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 3l4o_1_C DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQACDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PCLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.726 174.700 0.043 0.000 1.109 7 T CA 0.000 62.123 62.100 0.039 0.000 1.349 7 T CB 0.000 68.885 68.868 0.027 0.000 0.612 8 D N 5.067 125.491 120.400 0.039 0.000 2.383 8 D HA 0.130 4.769 4.640 -0.000 0.000 0.275 8 D C -1.074 175.259 176.300 0.056 0.000 1.344 8 D CA -1.449 52.575 54.000 0.040 0.000 0.984 8 D CB 1.087 41.907 40.800 0.033 0.000 1.104 8 D HN 0.148 nan 8.370 nan 0.000 0.524 9 P HA -0.110 nan 4.420 nan 0.000 0.220 9 P C 0.831 178.171 177.300 0.067 0.000 1.148 9 P CA 0.737 63.877 63.100 0.067 0.000 0.803 9 P CB 0.348 32.077 31.700 0.048 0.000 0.782 10 R N -0.303 120.228 120.500 0.052 0.000 2.297 10 R HA 0.302 4.642 4.340 -0.000 0.000 0.197 10 R C 1.149 177.483 176.300 0.056 0.000 0.943 10 R CA -0.069 56.060 56.100 0.047 0.000 1.038 10 R CB -0.179 30.140 30.300 0.032 0.000 0.957 10 R HN 0.125 nan 8.270 nan 0.000 0.484 11 A N 2.028 124.886 122.820 0.064 0.000 2.445 11 A HA 0.053 4.372 4.320 -0.000 0.000 0.242 11 A C -0.062 177.581 177.584 0.099 0.000 1.075 11 A CA -0.314 51.762 52.037 0.066 0.000 0.777 11 A CB 0.194 19.227 19.000 0.054 0.000 1.013 11 A HN 0.203 nan 8.150 nan 0.000 0.493 12 K N 1.310 121.763 120.400 0.088 0.000 2.511 12 K HA -0.094 4.225 4.320 -0.000 0.000 0.277 12 K C -0.373 176.336 176.600 0.181 0.000 1.025 12 K CA 0.262 56.622 56.287 0.122 0.000 1.112 12 K CB 0.198 32.743 32.500 0.075 0.000 0.859 12 K HN 0.649 nan 8.250 nan 0.000 0.485 13 W N 5.072 126.389 121.300 0.029 0.000 2.190 13 W HA 0.263 4.923 4.660 -0.000 0.000 0.330 13 W C -1.126 175.426 176.519 0.054 0.000 1.299 13 W CA -0.380 56.993 57.345 0.046 0.000 1.215 13 W CB 0.704 30.197 29.460 0.056 0.000 1.147 13 W HN 0.184 nan 8.180 nan 0.000 0.563 14 V N 9.255 128.884 119.914 -0.476 0.000 2.376 14 V HA 0.324 4.444 4.120 -0.000 0.000 0.287 14 V C -1.678 173.961 176.094 -0.759 0.000 1.015 14 V CA -1.835 60.219 62.300 -0.409 0.000 0.834 14 V CB 1.171 32.863 31.823 -0.218 0.000 1.001 14 V HN 0.466 nan 8.190 nan 0.000 0.428 15 P HA 0.499 nan 4.420 nan 0.000 0.281 15 P C -1.416 175.744 177.300 -0.233 0.000 1.249 15 P CA -0.539 62.189 63.100 -0.621 0.000 0.810 15 P CB 1.523 33.124 31.700 -0.165 0.000 1.008 16 Q N -0.196 119.532 119.800 -0.120 0.000 2.433 16 Q HA 0.536 4.876 4.340 -0.000 0.000 0.279 16 Q C -1.000 175.092 176.000 0.154 0.000 1.105 16 Q CA -0.546 55.264 55.803 0.011 0.000 0.815 16 Q CB 0.873 29.625 28.738 0.023 0.000 1.403 16 Q HN 0.184 nan 8.270 nan 0.000 0.435 17 D N -0.109 120.392 120.400 0.169 0.000 2.772 17 D HA 0.188 4.828 4.640 -0.000 0.000 0.272 17 D C -0.515 175.971 176.300 0.309 0.000 1.314 17 D CA -0.023 54.175 54.000 0.332 0.000 0.835 17 D CB -0.094 40.780 40.800 0.125 0.000 1.080 17 D HN 0.657 nan 8.370 nan 0.000 0.482 18 N N -0.865 117.991 118.700 0.260 0.000 2.166 18 N HA 0.135 4.875 4.740 -0.000 0.000 0.213 18 N C -0.719 174.849 175.510 0.096 0.000 1.222 18 N CA -0.310 52.827 53.050 0.144 0.000 0.900 18 N CB 0.726 