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 1jb3_1_A DATA FIRST_RESID 6 DATA SEQUENCE ELQRREEEAN VVLTGTVEEI MNVDPVHHTY SCKVRVWRYL KGKDIVTHEI DATA SEQUENCE LLDGGNKVVI GGFGDPLICD NQVSTGDTRI FFVNPAPQYM WPAHRNELML DATA SEQUENCE NSSLMRITLR NLEEVEHCVE EHRKLLA 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.555 176.600 -0.076 0.000 1.382 6 E CA 0.000 56.362 56.400 -0.064 0.000 0.976 6 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 7 L N 1.926 123.111 121.223 -0.063 0.000 2.043 7 L HA -0.222 4.115 4.340 -0.004 0.000 0.212 7 L C 2.304 179.173 176.870 -0.002 0.000 1.075 7 L CA 2.417 57.230 54.840 -0.046 0.000 0.752 7 L CB -0.497 41.564 42.059 0.003 0.000 0.891 7 L HN 0.689 nan 8.230 nan 0.000 0.432 8 Q N -0.812 118.984 119.800 -0.006 0.000 2.096 8 Q HA -0.292 4.046 4.340 -0.004 0.000 0.204 8 Q C 2.470 178.452 176.000 -0.030 0.000 0.982 8 Q CA 2.091 57.889 55.803 -0.008 0.000 0.850 8 Q CB -0.140 28.586 28.738 -0.020 0.000 0.901 8 Q HN 0.541 nan 8.270 nan 0.000 0.422 9 R N -0.239 120.237 120.500 -0.039 0.000 2.073 9 R HA -0.081 4.256 4.340 -0.004 0.000 0.229 9 R C 2.285 178.566 176.300 -0.031 0.000 1.120 9 R CA 1.254 57.328 56.100 -0.045 0.000 0.967 9 R CB 0.042 30.314 30.300 -0.047 0.000 0.862 9 R HN 0.173 nan 8.270 nan 0.000 0.436 10 R N 0.273 120.742 120.500 -0.052 0.000 2.083 10 R HA -0.143 4.194 4.340 -0.004 0.000 0.237 10 R C 2.331 178.724 176.300 0.155 0.000 1.137 10 R CA 1.559 57.618 56.100 -0.067 0.000 0.951 10 R CB -0.350 29.737 30.300 -0.354 0.000 0.851 10 R HN 0.281 nan 8.270 nan 0.000 0.434 11 E N 1.095 121.421 120.200 0.211 0.000 2.110 11 E HA -0.201 4.147 4.350 -0.004 0.000 0.193 11 E C 1.622 178.292 176.600 0.116 0.000 0.988 11 E CA 1.262 57.826 56.400 0.274 0.000 0.804 11 E CB 0.161 29.987 29.700 0.210 0.000 0.745 11 E HN 0.278 nan 8.360 nan 0.000 0.458 12 E N 0.464 120.661 120.200 -0.004 0.000 2.106 12 E HA -0.150 4.198 4.350 -0.004 0.000 0.192 12 E C 1.623 178.221 176.600 -0.004 0.000 0.984 12 E CA 0.818 57.155 56.400 -0.105 0.000 0.806 12 E CB -0.057 29.537 29.700 -0.177 0.000 0.750 12 E HN 0.463 nan 8.360 nan 0.000 0.458 13 E N -0.055 120.164 120.200 0.032 0.000 2.489 13 E HA 0.169 4.516 4.350 -0.004 0.000 0.193 13 E C -0.004 176.645 176.600 0.082 0.000 1.057 13 E CA -0.173 56.254 56.400 0.045 0.000 0.866 13 E CB 0.643 30.357 29.700 0.023 0.000 0.916 13 E HN -0.001 nan 8.360 nan 0.000 0.500 14 A N 1.333 124.229 122.820 0.128 0.000 2.285 14 A HA 0.271 4.588 4.320 -0.004 0.000 0.310 14 A C 0.265 177.907 177.584 0.097 0.000 1.266 14 A CA -0.712 51.409 52.037 0.140 0.000 0.832 14 A CB 0.437 19.594 19.000 0.262 0.000 1.163 14 A HN 0.004 nan 8.150 nan 0.000 0.499 15 N N 0.743 119.488 118.700 0.075 0.000 2.457 15 N HA -0.001 4.737 4.740 -0.004 0.000 0.180 15 N C -0.126 175.413 175.510 0.048 0.000 1.050 15 N CA 0.928 54.017 53.050 0.065 0.000 0.906 15 N CB 0.475 38.996 38.487 0.056 0.000 0.968 15 N HN 0.418 nan 8.380 nan 0.000 0.445 16 V N 1.165 121.104 119.914 0.041 0.000 2.638 16 V HA 0.393 4.510 4.120 -0.004 0.000 0.306 16 V C -0.462 175.619 176.094 -0.022 0.000 1.052 16 V CA -0.732 61.588 62.300 0.034 0.000 0.885 16 V CB 2.659 34.518 31.823 0.060 0.000 0.999 16 V HN -0.308 nan 8.190 nan 0.000 0.424 17 V N 6.256 126.133 119.914 -0.062 0.000 2.577 17 V HA 0.700 4.818 4.120 -0.004 0.000 0.303 17 V C -0.686 175.353 176.094 -0.091 0.000 1.042 17 V CA -0.510 61.654 62.300 -0.227 0.000 0.872 17 V CB 1.622 33.170 31.823 -0.458 0.000 0.998 17 V HN 0.815 nan 8.190 nan 0.000 0.423 18 L N 2.070 123.259 121.223 -0.056 0.000 2.403 18 L HA 0.993 5.330 4.340 -0.004 0.000 0.253 18 L C -0.429 176.492 176.870 0.086 0.000 1.045 18 L CA -0.488 54.314 54.840 -0.063 0.000 0.845 18 L CB 2.129 44.058 42.059 -0.217 0.000 1.447 18 L HN 0.485 nan 8.230 nan 0.000 0.411 19 T N -0.738 113.853 114.554 0.063 0.000 2.885 19 T HA 0.936 5.284 4.350 -0.004 0.000 0.285 19 T C -0.302 174.544 174.700 0.242 0.000 1.019 19 T CA 0.219 62.460 62.100 0.235 0.000 1.010 19 T CB 1.118 70.164 68.868 0.296 0.000 1.022 19 T HN 1.408 nan 8.240 nan 0.000 0.466 20 G N 1.175 110.197 108.800 0.370 0.000 2.441 20 G HA2 0.523 4.481 3.960 -0.004 0.000 0.294 20 G HA3 0.523 4.481 3.960 -0.004 0.000 0.294 20 G C -0.855 174.229 174.900 0.307 0.000 1.393 20 G CA -0.092 45.163 45.100 0.258 0.000 0.796 20 G HN 0.913 nan 8.290 nan 0.000 0.494 21 T N -1.504 113.154 114.554 0.173 0.000 2.841 21 T HA 0.576 4.924 4.350 -0.004 