.374 175.510 0.176 0.000 1.348 53 N CA 0.217 53.412 53.050 0.241 0.000 1.109 53 N CB -0.302 38.351 38.487 0.277 0.000 1.415 53 N HN 0.202 nan 8.380 nan 0.000 0.529 54 M N -1.306 118.372 119.600 0.130 0.000 2.326 54 M HA 0.562 5.042 4.480 -0.000 0.000 0.306 54 M C -0.846 175.568 176.300 0.191 0.000 1.054 54 M CA -0.724 54.675 55.300 0.165 0.000 0.922 54 M CB 2.537 35.161 32.600 0.040 0.000 1.632 54 M HN -0.208 nan 8.290 nan 0.000 0.436 55 R N 1.425 122.014 120.500 0.149 0.000 2.912 55 R HA 1.012 5.351 4.340 -0.000 0.000 0.262 55 R C -0.205 176.135 176.300 0.065 0.000 1.057 55 R CA -0.419 55.657 56.100 -0.041 0.000 0.981 55 R CB 2.331 32.570 30.300 -0.101 0.000 1.201 55 R HN 1.126 nan 8.270 nan 0.000 0.484 56 G N -0.089 108.718 108.800 0.012 0.000 2.318 56 G HA2 0.213 4.173 3.960 -0.000 0.000 0.367 56 G HA3 0.213 4.173 3.960 -0.000 0.000 0.367 56 G C -1.498 173.453 174.900 0.085 0.000 1.260 56 G CA -0.519 44.615 45.100 0.057 0.000 1.055 56 G HN 0.720 nan 8.290 nan 0.000 0.484 57 A N -0.487 122.378 122.820 0.075 0.000 2.388 57 A HA 0.648 4.968 4.320 -0.000 0.000 0.257 57 A C 1.104 178.736 177.584 0.081 0.000 1.095 57 A CA 1.342 53.419 52.037 0.067 0.000 0.791 57 A CB 0.246 19.269 19.000 0.038 0.000 1.029 57 A HN 2.510 nan 8.150 nan 0.000 0.489 58 N N -0.341 118.399 118.700 0.067 0.000 2.782 58 N HA -0.258 4.481 4.740 -0.000 0.000 0.251 58 N C 0.126 175.659 175.510 0.038 0.000 1.101 58 N CA 1.515 54.582 53.050 0.028 0.000 0.764 58 N CB -1.972 36.510 38.487 -0.009 0.000 1.122 58 N HN 0.824 nan 8.380 nan 0.000 0.561 59 F N 0.529 120.465 119.950 -0.023 0.000 2.026 59 F HA -0.162 4.366 4.527 0.001 0.000 0.296 59 F C 2.088 177.883 175.800 -0.008 0.000 1.133 59 F CA 1.978 59.965 58.000 -0.021 0.000 1.188 59 F CB -0.694 38.279 39.000 -0.045 0.000 0.968 59 F HN 0.183 nan 8.300 nan 0.000 0.476 60 I N 1.357 121.626 120.570 -0.502 0.000 2.118 60 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 60 I C 2.514 178.411 176.117 -0.368 0.000 1.070 60 I CA 1.770 62.716 61.300 -0.589 0.000 1.327 60 I CB -1.330 36.600 38.000 -0.118 0.000 1.034 60 I HN 0.349 nan 8.210 nan 0.000 0.405 61 A N -0.578 122.106 122.820 -0.226 0.000 1.865 61 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 61 A C 2.411 179.847 177.584 -0.247 0.000 1.191 61 A CA 2.542 54.459 52.037 -0.201 0.000 0.623 61 A CB -1.353 17.552 19.000 -0.159 0.000 0.826 61 A HN 0.337 nan 8.150 nan 0.000 0.444 62 V N -0.254 119.517 119.914 -0.238 0.000 2.358 62 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 62 V C 2.474 178.409 176.094 -0.265 0.000 1.047 62 V CA 2.028 64.188 62.300 -0.233 0.000 1.035 62 V CB -1.017 30.722 31.823 -0.140 0.000 0.658 62 V HN 0.808 nan 8.190 nan 0.000 0.452 63 H N 0.693 119.489 119.070 -0.458 0.000 2.321 63 H HA -0.221 4.335 4.556 0.000 0.000 0.295 63 H C 2.294 177.510 175.328 -0.188 0.000 1.102 63 H CA 2.429 58.200 56.048 -0.462 0.000 1.266 63 H CB 0.218 29.341 29.762 -1.066 0.000 1.363 63 H HN 0.576 nan 8.280 nan 0.000 0.492 64 E N 0.236 120.261 120.200 -0.293 0.000 2.046 64 E HA -0.153 4.196 4.350 -0.000 0.000 0.190 64 E C 2.552 178.924 176.600 -0.380 0.000 0.982 64 E CA 0.729 56.961 56.400 -0.280 0.000 0.800 64 E CB -0.155 29.434 29.700 -0.185 0.000 0.756 64 E HN 0.463 nan 8.360 nan 0.000 0.449 65 M N 0.933 120.284 119.600 -0.414 0.000 2.108 65 M HA -0.234 4.246 4.480 -0.000 0.000 0.257 65 M C 1.872 177.563 176.300 -1.015 0.000 1.071 65 M CA 1.401 56.337 55.300 -0.607 0.000 1.093 65 M CB 0.020 32.297 32.600 -0.538 0.000 1.345 65 M HN 0.087 nan 8.290 nan 0.000 0.403 66 L N 0.830 121.590 121.223 -0.771 0.000 2.017 66 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 66 L C 2.285 178.777 176.870 -0.630 0.000 1.073 66 L CA 1.963 56.379 54.840 -0.706 0.000 0.745 66 L CB -1.559 40.284 42.059 -0.360 0.000 0.894 66 L HN 0.398 nan 8.230 nan 0.000 0.432 67 D N -0.554 119.467 120.400 -0.632 0.000 2.158 67 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 67 D C 2.075 178.134 176.300 -0.402 0.000 0.995 67 D CA 1.417 55.052 54.000 -0.608 0.000 0.846 67 D CB -0.008 40.439 40.800 -0.589 0.000 0.941 67 D HN 0.384 nan 8.370 nan 0.000 0.456 68 G N -0.191 108.349 108.800 -0.433 0.000 2.446 68 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 68 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 68 G C 1.490 176.290 174.900 -0.167 0.000 1.168 68 G CA 0.538 45.464 45.100 -0.290 0.000 0.771 68 G HN 0.193 nan 8.290 nan 0.000 0.551 69 F N 0.960 120.666 119.950 -0.406 0.000 2.069 69 F HA 0.003 4.530 4.527 -0.001 0.000 0.298 69 F C 2.635 178.362 175.800 -0.122 0.000 1.113 69 F CA 0.964 58.661 58.000 -0.505 0.000 1.214 69 F CB -1.160 37.494 39.000 -0.577 0.000 0.978 69 F HN 0.068 nan 8.300 nan 0.000 0.474 70 R N 0.242 120.765 120.500 0.038 0.000 2.134 70 R HA -0.221 4.119 4.340 -0.000 0.000 0.248 70 R C 2.007 178.329 176.300 0.037 0.000 1.143 70 R CA 2.464 58.561 56.100 -0.006 0.000 0.957 70 R CB -0.717 29.484 30.300 -0.165 0.000 0.867 70 R HN 0.296 nan 8.270 nan 0.000 0.441 71 T N 0.437 114.997 114.554 0.010 0.000 2.708 71 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 71 T C 1.856 176.618 174.700 0.104 0.000 1.037 71 T CA 1.438 63.557 62.100 0.032 0.000 1.146 71 T CB -0.333 68.535 68.868 -0.001 0.000 0.865 71 T HN 0.477 nan 8.240 nan 0.000 0.435 72 A N 1.287 124.230 122.820 0.206 0.000 1.902 72 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 72 A C 2.202 180.013 177.584 0.378 0.000 1.181 72 A CA 1.133 53.360 52.037 0.316 0.000 0.623 72 A CB -0.830 18.558 19.000 0.647 0.000 0.818 72 A HN 0.308 nan 8.150 nan 0.000 0.443 73 L N 0.232 121.701 121.223 0.411 0.000 1.956 73 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 73 L C 2.455 179.522 176.870 0.327 0.000 1.073 73 L CA 1.636 56.723 54.840 0.411 0.000 0.762 73 L CB -0.878 41.322 42.059 0.235 0.000 0.889 73 L HN 0.351 nan 8.230 nan 0.000 0.433 74 I N -1.055 119.623 120.570 0.180 0.000 2.145 74 I HA -0.440 3.730 4.170 -0.000 0.000 0.244 74 I C 2.870 179.027 176.117 0.065 0.000 1.075 74 I CA 1.637 63.000 61.300 0.106 0.000 1.332 74 I CB -1.789 36.244 38.000 0.054 0.000 1.033 74 I HN 0.480 nan 8.210 nan 0.000 0.410 75 C N 1.143 120.458 119.300 0.024 0.000 2.418 75 C HA -0.234 4.226 4.460 -0.000 0.000 0.280 75 C C 2.951 177.872 174.990 -0.115 0.000 1.223 75 C CA 1.161 60.131 59.018 -0.082 0.000 1.736 75 C CB -1.191 26.447 27.740 -0.170 0.000 2.056 75 C HN 0.478 nan 8.230 nan 0.000 0.459 76 H N 0.278 119.364 119.070 0.026 0.000 2.267 76 H HA -0.158 4.396 4.556 -0.002 0.000 0.297 76 H C 2.318 177.528 175.328 -0.196 0.000 1.080 76 H CA 2.031 58.032 56.048 -0.079 0.000 1.278 76 H CB -1.243 28.495 29.762 -0.041 0.000 1.365 76 H HN 0.595 nan 8.280 nan 0.000 0.489 77 L N 0.595 121.802 121.223 -0.026 0.000 2.026 77 L HA -0.334 4.006 4.340 -0.000 0.000 0.231 77 L C 2.644 179.461 176.870 -0.089 0.000 1.095 77 L CA 2.269 57.043 54.840 -0.109 0.000 0.810 77 L CB -0.592 41.529 42.059 0.102 0.000 0.909 77 L HN 0.281 nan 8.230 nan 0.000 0.444 78 A N -1.313 121.485 122.820 -0.037 0.000 1.933 78 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 78 A C 2.181 179.732 177.584 -0.055 0.000 1.175 78 A CA 2.304 54.319 52.037 -0.038 0.000 0.628 78 A CB -1.108 17.878 19.000 -0.024 0.000 0.814 78 A HN 0.623 nan 8.150 nan 0.000 0.444 79 T N 0.068 114.582 114.554 -0.067 0.000 2.788 79 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 79 T C 1.923 176.577 174.700 -0.075 0.000 1.044 79 T CA 1.755 63.816 62.100 -0.065 0.000 1.139 79 T CB -0.302 68.529 68.868 -0.060 0.000 0.867 79 T HN 0.476 nan 8.240 nan 0.000 0.454 80 M N 0.834 120.367 119.600 -0.112 0.000 2.077 80 M HA 0.003 4.483 4.480 -0.000 0.000 0.261 80 M C 2.930 179.176 176.300 -0.089 0.000 1.070 80 M CA 1.516 56.739 55.300 -0.127 0.000 1.125 80 M CB -0.588 31.881 32.600 -0.217 0.000 1.339 80 M HN 0.292 nan 8.290 nan 0.000 0.409 81 A N 0.899 123.670 122.820 -0.081 0.000 1.884 81 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 81 A C 1.941 179.499 177.584 -0.043 0.000 1.197 81 A CA 2.268 54.274 52.037 -0.052 0.000 0.637 81 A CB -1.012 17.965 19.000 -0.038 0.000 0.827 81 A HN 0.597 nan 8.150 nan 0.000 0.450 82 E N -1.223 118.951 