39.264 38.487 0.084 0.000 1.055 18 N HN -0.038 nan 8.380 nan 0.000 0.515 19 D N 0.412 120.876 120.400 0.106 0.000 2.548 19 D HA 0.090 4.730 4.640 -0.000 0.000 0.214 19 D C 0.403 176.618 176.300 -0.143 0.000 1.345 19 D CA -0.590 53.403 54.000 -0.013 0.000 0.945 19 D CB 0.889 41.711 40.800 0.036 0.000 1.499 19 D HN 0.163 nan 8.370 nan 0.000 0.579 20 I N 0.438 120.758 120.570 -0.417 0.000 3.291 20 I HA 0.030 4.200 4.170 -0.000 0.000 0.279 20 I C 0.946 177.025 176.117 -0.062 0.000 1.294 20 I CA 0.481 61.373 61.300 -0.680 0.000 1.428 20 I CB 0.079 37.641 38.000 -0.730 0.000 1.070 20 I HN 0.225 nan 8.210 nan 0.000 0.478 21 Q N 1.746 121.539 119.800 -0.011 0.000 2.403 21 Q HA 0.362 4.702 4.340 -0.000 0.000 0.203 21 Q C 0.745 176.811 176.000 0.110 0.000 0.932 21 Q CA 0.134 55.970 55.803 0.055 0.000 0.945 21 Q CB 0.460 29.207 28.738 0.016 0.000 1.045 21 Q HN 0.679 nan 8.270 nan 0.000 0.511 22 A N -0.322 122.595 122.820 0.162 0.000 2.306 22 A HA 0.216 4.535 4.320 -0.000 0.000 0.330 22 A C 0.698 178.470 177.584 0.313 0.000 1.146 22 A CA -0.672 51.475 52.037 0.183 0.000 0.827 22 A CB 0.869 19.955 19.000 0.143 0.000 1.178 22 A HN 0.366 nan 8.150 nan 0.000 0.490 23 C N 0.651 120.117 119.300 0.276 0.000 2.449 23 C HA -0.024 4.436 4.460 -0.000 0.000 0.283 23 C C 1.475 176.809 174.990 0.574 0.000 1.453 23 C CA 0.958 60.199 59.018 0.372 0.000 1.779 23 C CB -1.363 26.537 27.740 0.267 0.000 1.779 23 C HN 0.895 nan 8.230 nan 0.000 0.546 24 D N -1.145 119.493 120.400 0.396 0.000 2.328 24 D HA -0.046 4.593 4.640 -0.000 0.000 0.221 24 D C 0.354 176.769 176.300 0.191 0.000 1.072 24 D CA -0.373 53.748 54.000 0.202 0.000 0.850 24 D CB -0.650 40.053 40.800 -0.162 0.000 0.922 24 D HN 0.498 nan 8.370 nan 0.000 0.516 25 Y N 2.535 122.973 120.300 0.230 0.000 2.511 25 Y HA 0.037 4.586 4.550 -0.000 0.000 0.332 25 Y C 1.702 177.666 175.900 0.106 0.000 1.177 25 Y CA -1.048 57.081 58.100 0.047 0.000 1.422 25 Y CB 0.545 38.905 38.460 -0.167 0.000 1.271 25 Y HN 0.118 nan 8.280 nan 0.000 0.550 26 W N 5.740 126.605 121.300 -0.724 0.000 2.364 26 W HA -0.157 4.503 4.660 -0.000 0.000 0.281 26 W C 0.799 177.257 176.519 -0.101 0.000 1.219 26 W CA 1.352 58.556 57.345 -0.233 0.000 1.220 26 W CB -0.521 28.771 29.460 -0.281 0.000 1.127 26 W HN 0.608 nan 8.180 nan 0.000 0.556 27 R N -0.090 119.592 120.500 -1.364 0.000 2.235 27 R HA -0.075 4.265 4.340 -0.000 0.000 0.213 27 R C 1.062 177.301 176.300 -0.102 0.000 1.059 27 R CA 0.826 56.350 56.100 -0.961 0.000 0.997 27 R CB -0.474 29.191 30.300 -1.058 0.000 0.884 27 R HN 0.233 nan 8.270 nan 0.000 0.462 28 H N -0.251 118.890 119.070 0.118 0.000 2.592 28 H HA 0.027 4.583 4.556 -0.000 0.000 0.291 28 H C 1.857 177.172 175.328 -0.022 0.000 1.052 28 H CA -0.568 55.605 56.048 0.207 0.000 1.175 28 H CB -0.627 29.288 29.762 0.255 0.000 1.378 28 H HN 0.339 nan 8.280 nan 0.000 0.576 29 c N -1.503 117.105 118.600 0.014 0.000 2.419 29 c HA 0.069 4.639 4.570 -0.000 0.000 0.283 29 c C 1.738 175.592 174.090 -0.393 0.000 1.373 29 c CA 0.546 56.558 56.329 -0.528 0.000 1.781 29 c CB -0.470 41.931 42.510 -0.182 0.000 1.886 29 c HN 0.397 nan 8.230 nan 0.000 0.520 30 S N -0.504 