0.000 0.283 21 T C -0.153 174.614 174.700 0.113 0.000 1.000 21 T CA -0.498 61.695 62.100 0.155 0.000 0.977 21 T CB 1.469 70.384 68.868 0.077 0.000 0.979 21 T HN 0.910 nan 8.240 nan 0.000 0.446 22 V N 5.182 125.178 119.914 0.137 0.000 2.485 22 V HA 0.144 4.261 4.120 -0.004 0.000 0.287 22 V C 1.320 177.431 176.094 0.028 0.000 1.022 22 V CA 0.354 62.697 62.300 0.072 0.000 1.067 22 V CB 0.204 32.065 31.823 0.064 0.000 0.967 22 V HN 1.036 nan 8.190 nan 0.000 0.479 23 E N 3.075 123.280 120.200 0.009 0.000 2.307 23 E HA 0.144 4.491 4.350 -0.004 0.000 0.195 23 E C 0.609 177.207 176.600 -0.004 0.000 0.975 23 E CA 0.236 56.639 56.400 0.003 0.000 0.878 23 E CB 0.893 30.595 29.700 0.002 0.000 0.845 23 E HN 0.811 nan 8.360 nan 0.000 0.488 24 E N 0.593 120.788 120.200 -0.008 0.000 2.381 24 E HA 0.205 4.552 4.350 -0.004 0.000 0.286 24 E C -1.588 175.006 176.600 -0.009 0.000 0.960 24 E CA -0.570 55.824 56.400 -0.010 0.000 0.793 24 E CB 1.333 31.030 29.700 -0.005 0.000 1.225 24 E HN -0.127 nan 8.360 nan 0.000 0.420 25 I N 4.944 125.505 120.570 -0.015 0.000 2.416 25 I HA 0.136 4.303 4.170 -0.004 0.000 0.288 25 I C 0.792 176.924 176.117 0.026 0.000 1.051 25 I CA 0.212 61.511 61.300 -0.001 0.000 1.375 25 I CB 0.575 38.538 38.000 -0.061 0.000 1.407 25 I HN 0.522 nan 8.210 nan 0.000 0.516 26 M N 3.631 123.282 119.600 0.085 0.000 2.237 26 M HA 0.330 4.807 4.480 -0.004 0.000 0.209 26 M C 0.332 176.691 176.300 0.098 0.000 1.058 26 M CA -0.638 54.711 55.300 0.081 0.000 1.376 26 M CB 0.029 32.685 32.600 0.094 0.000 1.151 26 M HN 0.400 nan 8.290 nan 0.000 0.711 27 N N -0.258 118.497 118.700 0.092 0.000 2.503 27 N HA 0.291 5.028 4.740 -0.004 0.000 0.267 27 N C -0.953 174.651 175.510 0.157 0.000 1.214 27 N CA -0.517 52.586 53.050 0.088 0.000 0.959 27 N CB 1.228 39.742 38.487 0.046 0.000 1.142 27 N HN 0.153 nan 8.380 nan 0.000 0.455 28 V N 0.971 120.968 119.914 0.139 0.000 2.686 28 V HA 0.031 4.149 4.120 -0.004 0.000 0.295 28 V C 0.090 176.283 176.094 0.164 0.000 1.057 28 V CA -0.127 62.290 62.300 0.195 0.000 1.012 28 V CB 1.433 33.340 31.823 0.141 0.000 1.006 28 V HN 0.653 nan 8.190 nan 0.000 0.477 29 D N 5.764 126.300 120.400 0.226 0.000 2.467 29 D HA 0.286 4.923 4.640 -0.004 0.000 0.220 29 D C -1.261 175.141 176.300 0.169 0.000 1.103 29 D CA -2.180 51.950 54.000 0.217 0.000 0.886 29 D CB 1.795 42.834 40.800 0.397 0.000 1.025 29 D HN 0.224 nan 8.370 nan 0.000 0.514 30 P HA -0.155 nan 4.420 nan 0.000 0.218 30 P C 1.441 178.712 177.300 -0.048 0.000 1.148 30 P CA 0.521 63.623 63.100 0.004 0.000 0.822 30 P CB 0.547 32.239 31.700 -0.013 0.000 0.784 31 V N -0.095 119.766 119.914 -0.089 0.000 2.453 31 V HA -0.160 3.958 4.120 -0.004 0.000 0.247 31 V C 1.854 177.719 176.094 -0.383 0.000 1.048 31 V CA 1.983 64.115 62.300 -0.279 0.000 1.049 31 V CB -1.675 29.890 31.823 -0.430 0.000 0.672 31 V HN 0.226 nan 8.190 nan 0.000 0.457 32 H N -2.265 116.892 119.070 0.146 0.000 2.652 32 H HA 0.315 4.868 4.556 -0.004 0.000 0.274 32 H C 0.714 176.184 175.328 0.236 0.000 1.021 32 H CA 0.084 56.232 56.048 0.167 0.000 1.187 32 H CB -0.231 29.625 29.762 0.156 0.000 1.505 32 H HN 0.563 nan 8.280 nan 0.000 0.530 33 H N 0.248 119.411 119.070 0.155 0.000 2.819 33 H HA -0.196 4.357 4.556 -0.005 0.000 0.315 33 H C -0.445 174.996 175.328 0.189 0.000 1.242 33 H CA 0.691 56.827 56.048 0.147 0.000 1.157 33 H CB -0.607 29.222 29.762 0.111 0.000 1.451 33 H HN 0.445 nan 8.280 nan 0.000 0.430 34 T N -0.004 114.772 114.554 0.370 0.000 2.812 34 T HA 0.623 4.971 4.350 -0.004 0.000 0.294 34 T C -1.341 173.597 174.700 0.397 0.000 1.159 34 T CA -0.066 62.220 62.100 0.310 0.000 1.008 34 T CB 1.500 70.477 68.868 0.181 0.000 1.289 34 T HN 0.391 nan 8.240 nan 0.000 0.514 35 Y N -1.016 119.445 120.300 0.269 0.000 2.615 35 Y HA 0.850 5.400 4.550 -0.001 0.000 0.341 35 Y C -0.693 175.415 175.900 0.347 0.000 1.089 35 Y CA -1.062 57.189 58.100 0.252 0.000 1.049 35 Y CB 1.118 39.682 38.460 0.174 0.000 1.296 35 Y HN 0.523 nan 8.280 nan 0.000 0.470 36 S N 0.339 116.283 115.700 0.407 0.000 2.621 36 S HA 0.812 5.279 4.470 -0.004 0.000 0.302 36 S C -1.257 173.515 174.600 0.286 0.000 1.093 36 S CA -0.542 57.868 58.200 0.350 0.000 1.017 36 S CB 1.553 64.901 63.200 0.246 0.000 1.077 36 S HN 0.810 nan 8.310 nan 0.000 0.517 37 C N 1.335 120.772 119.300 0.228 0.000 2.994 37 C HA 0.568 5.025 4.460 -0.004 0.000 0.305 37 C C -0.248 174.777 174.990 0.058 0.000 1.251 37 C CA -1.077 