120.200 -0.043 0.000 2.085 82 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 82 E C 2.276 178.852 176.600 -0.040 0.000 0.994 82 E CA 1.293 57.671 56.400 -0.038 0.000 0.801 82 E CB -0.224 29.454 29.700 -0.037 0.000 0.743 82 E HN 0.483 nan 8.360 nan 0.000 0.453 83 R N 1.542 122.014 120.500 -0.047 0.000 2.096 83 R HA -0.161 4.179 4.340 -0.000 0.000 0.240 83 R C 2.065 178.340 176.300 -0.042 0.000 1.139 83 R CA 1.889 57.962 56.100 -0.046 0.000 0.952 83 R CB -0.936 29.333 30.300 -0.052 0.000 0.854 83 R HN 0.166 nan 8.270 nan 0.000 0.436 84 A N -0.171 122.623 122.820 -0.042 0.000 1.849 84 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 84 A C 2.391 179.957 177.584 -0.031 0.000 1.202 84 A CA 2.228 54.244 52.037 -0.035 0.000 0.629 84 A CB -1.122 17.857 19.000 -0.034 0.000 0.834 84 A HN 0.187 nan 8.150 nan 0.000 0.447 85 V N 0.158 120.054 119.914 -0.029 0.000 2.370 85 V HA -0.389 3.731 4.120 -0.000 0.000 0.252 85 V C 2.623 178.697 176.094 -0.033 0.000 1.068 85 V CA 2.471 64.755 62.300 -0.027 0.000 1.061 85 V CB -1.149 30.660 31.823 -0.024 0.000 0.656 85 V HN 0.675 nan 8.190 nan 0.000 0.455 86 Q N -0.529 119.248 119.800 -0.038 0.000 2.167 86 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 86 Q C 1.897 177.866 176.000 -0.051 0.000 0.970 86 Q CA 1.105 56.881 55.803 -0.046 0.000 0.855 86 Q CB -0.150 28.561 28.738 -0.044 0.000 0.911 86 Q HN 0.551 nan 8.270 nan 0.000 0.438 87 L N -0.503 120.694 121.223 -0.042 0.000 2.627 87 L HA 0.153 4.493 4.340 -0.000 0.000 0.232 87 L C 0.983 177.833 176.870 -0.034 0.000 1.150 87 L CA 0.362 55.178 54.840 -0.040 0.000 0.917 87 L CB -0.162 41.878 42.059 -0.032 0.000 1.104 87 L HN 0.452 nan 8.230 nan 0.000 0.445 88 G N -0.527 108.252 108.800 -0.035 0.000 2.195 88 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.246 88 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.246 88 G C 0.648 175.542 174.900 -0.010 0.000 0.984 88 G CA -0.112 44.975 45.100 -0.022 0.000 0.633 88 G HN 0.515 nan 8.290 nan 0.000 0.525 89 G N -1.154 107.638 108.800 -0.014 0.000 2.570 89 G HA2 0.562 4.522 3.960 -0.000 0.000 0.276 89 G HA3 0.562 4.522 3.960 -0.000 0.000 0.276 89 G C -0.368 174.527 174.900 -0.009 0.000 1.346 89 G CA 0.284 45.378 45.100 -0.010 0.000 1.034 89 G HN 1.056 nan 8.290 nan 0.000 0.512 90 V N 0.492 120.402 119.914 -0.007 0.000 2.447 90 V HA 0.554 4.674 4.120 -0.000 0.000 0.292 90 V C 0.509 176.599 176.094 -0.006 0.000 1.021 90 V CA -0.745 61.552 62.300 -0.004 0.000 0.850 90 V CB 0.982 32.805 31.823 0.000 0.000 1.005 90 V HN 1.084 nan 8.190 nan 0.000 0.426 91 A N 6.709 129.524 122.820 -0.009 0.000 2.488 91 A HA 0.614 4.934 4.320 -0.000 0.000 0.249 91 A C -0.329 177.254 177.584 -0.002 0.000 1.083 91 A CA 0.170 52.202 52.037 -0.009 0.000 0.768 91 A CB -0.027 18.965 19.000 -0.013 0.000 1.017 91 A HN 0.809 nan 8.150 nan 0.000 0.496 92 L N 2.959 124.182 121.223 0.000 0.000 2.298 92 L HA 0.620 4.959 4.340 -0.000 0.000 0.284 92 L C 0.879 177.755 176.870 0.011 0.000 1.013 92 L CA -0.126 54.718 54.840 0.007 0.000 0.824 92 L CB 1.812 43.875 42.059 0.008 0.000 1.221 92 L HN 0.849 nan 8.230 nan 0.000 0.418 93 G N 0.808 109.617 108.800 0.014 0.000 5.084 93 G HA2 0.162 4.122 3.960 -0.000 0.000 0.241 93 G HA3 0.162 4.122 3.960 -0.000 0.000 0.241 93 G C 0.104 175.018 174.900 0.024 0.000 0.918 93 G CA -0.103 45.010 45.100 0.021 0.000 0.754 93 G HN 0.508 nan 8.290 nan 0.000 0.478 94 T N -2.686 111.881 114.554 0.022 0.000 2.922 94 T HA 0.417 4.767 4.350 -0.000 0.000 0.285 94 T C 1.653 176.369 174.700 0.027 0.000 1.005 94 T CA 0.351 62.465 62.100 0.024 0.000 1.061 94 T CB 1.741 70.621 68.868 0.020 0.000 1.007 94 T HN -0.096 nan 8.240 nan 0.000 0.502 95 T N 2.095 116.667 114.554 0.030 0.000 2.624 95 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 95 T C 2.283 177.002 174.700 0.031 0.000 1.041 95 T CA 1.968 64.088 62.100 0.034 0.000 1.159 95 T CB -0.460 68.430 68.868 0.036 0.000 0.863 95 T HN 0.802 nan 8.240 nan 0.000 0.434 96 Q N 1.213 121.029 119.800 0.027 0.000 2.029 96 Q HA -0.125 4.215 4.340 -0.000 0.000 0.209 96 Q C 2.537 178.551 