57.981 59.018 0.067 0.000 1.478 37 C CB 1.616 29.257 27.740 -0.165 0.000 1.922 37 C HN 0.933 nan 8.230 nan 0.000 0.472 38 K N 1.638 122.047 120.400 0.015 0.000 2.227 38 K HA 0.674 4.991 4.320 -0.004 0.000 0.280 38 K C -1.211 175.371 176.600 -0.030 0.000 1.041 38 K CA -0.109 56.175 56.287 -0.005 0.000 0.905 38 K CB 0.657 33.155 32.500 -0.003 0.000 1.068 38 K HN 0.558 nan 8.250 nan 0.000 0.470 39 V N 4.887 124.760 119.914 -0.068 0.000 2.540 39 V HA 0.353 4.470 4.120 -0.004 0.000 0.302 39 V C -0.323 175.725 176.094 -0.077 0.000 1.035 39 V CA -0.958 61.279 62.300 -0.105 0.000 0.873 39 V CB 1.602 33.237 31.823 -0.312 0.000 0.992 39 V HN 0.766 nan 8.190 nan 0.000 0.428 40 R N 3.569 124.052 120.500 -0.028 0.000 2.196 40 R HA 0.517 4.854 4.340 -0.004 0.000 0.340 40 R C -0.897 175.402 176.300 -0.001 0.000 1.043 40 R CA -0.342 55.755 56.100 -0.004 0.000 0.883 40 R CB 0.990 31.306 30.300 0.027 0.000 1.078 40 R HN 0.579 nan 8.270 nan 0.000 0.462 41 V N 6.253 126.136 119.914 -0.051 0.000 2.637 41 V HA -0.023 4.094 4.120 -0.004 0.000 0.296 41 V C 0.557 176.650 176.094 -0.001 0.000 1.046 41 V CA -0.061 62.168 62.300 -0.118 0.000 1.066 41 V CB 1.001 32.620 31.823 -0.339 0.000 0.968 41 V HN 0.901 nan 8.190 nan 0.000 0.483 42 W N 5.676 126.890 121.300 -0.142 0.000 2.916 42 W HA 0.294 4.952 4.660 -0.004 0.000 0.289 42 W C 0.849 177.303 176.519 -0.108 0.000 1.036 42 W CA 0.259 57.555 57.345 -0.082 0.000 1.776 42 W CB 0.254 29.691 29.460 -0.039 0.000 1.176 42 W HN 0.364 nan 8.180 nan 0.000 0.534 43 R N -0.167 120.054 120.500 -0.465 0.000 2.807 43 R HA 0.305 4.642 4.340 -0.004 0.000 0.276 43 R C -1.842 174.230 176.300 -0.381 0.000 0.979 43 R CA -0.986 54.756 56.100 -0.597 0.000 0.928 43 R CB 1.888 31.638 30.300 -0.916 0.000 1.191 43 R HN -0.116 nan 8.270 nan 0.000 0.471 44 Y N 1.705 121.896 120.300 -0.181 0.000 2.313 44 Y HA 0.202 4.750 4.550 -0.004 0.000 0.332 44 Y C 1.313 177.146 175.900 -0.112 0.000 1.071 44 Y CA -0.341 57.691 58.100 -0.112 0.000 1.169 44 Y CB 1.058 39.455 38.460 -0.105 0.000 1.192 44 Y HN 0.403 nan 8.280 nan 0.000 0.487 45 L N 2.059 123.303 121.223 0.035 0.000 2.463 45 L HA 0.243 4.581 4.340 -0.004 0.000 0.219 45 L C 0.397 177.270 176.870 0.005 0.000 1.088 45 L CA 0.453 55.291 54.840 -0.004 0.000 0.849 45 L CB 0.349 42.383 42.059 -0.041 0.000 1.012 45 L HN 0.484 nan 8.230 nan 0.000 0.468 46 K N -0.739 119.677 120.400 0.028 0.000 2.572 46 K HA 0.373 4.690 4.320 -0.004 0.000 0.263 46 K C -0.090 176.531 176.600 0.034 0.000 0.932 46 K CA 0.172 56.470 56.287 0.017 0.000 0.838 46 K CB 1.791 34.290 32.500 -0.001 0.000 1.366 46 K HN -0.013 nan 8.250 nan 0.000 0.425 47 G N 3.402 112.203 108.800 0.002 0.000 2.147 47 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.244 47 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.244 47 G C 0.572 175.413 174.900 -0.099 0.000 1.005 47 G CA 0.793 45.883 45.100 -0.017 0.000 0.713 47 G HN 0.738 nan 8.290 nan 0.000 0.515 48 K N 0.476 120.755 120.400 -0.202 0.000 2.103 48 K HA -0.178 4.139 4.320 -0.004 0.000 0.207 48 K C 2.382 178.732 176.600 -0.417 0.000 1.048 48 K CA 2.037 57.985 56.287 -0.565 0.000 0.930 48 K CB -0.183 31.966 32.500 -0.584 0.000 0.716 48 K HN 0.496 nan 8.250 nan 0.000 0.444 49 D N 0.764 121.023 120.400 -0.235 0.000 2.144 49 D HA -0.207 4.431 4.640 -0.004 0.000 0.199 49 D C 1.942 178.178 176.300 -0.106 0.000 0.984 49 D CA 1.208 55.099 54.000 -0.183 0.000 0.834 49 D CB -0.510 40.271 40.800 -0.031 0.000 0.955 49 D HN 0.378 nan 8.370 nan 0.000 0.465 50 I N 0.408 120.950 120.570 -0.047 0.000 2.179 50 I HA -0.226 3.942 4.170 -0.004 0.000 0.242 50 I C 2.533 178.636 176.117 -0.023 0.000 1.088 50 I CA 0.691 62.001 61.300 0.015 0.000 1.357 50 I CB -0.118 37.894 38.000 0.019 0.000 1.051 50 I HN -0.072 nan 8.210 nan 0.000 0.409 51 V N 0.440 120.297 119.914 -0.095 0.000 2.295 51 V HA -0.282 3.836 4.120 -0.004 0.000 0.246 51 V C 2.507 178.521 176.094 -0.133 0.000 1.049 51 V CA 2.449 64.698 62.300 -0.085 0.000 1.024 51 V CB -1.015 30.752 31.823 -0.095 0.000 0.648 51 V HN 0.460 nan 8.190 nan 0.000 0.447 52 T N -0.973 113.420 114.554 -0.269 0.000 2.720 52 T HA -0.213 4.134 4.350 -0.004 0.000 0.268 52 T C 1.752 176.283 174.700 -0.281 0.000 1.037 52 T CA 1.768 63.669 62.100 -0.331 0.000 1.144 52 T CB -0.341 68.219 68.868 -0.515 0.000 0.864 52 T HN 0.560 nan 8.240 nan 0.000 0.444 53 H N 0.543 119.584 119.070 -0.049 0.000 2.525 53 H HA 0.209 4.762 4.556 -0.004 0.000 0.275 53 H C 1.734 177.064 175.328 0.002 0.000 0.984 53 H CA 0.720 56.754 56.048 -0.022 0.000 1.264 53 H CB 0.344 30.092 29.762 -0.022 0.000 1.432 53 H HN 0.553 nan 8.280 nan 0.000 0.549 54 E N 0.004 120.267 120.200 0.105 0.000 2.514 54 E HA 0.163 4.510 4.350 -0.004 0.000 0.215 54 E C -0.098 176.549 176.600 0.079 0.000 0.946 54 E CA 0.027 56.489 56.400 0.103 0.000 1.038 54 E CB 1.502 31.267 29.700 0.109 0.000 1.069 54 E HN 0.094 nan 8.360 nan 0.000 0.503 55 I N 1.996 122.589 120.570 0.037 0.000 2.465 55 I HA 0.258 4.425 4.170 -0.004 0.000 0.291 55 I C -0.219 175.898 176.117 0.000 0.000 1.014 55 I CA -0.778 60.534 61.300 0.020 0.000 1.093 55 I CB 1.774 39.787 38.000 0.021 0.000 1.267 55 I HN 0.005 nan 8.210 nan 0.000 0.431 56 L N 6.462 127.678 121.223 -0.012 0.000 2.363 56 L HA 0.268 4.605 4.340 -0.004 0.000 0.286 56 L C 0.320 177.181 176.870 -0.015 0.000 1.106 56 L CA -0.237 54.593 54.840 -0.017 0.000 0.859 56 L CB 0.138 42.180 42.059 -0.028 0.000 1.223 56 L HN 0.365 nan 8.230 nan 0.000 0.446 57 L N 2.609 123.828 121.223 -0.007 0.000 2.467 57 L HA 0.066 4.403 4.340 -0.004 0.000 0.270 57 L C 0.207 177.075 176.870 -0.004 0.000 1.205 57 L CA 0.132 54.973 54.840 0.002 0.000 0.828 57 L CB 0.515 42.583 42.059 0.014 0.000 1.101 57 L HN 0.517 nan 8.230 nan 0.000 0.479 58 D N 0.757 121.156 120.400 -0.002 0.000 2.344 58 D HA 0.404 5.042 4.640 -0.004 0.000 0.239 58 D C 0.676 176.976 176.300 0.001 0.000 1.064 58 D CA 0.289 54.287 54.000 -0.005 0.000 0.829 58 D CB 1.416 42.211 40.800 -0.009 0.000 1.129 58 D HN 0.679 nan 8.370 nan 0.000 0.506 59 G N 2.641 111.441 108.800 0.001 0.000 2.203 59 G HA2 -0.117 3.840 3.960 -0.004 0.000 0.263 59 G HA3 -0.117 3.840 3.960 -0.004 0.000 0.263 59 G C 1.150 176.056 174.900 0.010 0.000 1.012 59 G CA 0.761 45.864 45.100 0.005 0.000 0.749 59 G HN 1.659 nan 8.290 nan 0.000 0.512 60 G N -0.225 108.581 108.800 0.010 0.000 2.417 60 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.233 60 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.233 60 G C 0.806 175.726 174.900 0.032 0.000 1.103 60 G CA 1.162 46.272 45.100 0.016 0.000 0.647 60 G HN 2.227 nan 8.290 nan 0.000 0.512 61 N N -0.523 118.195 118.700 0.030 0.000 2.232 61 N HA 0.389 5.127 4.740 -0.004 0.000 0.240 61 N C -0.186 175.332 175.510 0.014 0.000 1.307 61 N CA -0.150 52.922 53.050 0.037 0.000 0.859 61 N CB 0.525 39.033 38.487 0.035 0.000 1.260 61 N HN 0.288 nan 8.380 nan 0.000 0.501 62 K N 0.651 121.056 120.400 0.008 0.000 2.206 62 K HA 0.575 4.892 4.320 -0.004 0.000 0.264 62 K C -0.448 176.145 176.600 -0.012 0.000 0.967 62 K CA -0.784 55.497 56.287 -0.009 0.000 0.844 62 K CB 2.034 34.530 32.500 -0.007 0.000 1.099 62 K HN 0.156 nan 8.250 nan 0.000 0.441 63 V N -0.471 119.423 119.914 -0.034 0.000 3.001 63 V HA 0.697 4.814 4.120 -0.004 0.000 0.314 63 V C -0.697 175.373 176.094 -0.040 0.000 1.099 63 V CA -1.007 61.274 62.300 -0.031 0.000 0.989 63 V CB 2.116 33.917 31.823 -0.036 0.000 1.040 63 V HN 0.287 nan 8.190 nan 0.000 0.434 64 V N 4.024 123.926 119.914 -0.019 0.000 2.370 64 V HA 0.522 4.639 4.120 -0.004 0.000 0.283 64 V C -0.072 176.036 176.094 0.023 0.000 1.023 64 V CA -0.276 62.030 62.300 0.010 0.000 0.857 64 V CB 1.234 33.068 31.823 0.017 0.000 0.985 64 V HN 0.759 nan 8.190 nan 0.000 0.443 65 I N 4.068 124.681 120.570 0.071 0.000 2.378 65 I HA 0.641 4.808 4.170 -0.004 0.000 0.291 65 I C 0.803 177.016 176.117 0.160 0.000 0.992 65 I CA -0.144 61.194 61.300 0.063 0.000 1.154 65 I CB 1.821 39.823 38.000 0.004 0.000 1.315 65 I HN 0.719 nan 8.210 nan 0.000 0.448 66 G N 2.461 111.274 108.800 0.021 0.000 2.552 66 G HA2 0.565 4.523 3.960 -0.004 0.000 0.324 66 G HA3 0.565 4.523 3.960 -0.004 0.000 0.324 66 G C 0.577 175.351 174.900 -0.211 0.000 1.217 66 G CA -0.153 44.971 45.100 0.040 0.000 0.989 66 G HN 0.960 nan 8.290 nan 0.000 0.490 67 G N -1.736 106.962 108.800 -0.170 0.000 2.176 67 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.232 67 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.232 67 G C 0.315 175.037 174.900 -0.297 0.000 0.986 67 G CA 0.044 44.996 45.100 -0.246 0.000 0.643 67 G HN 0.583 nan 8.290 nan 0.000 0.522 68 F N 0.697 120.444 119.950 -0.339 0.000 2.553 68 F HA 0.389 4.915 4.527 -0.002 0.000 0.356 68 F C 1.873 177.395 175.800 -0.463 0.000 1.142 68 F CA 2.055 59.723 58.000 -0.553 0.000 1.322 68 F CB 0.948 39.230 39.000 -1.197 0.000 1.126 68 F HN 0.799 nan 8.300 nan 0.000 0.599 69 G N 1.047 109.858 108.800 0.018 0.000 2.225 69 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.254 69 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.254 69 G C 0.116 175.040 174.900 0.040 0.000 0.988 69 G CA -0.005 45.183 45.100 0.146 0.000 0.625 69 G HN 0.757 nan 8.290 nan 0.000 0.527 70 D N 1.702 122.099 120.400 -0.006 0.000 2.554 70 D HA 0.201 4.839 4.640 -0.004 0.000 0.251 70 D C -0.141 176.145 176.300 -0.024 0.000 1.213 70 D CA -0.979 53.010 54.000 -0.018 0.000 0.900 70 D CB 0.760 41.528 40.800 -0.053 0.000 1.135 70 D HN 0.206 nan 8.370 nan 0.000 0.522 71 P HA -0.158 nan 4.420 nan 0.000 0.217 71 P C 1.046 178.332 177.300 -0.023 0.000 1.148 71 P CA 0.658 63.734 63.100 -0.041 0.000 0.834 71 P CB 0.215 31.887 31.700 -0.048 0.000 0.783 72 L N -1.833 119.379 121.223 -0.018 0.000 2.612 72 L HA 0.114 4.452 4.340 -0.004 0.000 0.230 72 L C 0.783 177.634 176.870 -0.031 0.000 1.140 72 L CA 0.580 55.408 54.840 -0.020 0.000 0.896 72 L CB -0.627 41.424 42.059 -0.013 0.000 1.065 72 L HN -0.042 nan 8.230 nan 0.000 0.447 73 I N -1.935 118.614 120.570 -0.034 0.000 2.418 73 I HA 0.130 4.297 4.170 -0.004 0.000 0.287 73 I C 1.001 177.099 176.117 -0.033 0.000 1.008 73 I CA -0.550 60.723 61.300 -0.045 0.000 1.104 73 I CB 1.685 39.650 38.000 -0.059 0.000 1.264 73 I HN 0.026 nan 8.210 nan 0.000 0.438 74 C N 2.936 122.213 119.300 -0.039 0.000 2.458 74 C HA -0.193 4.265 4.460 -0.004 0.000 0.284 74 C C 1.312 176.294 174.990 -0.014 0.000 1.191 74 C CA 1.028 60.029 59.018 -0.029 0.000 1.781 74 C CB -0.629 27.087 27.740 -0.040 0.000 1.996 74 C HN 0.733 nan 8.230 nan 0.000 0.431 75 D N 1.213 121.600 120.400 -0.022 0.000 2.453 75 D HA 0.115 4.752 4.640 -0.004 0.000 0.223 75 D C 0.336 176.650 176.300 0.023 0.000 1.183 75 D CA 0.072 54.072 54.000 0.000 0.000 0.933 75 D CB -0.576 40.212 40.800 -0.019 0.000 1.038 75 D HN 0.789 nan 8.370 nan 0.000 0.513 76 N N 1.514 120.251 118.700 0.062 0.000 2.197 76 N HA 0.030 4.768 4.740 -0.004 0.000 0.228 76 N C -0.339 175.321 175.510 0.250 0.000 1.212 76 N CA -0.570 52.543 53.050 0.105 0.000 0.883 76 N CB 0.624 39.136 38.487 0.041 0.000 1.107 76 N HN 0.099 nan 8.380 nan 0.000 0.519 77 Q N 1.607 121.547 119.800 0.234 0.000 2.345 77 Q HA 0.500 4.837 4.340 -0.004 0.000 0.268 77 Q C -0.415 175.712 176.000 0.210 0.000 1.054 77 Q CA -0.837 55.135 55.803 0.281 0.000 0.835 77 Q CB 3.084 31.942 28.738 0.201 0.000 1.339 77 Q HN 0.186 nan 8.270 nan 0.000 0.447 78 V N -2.088 117.921 119.914 0.159 0.000 3.114 78 V HA 0.876 4.994 4.120 -0.004 0.000 0.308 78 V C -0.543 175.560 176.094 0.016 0.000 1.168 78 V CA -0.690 61.636 62.300 0.043 0.000 1.015 78 V CB 2.267 34.049 31.823 -0.068 0.000 1.050 78 V HN 0.692 nan 8.190 nan 0.000 0.433 79 S N 0.156 115.859 115.700 0.004 0.000 2.634 79 S HA 0.664 5.132 4.470 -0.004 0.000 0.296 79 S C -0.178 174.416 174.600 -0.009 0.000 1.104 79 S CA -0.593 57.600 58.200 -0.012 0.000 0.920 79 S CB 1.924 65.121 63.200 -0.006 0.000 1.111 79 S HN 1.002 nan 8.310 nan 0.000 0.493 80 T N 1.903 116.447 114.554 -0.016 0.000 2.908 80 T HA 0.414 4.762 4.350 -0.004 0.000 0.301 80 T C 1.376 176.078 174.700 0.003 0.000 1.019 80 T CA 1.264 63.359 62.100 -0.008 0.000 1.152 80 T CB 0.111 68.971 68.868 -0.013 0.000 0.966 80 T HN 1.158 nan 8.240 nan 0.000 0.540 81 G N 3.181 111.990 108.800 0.013 0.000 2.213 81 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.236 81 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.236 81 G C -0.079 174.836 174.900 0.026 0.000 0.991 81 G CA -0.257 44.852 45.100 0.015 0.000 0.629 81 G HN 0.683 nan 8.290 nan 0.000 0.517 82 D N 0.899 121.322 120.400 0.039 0.000 2.443 82 D HA 0.497 5.135 4.640 -0.004 0.000 0.239 82 D C 0.482 176.833 176.300 0.085 0.000 1.136 82 D CA 1.213 55.242 54.000 0.049 0.000 0.879 82 D CB 1.335 42.168 40.800 0.054 0.000 1.195 82 D HN 0.174 nan 8.370 nan 0.000 0.443 83 T N 2.438 117.023 114.554 0.052 0.000 2.824 83 T HA 0.617 4.965 4.350 -0.004 0.000 0.282 83 T C -0.657 174.045 174.700 0.003 0.000 0.993 83 T CA -0.750 61.394 62.100 0.072 0.000 0.967 83 T CB 0.641 69.524 68.868 0.025 0.000 0.960 83 T HN 0.207 nan 8.240 nan 0.000 0.441 84 R N 3.257 123.739 120.500 -0.031 0.000 2.766 84 R HA 0.509 4.847 4.340 -0.004 0.000 0.270 84 R C -1.093 175.059 176.300 -0.248 0.000 1.035 84 R CA -0.802 55.119 56.100 -0.299 0.000 0.911 84 R CB 1.254 31.081 30.300 -0.788 0.000 1.243 84 R HN 0.623 nan 8.270 nan 