176.000 0.023 0.000 0.999 96 Q CA 1.528 57.346 55.803 0.024 0.000 0.857 96 Q CB -1.607 27.143 28.738 0.021 0.000 0.926 96 Q HN 0.482 nan 8.270 nan 0.000 0.415 97 V N 1.642 121.570 119.914 0.022 0.000 2.392 97 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 97 V C 2.547 178.656 176.094 0.024 0.000 1.059 97 V CA 1.453 63.765 62.300 0.021 0.000 1.051 97 V CB -0.593 31.241 31.823 0.019 0.000 0.658 97 V HN 0.231 nan 8.190 nan 0.000 0.455 98 I N 0.816 121.403 120.570 0.028 0.000 2.110 98 I HA -0.216 3.954 4.170 -0.000 0.000 0.236 98 I C 2.495 178.631 176.117 0.031 0.000 1.068 98 I CA 1.808 63.127 61.300 0.031 0.000 1.333 98 I CB -1.776 36.245 38.000 0.035 0.000 1.054 98 I HN 0.441 nan 8.210 nan 0.000 0.402 99 N N 0.863 119.583 118.700 0.032 0.000 2.247 99 N HA -0.215 4.525 4.740 -0.000 0.000 0.189 99 N C 1.917 177.444 175.510 0.028 0.000 1.009 99 N CA 1.897 54.967 53.050 0.033 0.000 0.872 99 N CB 0.133 38.641 38.487 0.034 0.000 0.980 99 N HN 0.379 nan 8.380 nan 0.000 0.436 100 S N 0.462 116.177 115.700 0.025 0.000 2.311 100 S HA 0.023 4.493 4.470 -0.000 0.000 0.209 100 S C 1.519 176.131 174.600 0.021 0.000 1.029 100 S CA 0.833 59.046 58.200 0.022 0.000 0.968 100 S CB -0.074 63.138 63.200 0.019 0.000 0.946 100 S HN 0.373 nan 8.310 nan 0.000 0.450 101 K N 1.253 121.666 120.400 0.021 0.000 2.444 101 K HA 0.102 4.421 4.320 -0.000 0.000 0.193 101 K C 0.448 177.061 176.600 0.022 0.000 1.024 101 K CA 0.053 56.352 56.287 0.020 0.000 1.077 101 K CB -0.126 32.385 32.500 0.019 0.000 0.833 101 K HN 0.357 nan 8.250 nan 0.000 0.517 102 T N 3.327 117.895 114.554 0.024 0.000 2.829 102 T HA 0.047 4.397 4.350 -0.000 0.000 0.293 102 T C -1.543 173.170 174.700 0.021 0.000 0.970 102 T CA -1.363 60.752 62.100 0.024 0.000 1.168 102 T CB 0.638 69.522 68.868 0.028 0.000 0.911 102 T HN 0.083 nan 8.240 nan 0.000 0.535 103 P HA 0.210 nan 4.420 nan 0.000 0.255 103 P C -0.306 177.001 177.300 0.013 0.000 1.301 103 P CA 0.043 63.151 63.100 0.014 0.000 0.817 103 P CB 0.112 31.819 31.700 0.011 0.000 1.259 104 L N 0.175 121.409 121.223 0.017 0.000 2.317 104 L HA 0.397 4.737 4.340 -0.000 0.000 0.281 104 L C 0.814 177.709 176.870 0.042 0.000 1.024 104 L CA -1.168 53.688 54.840 0.026 0.000 0.810 104 L CB 1.983 44.054 42.059 0.019 0.000 1.240 104 L HN -0.156 nan 8.230 nan 0.000 0.427 105 K N 2.037 122.465 120.400 0.047 0.000 2.485 105 K HA 0.038 4.357 4.320 -0.000 0.000 0.277 105 K C 0.273 176.917 176.600 0.073 0.000 0.990 105 K CA -0.068 56.247 56.287 0.046 0.000 0.994 105 K CB 0.872 33.392 32.500 0.033 0.000 0.906 105 K HN 0.599 nan 8.250 nan 0.000 0.488 106 S N 2.990 118.728 115.700 0.063 0.000 2.563 106 S HA -0.073 4.397 4.470 -0.000 0.000 0.284 106 S C -0.756 173.913 174.600 0.115 0.000 1.331 106 S CA -0.337 57.918 58.200 0.091 0.000 1.047 106 S CB 0.137 63.376 63.200 0.065 0.000 0.859 106 S HN 0.477 nan 8.310 nan 0.000 0.514 107 Y N 4.588 124.915 120.300 0.044 0.000 2.304 107 Y HA 0.389 4.939 4.550 -0.000 0.000 0.328 107 Y C -2.014 173.913 175.900 0.046 0.000 1.123 107 Y CA -2.072 56.060 58.100 0.053 0.000 1.218 107 Y CB 0.698 39.206 38.460 0.079 0.000 1.207 107 Y HN 0.556 nan 8.280 nan 0.000 0.495 108 P HA -0.059 nan 4.420 nan 0.000 0.258 108 P C -0.488 176.769 177.300 -0.072 0.000 1.187 108 P CA 0.552 63.489 63.100 -0.272 0.000 0.767 108 P CB 0.345 31.768 31.700 -0.462 0.000 0.770 109 L N 3.154 124.384 121.223 0.011 0.000 2.688 109 L HA 0.105 4.444 4.340 -0.000 0.000 0.234 109 L C 0.861 177.737 176.870 0.009 0.000 1.192 109 L CA 1.005 55.888 54.840 0.071 0.000 0.984 109 L CB -0.710 41.402 42.059 0.090 0.000 1.232 109 L HN 0.344 nan 8.230 nan 0.000 0.465 110 D N -2.277 118.080 120.400 -0.071 0.000 2.510 110 D HA 0.090 4.729 4.640 -0.000 0.000 0.234 110 D C 0.691 176.856 176.300 -0.226 0.000 1.178 110 D CA -0.248 53.697 54.000 -0.092 0.000 0.816 110 D CB -0.033 40.752 40.800 -0.024 0.000 1.143 110 D HN 0.201 nan 8.370 nan 0.000 0.526 111 I N -1.517 118.874 120.570 -0.298 0.000 2.945 111 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 111 I C 0.589 176.426 176.117 -0.467 0.000 1.093 