0.000 0.460 85 I N 1.905 122.345 120.570 -0.217 0.000 2.321 85 I HA 0.338 4.506 4.170 -0.004 0.000 0.291 85 I C -0.702 175.355 176.117 -0.100 0.000 0.998 85 I CA -0.436 60.849 61.300 -0.024 0.000 1.227 85 I CB 0.640 38.690 38.000 0.083 0.000 1.368 85 I HN 0.234 nan 8.210 nan 0.000 0.466 86 F N 5.964 125.949 119.950 0.058 0.000 2.427 86 F HA 0.436 4.959 4.527 -0.005 0.000 0.346 86 F C -0.281 175.517 175.800 -0.004 0.000 1.120 86 F CA -0.580 57.477 58.000 0.095 0.000 1.033 86 F CB 0.904 39.935 39.000 0.051 0.000 1.126 86 F HN 0.187 nan 8.300 nan 0.000 0.462 87 F N 3.738 123.762 119.950 0.123 0.000 2.361 87 F HA 0.594 5.118 4.527 -0.005 0.000 0.364 87 F C 0.155 175.981 175.800 0.043 0.000 1.120 87 F CA -0.904 57.136 58.000 0.066 0.000 1.102 87 F CB 0.935 39.947 39.000 0.020 0.000 1.183 87 F HN 0.263 nan 8.300 nan 0.000 0.476 88 V N 0.652 120.647 119.914 0.134 0.000 3.167 88 V HA 0.698 4.815 4.120 -0.004 0.000 0.310 88 V C -1.088 175.037 176.094 0.052 0.000 1.207 88 V CA -0.866 61.476 62.300 0.071 0.000 1.059 88 V CB 2.605 34.451 31.823 0.037 0.000 1.079 88 V HN 0.573 nan 8.190 nan 0.000 0.446 89 N N 0.191 118.907 118.700 0.027 0.000 2.264 89 N HA 0.562 5.300 4.740 -0.004 0.000 0.288 89 N C -3.196 172.328 175.510 0.023 0.000 1.094 89 N CA -1.154 51.913 53.050 0.029 0.000 0.817 89 N CB 2.731 41.232 38.487 0.024 0.000 1.604 89 N HN 0.481 nan 8.380 nan 0.000 0.473 90 P HA 0.045 nan 4.420 nan 0.000 0.266 90 P C -0.643 176.696 177.300 0.064 0.000 1.195 90 P CA -0.039 63.101 63.100 0.068 0.000 0.768 90 P CB 0.407 32.160 31.700 0.087 0.000 0.838 91 A N 5.685 128.569 122.820 0.107 0.000 2.524 91 A HA 0.289 4.606 4.320 -0.004 0.000 0.250 91 A C -2.010 175.633 177.584 0.098 0.000 1.078 91 A CA -0.836 51.256 52.037 0.092 0.000 0.761 91 A CB -1.121 17.998 19.000 0.198 0.000 1.012 91 A HN 0.401 nan 8.150 nan 0.000 0.500 92 P HA 0.083 nan 4.420 nan 0.000 0.270 92 P C 0.625 177.596 177.300 -0.548 0.000 1.223 92 P CA -0.255 62.677 63.100 -0.281 0.000 0.785 92 P CB 0.480 32.021 31.700 -0.264 0.000 0.923 93 Q N 0.625 119.967 119.800 -0.763 0.000 2.226 93 Q HA -0.208 4.129 4.340 -0.004 0.000 0.204 93 Q C 1.646 177.368 176.000 -0.464 0.000 0.975 93 Q CA 1.518 56.602 55.803 -1.199 0.000 0.866 93 Q CB -0.581 27.575 28.738 -0.971 0.000 0.915 93 Q HN 0.663 nan 8.270 nan 0.000 0.440 94 Y N -2.047 118.124 120.300 -0.215 0.000 2.574 94 Y HA 0.023 4.571 4.550 -0.004 0.000 0.294 94 Y C 1.539 177.468 175.900 0.048 0.000 1.142 94 Y CA 0.576 58.640 58.100 -0.060 0.000 1.314 94 Y CB -0.247 38.185 38.460 -0.047 0.000 0.991 94 Y HN -0.036 nan 8.280 nan 0.000 0.555 95 M N -0.895 118.507 119.600 -0.330 0.000 2.428 95 M HA 0.115 4.593 4.480 -0.004 0.000 0.239 95 M C -0.662 175.842 176.300 0.340 0.000 1.121 95 M CA -0.075 55.197 55.300 -0.047 0.000 1.019 95 M CB 0.156 32.634 32.600 -0.203 0.000 1.485 95 M HN 0.176 nan 8.290 nan 0.000 0.484 96 W N 1.579 122.871 121.300 -0.013 0.000 2.375 96 W HA 0.308 4.966 4.660 -0.003 0.000 0.336 96 W C -1.369 175.166 176.519 0.027 0.000 1.160 96 W CA -1.939 55.411 57.345 0.007 0.000 1.266 96 W CB -0.486 28.977 29.460 0.004 0.000 1.195 96 W HN -0.040 nan 8.180 nan 0.000 0.599 97 P HA 0.001 nan 4.420 nan 0.000 0.231 97 P C 1.170 178.438 177.300 -0.053 0.000 1.168 97 P CA 1.189 64.335 63.100 0.077 0.000 0.779 97 P CB 0.101 31.823 31.700 0.037 0.000 0.844 98 A N 1.070 123.867 122.820 -0.038 0.000 1.903 98 A HA -0.203 4.114 4.320 -0.004 0.000 0.219 98 A C 1.736 179.036 177.584 -0.473 0.000 1.191 98 A CA 1.526 53.419 52.037 -0.240 0.000 0.638 98 A CB -1.449 17.411 19.000 -0.233 0.000 0.823 98 A HN 0.334 nan 8.150 nan 0.000 0.451 99 H N -1.804 117.268 119.070 0.003 0.000 2.486 99 H HA 0.201 4.755 4.556 -0.004 0.000 0.284 99 H C 0.394 175.603 175.328 -0.198 0.000 1.103 99 H CA -0.307 55.717 56.048 -0.041 0.000 1.089 99 H CB -0.182 29.587 29.762 0.012 0.000 1.603 99 H HN 0.508 nan 8.280 nan 0.000 0.557 100 R N 1.801 122.024 120.500 -0.460 0.000 2.585 100 R HA -0.099 4.239 4.340 -0.004 0.000 0.275 100 R C 0.396 176.347 176.300 -0.582 0.000 1.018 100 R CA 0.463 55.876 56.100 -1.145 0.000 1.072 100 R CB 0.152 29.715 30.300 -1.228 0.000 0.953 100 R HN 0.247 nan 8.270 nan 0.000 0.419 101 N N 1.075 119.478 118.700 -0.494 0.000 2.782 101 N HA -0.201 4.537 4.740 -0.004 0.000 0.251 101 N C -1.565 173.897 175.510 -0.080 0.000 1.101 101 N CA 1.721 54.648 53.050 -0.205 0.000 0.764 101 N CB -0.518 37.840 38.487 -0.215 0.000 1.122 101 N HN 0.770 nan 8.380 nan 0.000 0.561 102 E N -0.151 120.032 120.200 -0.028 0.000 2.221 102 E HA 0.478 4.825 4.350 -0.004 0.000 0.268 102 E C -0.268 176.354 176.600 0.036 0.000 0.933 102 E CA -0.920 55.494 56.400 0.022 0.000 0.809 102 E CB 1.337 31.085 29.700 0.080 0.000 1.190 102 E HN 0.131 nan 8.360 nan 0.000 0.406 103 L N 2.719 123.950 121.223 0.012 0.000 2.295 103 L HA 0.373 4.710 4.340 -0.004 0.000 0.285 103 L C -0.399 176.447 176.870 -0.041 0.000 1.035 103 L CA -0.686 54.153 54.840 -0.001 0.000 0.806 103 L CB 0.783 42.837 42.059 -0.009 0.000 1.214 103 L HN 0.368 nan 8.230 nan 0.000 0.426 104 M N 4.114 123.678 119.600 -0.060 0.000 2.238 104 M HA 0.289 4.766 4.480 -0.004 0.000 0.350 104 M C -0.382 175.844 176.300 -0.124 0.000 1.138 104 M CA -1.028 54.195 55.300 -0.128 0.000 1.040 104 M CB 1.542 34.046 32.600 -0.159 0.000 1.639 104 M HN 0.300 nan 8.290 nan 0.000 0.451 105 L N 4.050 125.146 121.223 -0.211 0.000 2.559 105 L HA 0.007 4.344 4.340 -0.004 0.000 0.274 105 L C 1.245 178.054 176.870 -0.102 0.000 1.205 105 L CA 0.823 55.552 54.840 -0.186 0.000 0.907 105 L CB -0.183 41.649 42.059 -0.377 0.000 1.153 105 L HN 0.776 nan 8.230 nan 0.000 0.490 106 N N 0.762 119.451 118.700 -0.017 0.000 2.407 106 N HA 0.046 4.783 4.740 -0.004 0.000 0.182 106 N C -0.183 175.313 175.510 -0.023 0.000 1.079 106 N CA 0.757 53.806 53.050 -0.003 0.000 0.882 106 N CB 0.570 39.090 38.487 0.054 0.000 1.106 106 N HN 0.754 nan 8.380 nan 0.000 0.461 107 S N -1.210 114.474 115.700 -0.027 0.000 2.672 107 S HA 0.394 4.862 4.470 -0.004 0.000 0.271 107 S C -0.762 173.763 174.600 -0.126 0.000 1.171 107 S CA -0.684 57.450 58.200 -0.110 0.000 0.817 107 S CB 1.262 64.336 63.200 -0.209 0.000 1.150 107 S HN 0.009 nan 8.310 nan 0.000 0.478 108 S N 0.710 116.308 115.700 -0.170 0.000 2.561 108 S HA 0.184 4.652 4.470 -0.004 0.000 0.294 108 S C 0.226 174.755 174.600 -0.118 0.000 1.294 108 S CA -0.219 57.900 58.200 -0.135 0.000 1.055 108 S CB -0.645 62.471 63.200 -0.139 0.000 0.819 108 S HN 0.482 nan 8.310 nan 0.000 0.503 109 L N 3.457 124.640 121.223 -0.067 0.000 2.439 109 L HA 0.310 4.648 4.340 -0.004 0.000 0.269 109 L C 0.378 177.202 176.870 -0.077 0.000 1.179 109 L CA 0.304 55.091 54.840 -0.088 0.000 0.828 109 L CB 0.200 42.201 42.059 -0.096 0.000 1.106 109 L HN 0.501 nan 8.230 nan 0.000 0.467 110 M N 2.323 121.886 119.600 -0.061 0.000 2.535 110 M HA 0.474 4.952 4.480 -0.004 0.000 0.314 110 M C -0.553 175.722 176.300 -0.042 0.000 1.153 110 M CA -0.936 54.355 55.300 -0.015 0.000 0.924 110 M CB 2.208 34.865 32.600 0.094 0.000 1.710 110 M HN 0.441 nan 8.290 nan 0.000 0.451 111 R N 1.527 122.014 120.500 -0.022 0.000 2.615 111 R HA 0.405 4.743 4.340 -0.004 0.000 0.270 111 R C -0.434 175.865 176.300 -0.003 0.000 1.081 111 R CA -0.422 55.664 56.100 -0.023 0.000 1.154 111 R CB 0.424 30.715 30.300 -0.015 0.000 1.063 111 R HN 0.573 nan 8.270 nan 0.000 0.519 112 I N 2.754 123.319 120.570 -0.008 0.000 2.294 112 I HA 0.084 4.251 4.170 -0.004 0.000 0.295 112 I C 0.671 176.787 176.117 -0.002 0.000 1.098 112 I CA 0.255 61.557 61.300 0.004 0.000 1.277 112 I CB -0.393 37.597 38.000 -0.017 0.000 1.434 112 I HN 0.570 nan 8.210 nan 0.000 0.498 113 T N 2.956 117.521 114.554 0.018 0.000 2.903 113 T HA 0.527 4.875 4.350 -0.004 0.000 0.299 113 T C 1.076 175.797 174.700 0.034 0.000 1.093 113 T CA -0.813 61.296 62.100 0.015 0.000 1.002 113 T CB 1.898 70.775 68.868 0.015 0.000 1.127 113 T HN 0.294 nan 8.240 nan 0.000 0.488 114 L N 0.488 121.730 121.223 0.031 0.000 2.079 114 L HA -0.070 4.267 4.340 -0.004 0.000 0.210 114 L C 3.066 179.969 176.870 0.055 0.000 1.081 114 L CA 1.399 56.268 54.840 0.047 0.000 0.752 114 L CB -0.470 41.612 42.059 0.039 0.000 0.896 114 L HN 0.791 nan 8.230 nan 0.000 0.433 115 R N 0.670 121.197 120.500 0.045 0.000 2.070 115 R HA -0.181 4.157 4.340 -0.004 0.000 0.233 115 R C 2.008 178.346 176.300 0.063 0.000 1.137 115 R CA 2.132 58.262 56.100 0.049 0.000 0.945 115 R CB -0.184 30.137 30.300 0.035 0.000 0.845 115 R HN 0.474 nan 8.270 nan 0.000 0.430 116 N N -0.050 118.687 118.700 0.061 0.000 2.120 116 N HA -0.154 4.584 4.740 -0.004 0.000 0.188 116 N C 1.904 177.473 175.510 0.098 0.000 1.024 116 N CA 1.185 54.282 53.050 0.079 0.000 0.852 116 N CB -0.068 38.463 38.487 0.072 0.000 1.003 116 N HN 0.151 nan 8.380 nan 0.000 0.424 117 L N 1.353 122.631 121.223 0.091 0.000 1.989 117 L HA -0.203 4.135 4.340 -0.004 0.000 0.211 117 L C 2.225 179.152 176.870 0.094 0.000 1.071 117 L CA 1.448 56.348 54.840 0.100 0.000 0.749 117 L CB -0.438 41.690 42.059 0.114 0.000 0.890 117 L HN 0.234 nan 8.230 nan 0.000 0.431 118 E N -0.180 120.074 120.200 0.091 0.000 2.077 118 E HA -0.238 4.109 4.350 -0.004 0.000 0.193 118 E C 2.117 178.801 176.600 0.140 0.000 0.989 118 E CA 1.327 57.786 56.400 0.098 0.000 0.800 118 E CB -0.085 29.674 29.700 0.099 0.000 0.746 118 E HN 0.528 nan 8.360 nan 0.000 0.452 119 E N 0.416 120.695 120.200 0.131 0.000 2.051 119 E HA -0.157 4.190 4.350 -0.004 0.000 0.192 119 E C 2.283 178.978 176.600 0.159 0.000 0.991 119 E CA 1.129 57.614 56.400 0.141 0.000 0.799 119 E CB 0.017 29.775 29.700 0.097 0.000 0.748 119 E HN 0.070 nan 8.360 nan 0.000 0.449 120 V N 1.614 121.618 119.914 0.149 0.000 2.295 120 V HA -0.255 3.862 4.120 -0.004 0.000 0.246 120 V C 2.084 178.250 176.094 0.121 0.000 1.049 120 V CA 1.859 64.254 62.300 0.159 0.000 1.024 120 V CB -0.475 31.434 31.823 0.144 0.000 0.648 120 V HN 0.235 nan 8.190 nan 0.000 0.447 121 E N -1.041 119.215 120.200 0.093 0.000 2.118 121 E HA -0.253 4.094 4.350 -0.004 0.000 0.195 121 E C 2.284 178.925 176.600 0.068 0.000 0.992 121 E CA 1.276 57.709 56.400 0.054 0.000 0.804 121 E CB -0.193 29.518 29.700 0.020 0.000 0.741 121 E HN 0.617 nan 8.360 nan 0.000 0.458 122 H N -0.164 118.937 119.070 0.052 0.000 2.357 122 H HA -0.080 4.473 4.556 -0.004 0.000 0.301 122 H C 2.218 177.581 175.328 0.059 0.000 1.082 122 H CA 1.126 57.203 56.048 0.049 0.000 1.342 122 H CB -0.237 29.552 29.762 0.044 0.000 1.389 122 H HN 0.250 nan 8.280 nan 0.000 0.511 123 C N -0.187 119.243 119.300 0.218 0.000 2.446 123 C HA -0.070 4.388 4.460 -0.004 0.000 0.277 123 C C 3.042 178.131 174.990 0.165 0.000 1.275 123 C CA 0.732 59.848 59.018 0.164 0.000 1.727 123 C CB -0.825 26.999 27.740 0.140 0.000 2.010 123 C HN 0.305 nan 8.230 nan 0.000 0.486 124 V N 0.974 120.972 119.914 0.140 0.000 2.343 124 V HA -0.194 3.923 4.120 -0.004 0.000 0.247 124 V C 2.523 178.682 176.094 0.108 0.000 1.051 124 V CA 2.395 64.770 62.300 0.125 0.000 1.036 124 V CB -0.713 31.152 31.823 0.070 0.000 0.654 124 V HN 0.523 nan 8.190 nan 0.000 0.451 125 E N 0.364 120.612 120.200 0.079 0.000 2.047 125 E HA -0.209 4.139 4.350 -0.004 0.000 0.191 125 E C 2.231 178.880 176.600 0.081 0.000 0.987 125 E CA 1.449 57.876 56.400 0.046 0.000 0.799 125 E CB -0.311 29.383 29.700 -0.011 0.000 0.752 125 E HN 0.500 nan 8.360 nan 0.000 0.449 126 E N -0.273 120.012 120.200 0.141 0.000 2.049 126 E HA -0.261 4.086 4.350 -0.004 0.000 0.198 126 E C 2.102 178.791 176.600 0.149 0.000 1.007 126 E CA 1.706 58.193 56.400 0.146 0.000 0.809 126 E CB -0.505 29.291 29.700 0.160 0.000 0.749 126 E HN 0.434 nan 8.360 nan 0.000 0.450 127 H N 0.737 119.839 119.070 0.053 0.000 2.387 127 H HA -0.032 4.521 4.556 -0.004 0.000 0.299 127 H C 2.098 177.444 175.328 0.030 0.000 1.090 127 H CA 2.004 58.076 56.048 0.040 0.000 1.332 127 H CB -0.068 29.720 29.762 0.044 0.000 1.386 127 H HN -0.005 nan 8.280 nan 0.000 0.516 128 R N 0.875 121.341 120.500 -0.057 0.000 2.096 128 R HA -0.051 4.287 4.340 -0.004 0.000 0.235 128 R C 0.231 176.480 176.300 -0.084 0.000 1.127 128 R CA 0.817 56.841 56.100 -0.126 0.000 0.968 128 R CB -0.001 30.267 30.300 -0.054 0.000 0.861 128 R HN 0.208 nan 8.270 nan 0.000 0.440 129 K N 1.864 122.250 120.400 -0.023 0.000 2.079 129 K HA -0.007 4.310 4.320 -0.004 0.000 0.255 129 K C 0.573 177.168 176.600 -0.009 0.000 1.114 129 K CA -0.059 56.224 56.287 -0.006 0.000 1.056 129 K CB 0.326 32.839 32.500 0.023 0.000 1.176 129 K HN 0.269 nan 8.250 nan 0.000 0.353 130 L N 1.314 122.519 121.223 -0.031 0.000 2.433 130 L HA -0.018 4.319 4.340 -0.004 0.000 0.200 130 L C 1.349 178.212 176.870 -0.012 0.000 1.059 130 L CA 0.176 55.002 54.840 -0.023 0.000 0.835 130 L CB -0.161 41.869 42.059 -0.049 0.000 1.076 130 L HN 0.379 nan 8.230 nan 0.000 0.481 131 L N 0.404 121.617 121.223 -0.017 0.000 2.072 131 L HA 0.068 4.405 4.340 -0.004 0.000 0.205 131 L C 1.418 178.285 176.870 -0.005 0.000 1.079 131 L CA 1.163 55.997 54.840 -0.011 0.000 0.752 131 L CB -0.975 41.075 42.059 -0.014 0.000 0.906 131 L HN 0.141 nan 8.230 nan 0.000 0.436 132 A N 0.000 122.817 122.820 -0.005 0.000 2.254 132 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 132 A CA 0.000 52.038 52.037 0.001 0.000 0.836 132 A CB 0.000 19.000 19.000 0.000 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486