111 I CA -0.406 60.690 61.300 -0.340 0.000 1.336 111 I CB 0.651 38.363 38.000 -0.480 0.000 1.435 111 I HN -0.092 nan 8.210 nan 0.000 0.593 112 H N 0.317 119.420 119.070 0.055 0.000 2.612 112 H HA 0.123 4.679 4.556 -0.000 0.000 0.193 112 H C 0.246 175.723 175.328 0.248 0.000 0.875 112 H CA -0.261 55.921 56.048 0.223 0.000 0.923 112 H CB 0.021 29.853 29.762 0.117 0.000 1.170 112 H HN 0.648 nan 8.280 nan 0.000 0.459 113 N N 2.532 121.376 118.700 0.241 0.000 2.412 113 N HA -0.059 4.681 4.740 -0.000 0.000 0.254 113 N C 1.472 177.134 175.510 0.253 0.000 1.232 113 N CA 0.235 53.400 53.050 0.192 0.000 0.880 113 N CB 1.484 40.033 38.487 0.104 0.000 1.076 113 N HN -0.109 nan 8.380 nan 0.000 0.458 114 V N 3.895 123.950 119.914 0.234 0.000 2.218 114 V HA -0.339 3.781 4.120 -0.000 0.000 0.251 114 V C 2.500 178.709 176.094 0.191 0.000 1.057 114 V CA 1.819 64.256 62.300 0.229 0.000 1.022 114 V CB -0.653 31.266 31.823 0.161 0.000 0.645 114 V HN 0.710 nan 8.190 nan 0.000 0.451 115 Q N -0.452 119.420 119.800 0.120 0.000 2.118 115 Q HA -0.292 4.048 4.340 -0.000 0.000 0.211 115 Q C 2.044 178.091 176.000 0.079 0.000 0.998 115 Q CA 2.267 58.120 55.803 0.084 0.000 0.872 115 Q CB -0.908 27.863 28.738 0.055 0.000 0.925 115 Q HN 0.687 nan 8.270 nan 0.000 0.414 116 D N -0.384 120.048 120.400 0.054 0.000 2.106 116 D HA -0.166 4.473 4.640 -0.000 0.000 0.191 116 D C 1.915 178.204 176.300 -0.019 0.000 0.997 116 D CA 1.144 55.129 54.000 -0.026 0.000 0.834 116 D CB -0.390 40.342 40.800 -0.113 0.000 0.956 116 D HN 0.403 nan 8.370 nan 0.000 0.448 117 H N -0.186 118.947 119.070 0.106 0.000 2.321 117 H HA -0.083 4.473 4.556 -0.000 0.000 0.300 117 H C 2.324 177.751 175.328 0.166 0.000 1.087 117 H CA 0.720 56.885 56.048 0.194 0.000 1.319 117 H CB -0.377 29.511 29.762 0.210 0.000 1.379 117 H HN 0.093 nan 8.280 nan 0.000 0.501 118 L N 1.251 122.612 121.223 0.230 0.000 1.997 118 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 118 L C 2.531 179.473 176.870 0.120 0.000 1.074 118 L CA 1.740 56.660 54.840 0.134 0.000 0.763 118 L CB -0.604 41.504 42.059 0.083 0.000 0.890 118 L HN 0.140 nan 8.230 nan 0.000 0.434 119 K N -0.960 119.499 120.400 0.098 0.000 2.009 119 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 119 K C 2.093 178.750 176.600 0.094 0.000 1.049 119 K CA 1.401 57.732 56.287 0.073 0.000 0.929 119 K CB -0.198 32.325 32.500 0.038 0.000 0.714 119 K HN 0.246 nan 8.250 nan 0.000 0.440 120 E N 0.899 121.159 120.200 0.101 0.000 2.085 120 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 120 E C 2.141 178.917 176.600 0.294 0.000 0.994 120 E CA 1.113 57.590 56.400 0.128 0.000 0.801 120 E CB -0.202 29.494 29.700 -0.007 0.000 0.743 120 E HN 0.306 nan 8.360 nan 0.000 0.453 121 L N 0.378 121.810 121.223 0.348 0.000 2.027 121 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 121 L C 2.610 179.641 176.870 0.268 0.000 1.074 121 L CA 1.056 56.093 54.840 0.330 0.000 0.745 121 L CB -0.602 41.575 42.059 0.195 0.000 0.898 121 L HN 0.059 nan 8.230 nan 0.000 0.433 122 A N 0.190 123.104 122.820 0.155 0.000 1.892 122 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 122 A C 1.904 179.583 177.584 0.157 0.000 1.188 122 A CA 2.345 54.458 52.037 0.126 0.000 0.631 122 A CB -0.645 18.409 19.000 0.090 0.000 0.822 122 A HN 0.386 nan 8.150 nan 0.000 0.447 123 D N -0.526 119.958 120.400 0.141 0.000 2.078 123 D HA -0.139 4.500 4.640 -0.000 0.000 0.193 123 D C 2.292 178.665 176.300 0.122 0.000 0.990 123 D CA 1.394 55.461 54.000 0.111 0.000 0.827 123 D CB -0.400 40.451 40.800 0.085 0.000 0.975 123 D HN 0.425 nan 8.370 nan 0.000 0.451 124 R N -0.010 120.586 120.500 0.159 0.000 2.091 124 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 124 R C 2.399 178.734 176.300 0.058 0.000 1.136 124 R CA 0.870 57.037 56.100 0.111 0.000 0.959 124 R CB -1.083 29.305 30.300 0.148 0.000 0.856 124 R HN 0.350 nan 8.270 nan 0.000 0.437 125 Y N 1.465 121.766 120.300 0.001 0.000 2.181 125 Y HA -0.157 4.393 4.550 -0.001 0.000 0.288 125 Y C 2.745 178.616 175.900 -0.048 0.000 1.146 125 Y CA 1.297 59.372 58.100 -0.042 0.000 1.164 125 Y CB -0.608 37.842 38.460 -0.017 0.000 0.982 125 Y HN 0.147 nan 8.280 nan 0.000 0.515 126 A N 0.304 123.209 122.820 0.142 0.000 1.865 126 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 126 A C 2.161 179.755 177.584 0.017 0.000 1.191 126 A CA 1.933 54.012 52.037 0.070 0.000 0.623 126 A CB -0.938 18.104 19.000 0.071 0.000 0.826 126 A HN 0.341 nan 8.150 nan 0.000 0.444 127 I N 0.138 120.714 120.570 0.011 0.000 2.087 127 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 127 I C 2.562 178.652 176.117 -0.046 0.000 1.054 127 I CA 1.622 62.915 61.300 -0.012 0.000 1.311 127 I CB -1.693 36.302 38.000 -0.009 0.000 1.024 127 I HN 0.176 nan 8.210 nan 0.000 0.402 128 V N 1.348 121.200 119.914 -0.103 0.000 2.343 128 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 128 V C 2.858 178.869 176.094 -0.138 0.000 1.051 128 V CA 1.726 63.925 62.300 -0.168 0.000 1.036 128 V CB -1.366 30.232 31.823 -0.374 0.000 0.654 128 V HN 0.481 nan 8.190 nan 0.000 0.451 129 A N 0.776 123.521 122.820 -0.125 0.000 1.883 129 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 129 A C 2.118 179.670 177.584 -0.053 0.000 1.186 129 A CA 2.217 54.199 52.037 -0.090 0.000 0.624 129 A CB -0.665 18.310 19.000 -0.042 0.000 0.822 129 A HN 0.612 nan 8.150 nan 0.000 0.444 130 N N 0.019 118.699 118.700 -0.033 0.000 2.106 130 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 130 N C 1.538 177.038 175.510 -0.018 0.000 1.029 130 N CA 1.518 54.555 53.050 -0.021 0.000 0.848 130 N CB -0.585 37.896 38.487 -0.011 0.000 1.007 130 N HN 0.553 nan 8.380 nan 0.000 0.423 131 D N 1.151 121.542 120.400 -0.014 0.000 2.092 131 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 131 D C 1.947 178.252 176.300 0.007 0.000 0.994 131 D CA 0.635 54.633 54.000 -0.002 0.000 0.828 131 D CB -0.327 40.475 40.800 0.004 0.000 0.963 131 D HN -0.001 nan 8.370 nan 0.000 0.450 132 V N 0.601 120.527 119.914 0.020 0.000 2.343 132 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 132 V C 2.666 178.757 176.094 -0.005 0.000 1.051 132 V CA 2.410 64.732 62.300 0.036 0.000 1.036 132 V CB -0.478 31.411 31.823 0.109 0.000 0.654 132 V HN 0.202 nan 8.190 nan 0.000 0.451 133 R N -0.532 119.955 120.500 -0.022 0.000 2.117 133 R HA -0.229 4.111 4.340 -0.000 0.000 0.243 133 R C 2.248 178.532 176.300 -0.027 0.000 1.143 133 R CA 1.967 58.047 56.100 -0.034 0.000 0.968 133 R CB -0.147 30.129 30.300 -0.040 0.000 0.863 133 R HN 0.371 nan 8.270 nan 0.000 0.444 134 K N 0.112 120.500 120.400 -0.019 0.000 2.044 134 K HA 0.114 4.434 4.320 -0.000 0.000 0.204 134 K C 1.850 178.441 176.600 -0.015 0.000 1.049 134 K CA 1.362 57.640 56.287 -0.016 0.000 0.945 134 K CB -0.512 31.981 32.500 -0.011 0.000 0.724 134 K HN 0.252 nan 8.250 nan 0.000 0.440 135 A N 1.176 123.989 122.820 -0.012 0.000 2.054 135 A HA -0.214 4.105 4.320 -0.000 0.000 0.223 135 A C 2.043 179.615 177.584 -0.021 0.000 1.169 135 A CA 1.631 53.660 52.037 -0.013 0.000 0.655 135 A CB -1.025 17.970 19.000 -0.009 0.000 0.812 135 A HN 0.302 nan 8.150 nan 0.000 0.462 136 I N -0.626 119.929 120.570 -0.025 0.000 2.423 136 I HA -0.218 3.951 4.170 -0.000 0.000 0.254 136 I C 2.541 178.643 176.117 -0.025 0.000 1.151 136 I CA 0.957 62.239 61.300 -0.030 0.000 1.421 136 I CB -0.663 37.317 38.000 -0.034 0.000 1.079 136 I HN 0.409 nan 8.210 nan 0.000 0.431 137 G N 0.937 109.725 108.800 -0.021 0.000 2.424 137 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.214 137 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.214 137 G C 1.407 176.297 174.900 -0.017 0.000 1.202 137 G CA 0.293 45.382 45.100 -0.019 0.000 0.793 137 G HN 0.428 nan 8.290 nan 0.000 0.534 138 E N 0.995 121.186 120.200 -0.016 0.000 2.331 138 E HA 0.039 4.388 4.350 -0.000 0.000 0.199 138 E C 1.459 178.049 176.600 -0.016 0.000 1.008 138 E CA 0.198 56.590 56.400 -0.014 0.000 0.843 138 E CB -0.154 29.538 29.700 -0.012 0.000 0.761 138 E HN 0.368 nan 8.360 nan 0.000 0.507 139 A N 1.769 124.577 122.820 -0.020 0.000 2.473 139 A HA -0.029 4.291 4.320 -0.000 0.000 0.282 139 A C 0.804 178.376 177.584 -0.020 0.000 1.163 139 A CA 0.126 52.149 52.037 -0.023 0.000 0.827 139 A CB 0.105 19.088 19.000 -0.027 0.000 1.098 139 A HN 0.101 nan 8.150 nan 0.000 0.515 140 K N 1.597 121.986 120.400 -0.018 0.000 2.044 140 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 140 K C 0.421 177.010 176.600 -0.017 0.000 1.049 140 K CA 0.906 57.184 56.287 -0.016 0.000 0.945 140 K CB -0.046 32.445 32.500 -0.014 0.000 0.724 140 K HN 0.770 nan 8.250 nan 0.000 0.440 141 D N 1.582 121.970 120.400 -0.020 0.000 2.371 141 D HA -0.045 4.595 4.640 -0.000 0.000 0.256 141 D C 0.413 176.700 176.300 -0.023 0.000 1.193 141 D CA 0.111 54.099 54.000 -0.021 0.000 0.881 141 D CB 0.705 41.490 40.800 -0.024 0.000 1.143 141 D HN 0.029 nan 8.370 nan 0.000 0.473 142 D N 3.408 123.795 120.400 -0.021 0.000 2.106 142 D HA -0.192 4.447 4.640 -0.000 0.000 0.191 142 D C 1.028 177.314 176.300 -0.024 0.000 0.997 142 D CA 1.193 55.181 54.000 -0.021 0.000 0.834 142 D CB 0.080 40.869 40.800 -0.018 0.000 0.956 142 D HN 0.555 nan 8.370 nan 0.000 0.448 143 D N 0.395 120.780 120.400 -0.024 0.000 2.103 143 D HA -0.126 4.514 4.640 -0.000 0.000 0.190 143 D C 2.128 178.410 176.300 -0.031 0.000 0.997 143 D CA 1.504 55.489 54.000 -0.026 0.000 0.833 143 D CB -0.851 39.933 40.800 -0.027 0.000 0.961 143 D HN 0.144 nan 8.370 nan 0.000 0.447 144 T N 0.779 115.313 114.554 -0.034 0.000 2.737 144 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 144 T C 1.944 176.619 174.700 -0.042 0.000 1.040 144 T CA 1.687 63.763 62.100 -0.040 0.000 1.142 144 T CB -0.382 68.463 68.868 -0.039 0.000 0.861 144 T HN 0.250 nan 8.240 nan 0.000 0.456 145 A N 1.456 124.255 122.820 -0.035 0.000 1.877 145 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 145 A C 2.077 179.639 177.584 -0.036 0.000 1.186 145 A CA 2.142 54.158 52.037 -0.034 0.000 0.620 145 A CB -0.998 17.985 19.000 -0.028 0.000 0.822 145 A HN 0.554 nan 8.150 nan 0.000 0.443 146 D N -0.167 120.215 120.400 -0.031 0.000 2.103 146 D HA -0.180 4.459 4.640 -0.000 0.000 0.190 146 D C 1.769 178.052 176.300 -0.028 0.000 0.997 146 D CA 1.892 55.876 54.000 -0.027 0.000 0.833 146 D CB -0.245 40.542 40.800 -0.021 0.000 0.961 146 D HN 0.456 nan 8.370 nan 0.000 0.447 147 I N 0.049 120.601 120.570 -0.030 0.000 2.181 147 I HA -0.317 3.853 4.170 -0.000 0.000 0.247 147 I C 2.312 178.401 176.117 -0.048 0.000 1.081 147 I CA 0.977 62.260 61.300 -0.028 0.000 1.340 147 I CB -0.401 37.572 38.000 -0.045 0.000 1.036 147 I HN 0.219 nan 8.210 nan 0.000 0.417 148 L N -0.309 120.874 121.223 -0.068 0.000 2.109 148 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 148 L C 2.609 179.430 176.870 -0.081 0.000 1.086 148 L CA 1.251 56.039 54.840 -0.087 0.000 0.760 148 L CB -0.868 41.149 42.059 -0.070 0.000 0.910 148 L HN 0.204 nan 8.230 nan 0.000 0.437 149 T N 0.161 114.678 114.554 -0.061 0.000 2.720 149 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 149 T C 2.061 176.715 174.700 -0.076 0.000 1.037 149 T CA 1.444 63.507 62.100 -0.062 0.000 1.144 149 T CB -0.282 68.559 68.868 -0.044 0.000 0.864 149 T HN 0.440 nan 8.240 nan 0.000 0.444 150 A N 1.489 124.278 122.820 -0.052 0.000 1.877 150 A HA 0.165 4.485 4.320 -0.000 0.000 0.216 150 A C 2.662 180.158 177.584 -0.146 0.000 1.186 150 A CA 1.878 53.902 52.037 -0.022 0.000 0.620 150 A CB -1.194 17.847 19.000 0.069 0.000 0.822 150 A HN 0.510 nan 8.150 nan 0.000 0.443 151 A N -0.605 122.045 122.820 -0.283 0.000 1.845 151 A HA -0.135 4.184 4.320 -0.000 0.000 0.215 151 A C 2.505 179.830 177.584 -0.431 0.000 1.195 151 A CA 2.393 53.990 52.037 -0.734 0.000 0.616 151 A CB -1.271 17.495 19.000 -0.391 0.000 0.832 151 A HN 0.698 nan 8.150 nan 0.000 0.443 152 S N -0.534 115.039 115.700 -0.212 0.000 2.368 152 S HA -0.330 4.140 4.470 -0.000 0.000 0.226 152 S C 2.175 176.642 174.600 -0.222 0.000 1.044 152 S CA 2.196 60.298 58.200 -0.163 0.000 1.062 152 S CB -0.449 62.688 63.200 -0.106 0.000 0.931 152 S HN 0.555 nan 8.310 nan 0.000 0.440 153 R N 0.724 121.104 120.500 -0.201 0.000 2.134 153 R HA -0.159 4.181 4.340 -0.000 0.000 0.248 153 R C 1.921 178.046 176.300 -0.291 0.000 1.143 153 R CA 2.433 58.419 56.100 -0.190 0.000 0.957 153 R CB -0.617 29.606 30.300 -0.129 0.000 0.867 153 R HN 0.475 nan 8.270 nan 0.000 0.441 154 D N -0.476 119.669 120.400 -0.424 0.000 2.077 154 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 154 D C 1.865 177.488 176.300 -1.129 0.000 0.986 154 D CA 0.869 54.394 54.000 -0.792 0.000 0.829 154 D CB -0.272 40.069 40.800 -0.764 0.000 0.983 154 D HN 0.071 nan 8.370 nan 0.000 0.453 155 L N 1.246 121.996 121.223 -0.788 0.000 2.010 155 L HA -0.240 4.100 4.340 -0.000 0.000 0.219 155 L C 1.844 178.538 176.870 -0.293 0.000 1.077 155 L CA 1.879 56.418 54.840 -0.500 0.000 0.773 155 L CB -1.174 40.702 42.059 -0.305 0.000 0.892 155 L HN 0.079 nan 8.230 nan 0.000 0.436 156 D N -0.589 119.668 120.400 -0.239 0.000 2.104 156 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 156 D C 2.199 178.464 176.300 -0.059 0.000 0.994 156 D CA 1.273 55.203 54.000 -0.115 0.000 0.830 156 D CB -0.081 40.651 40.800 -0.114 0.000 0.959 156 D HN 0.290 nan 8.370 nan 0.000 0.452 157 K N -0.039 120.271 120.400 -0.149 0.000 2.063 157 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 157 K C 2.205 178.792 176.600 -0.022 0.000 1.048 157 K CA 0.978 57.247 56.287 -0.030 0.000 0.928 157 K CB -0.298 32.118 32.500 -0.141 0.000 0.713 157 K HN 0.189 nan 8.250 nan 0.000 0.442 158 F N 0.659 120.373 119.950 -0.393 0.000 2.069 158 F HA -0.260 4.267 4.527 0.000 0.000 0.298 158 F C 2.390 177.966 175.800 -0.374 0.000 1.113 158 F CA 0.095 57.650 58.000 -0.741 0.000 1.214 158 F CB -0.362 38.027 39.000 -1.019 0.000 0.978 158 F HN 0.124 nan 8.300 nan 0.000 0.474 159 L N 0.594 121.849 121.223 0.053 0.000 2.013 159 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 159 L C 2.143 179.119 176.870 0.177 0.000 1.073 159 L CA 1.915 56.809 54.840 0.090 0.000 0.753 159 L CB -1.347 40.787 42.059 0.125 0.000 0.890 159 L HN 0.378 nan 8.230 nan 0.000 0.432 160 W N -0.284 121.036 121.300 0.033 0.000 2.318 160 W HA -0.282 4.377 4.660 -0.001 0.000 0.313 160 W C 2.278 178.957 176.519 0.267 0.000 1.221 160 W CA 1.757 59.166 57.345 0.106 0.000 1.266 160 W CB -0.900 28.601 29.460 0.069 0.000 1.150 160 W HN 0.195 nan 8.180 nan 0.000 0.496 161 F N 0.594 120.429 119.950 -0.191 0.000 2.134 161 F HA -0.168 4.359 4.527 0.000 0.000 0.299 161 F C 2.393 178.102 175.800 -0.151 0.000 1.097 161 F CA 1.432 59.236 58.000 -0.327 0.000 1.264 161 F CB -1.345 37.628 39.000 -0.045 0.000 1.001 161 F HN -0.113 nan 8.300 nan 0.000 0.479 162 I N -0.332 120.324 120.570 0.144 0.000 2.142 162 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 162 I C 2.306 178.441 176.117 0.030 0.000 1.078 162 I CA 1.489 62.815 61.300 0.042 0.000 1.343 162 I CB -0.700 37.262 38.000 -0.063 0.000 1.046 162 I HN 0.131 nan 8.210 nan 0.000 0.405 163 E N 0.978 121.218 120.200 0.065 0.000 2.033 163 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 163 E C 2.247 178.879 176.600 0.053 0.000 1.011 163 E CA 1.870 58.319 56.400 0.081 0.000 0.815 163 E CB -0.169 29.617 29.700 0.143 0.000 0.755 163 E HN 0.351 nan 8.360 nan 0.000 0.451 164 S N 1.034 116.751 115.700 0.028 0.000 2.461 164 S HA -0.130 4.340 4.470 -0.000 0.000 0.246 164 S C 1.345 175.903 174.600 -0.070 0.000 1.007 164 S CA 0.737 58.917 58.200 -0.032 0.000 0.976 164 S CB -0.183 62.892 63.200 -0.208 0.000 0.763 164 S HN 0.244 nan 8.310 nan 0.000 0.508 165 N N 0.501 119.159 118.700 -0.069 0.000 2.299 165 N HA 0.218 4.958 4.740 -0.000 0.000 0.187 165 N C 0.008 175.505 175.510 -0.021 0.000 1.099 165 N CA 0.165 53.174 53.050 -0.069 0.000 0.867 165 N CB 0.242 38.675 38.487 -0.090 0.000 0.974 165 N HN 0.405 nan 8.380 nan 0.000 0.477 166 I N 2.825 123.398 120.570 0.004 0.000 2.396 166 I HA 0.011 4.181 4.170 -0.000 0.000 0.289 166 I C 1.010 177.139 176.117 0.020 0.000 1.056 166 I CA -0.334 60.979 61.300 0.022 0.000 1.365 166 I CB 0.551 38.573 38.000 0.036 0.000 1.407 166 I HN 0.079 nan 8.210 nan 0.000 0.509 167 E N 0.000 120.210 120.200 0.017 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 167 E CA 0.000 56.410 56.400 0.016 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440