115.105 115.700 -0.153 0.000 2.901 30 S HA 0.432 4.902 4.470 -0.000 0.000 0.248 30 S C -0.124 174.117 174.600 -0.599 0.000 1.021 30 S CA -0.505 57.528 58.200 -0.277 0.000 1.090 30 S CB -0.472 62.683 63.200 -0.074 0.000 1.039 30 S HN 0.601 nan 8.310 nan 0.000 0.514 31 I N 1.891 122.096 120.570 -0.607 0.000 2.638 31 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 31 I C -0.624 175.287 176.117 -0.344 0.000 1.088 31 I CA 0.122 61.047 61.300 -0.625 0.000 1.397 31 I CB 0.746 38.540 38.000 -0.343 0.000 1.414 31 I HN 0.172 nan 8.210 nan 0.000 0.566 32 D N 4.982 125.212 120.400 -0.283 0.000 2.542 32 D HA 0.629 5.269 4.640 -0.000 0.000 0.252 32 D C -0.192 175.971 176.300 -0.228 0.000 1.222 32 D CA 0.447 54.315 54.000 -0.221 0.000 0.895 32 D CB 1.289 41.958 40.800 -0.218 0.000 1.207 32 D HN 0.827 nan 8.370 nan 0.000 0.558 33 G N 3.571 112.279 108.800 -0.153 0.000 2.181 33 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.098 33 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.098 33 G C -1.321 173.613 174.900 0.056 0.000 1.237 33 G CA -0.735 44.334 45.100 -0.052 0.000 1.238 33 G HN 0.529 nan 8.290 nan 0.000 0.468 34 N N -0.215 118.576 118.700 0.152 0.000 2.225 34 N HA 0.645 5.385 4.740 -0.000 0.000 0.298 34 N C -0.547 174.936 175.510 -0.045 0.000 1.076 34 N CA -0.594 52.465 53.050 0.014 0.000 0.792 34 N CB 2.229 40.695 38.487 -0.035 0.000 1.498 34 N HN 0.592 nan 8.380 nan 0.000 0.474 35 I N 1.300 121.810 120.570 -0.100 0.000 2.517 35 I HA -0.001 4.168 4.170 -0.000 0.000 0.285 35 I C 0.911 176.982 176.117 -0.077 0.000 1.106 35 I CA -0.307 60.921 61.300 -0.121 0.000 1.402 35 I CB 0.320 38.236 38.000 -0.141 0.000 1.399 35 I HN 0.693 nan 8.210 nan 0.000 0.535 36 c N 3.727 122.294 118.600 -0.054 0.000 2.419 36 c HA -0.152 4.418 4.570 -0.000 0.000 0.283 36 c C 2.270 176.346 174.090 -0.024 0.000 1.373 36 c CA 0.791 57.093 56.329 -0.045 0.000 1.781 36 c CB -1.117 41.382 42.510 -0.019 0.000 1.886 36 c HN 0.891 nan 8.230 nan 0.000 0.520 37 D N -0.273 120.117 120.400 -0.016 0.000 2.221 37 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 37 D C 1.655 177.946 176.300 -0.014 0.000 0.982 37 D CA 1.081 55.072 54.000 -0.014 0.000 0.857 37 D CB -0.113 40.676 40.800 -0.018 0.000 0.934 37 D HN 0.489 nan 8.370 nan 0.000 0.475 38 c N -0.246 118.342 118.600 -0.020 0.000 2.626 38 c HA 0.208 4.778 4.570 -0.000 0.000 0.266 38 c C 1.629 175.716 174.090 -0.005 0.000 1.317 38 c CA 0.516 56.836 56.329 -0.014 0.000 1.716 38 c CB -1.233 41.265 42.510 -0.021 0.000 1.819 38 c HN 0.398 nan 8.230 nan 0.000 0.578 39 S N -1.108 114.595 115.700 0.004 0.000 2.855 39 S HA 0.483 4.952 4.470 -0.000 0.000 0.249 39 S C 0.946 175.593 174.600 0.077 0.000 1.033 39 S CA 0.601 58.835 58.200 0.057 0.000 1.038 39 S CB 0.095 63.348 63.200 0.088 0.000 0.960 39 S HN 0.850 nan 8.310 nan 0.000 0.548 40 G N -0.007 108.814 108.800 0.035 0.000 2.179 40 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.220 40 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.220 40 G C 0.580 175.483 174.900 0.004 0.000 0.990 40 G CA -0.116 44.997 45.100 0.021 0.000 0.646 40 G HN 1.042 nan 8.290 nan 0.000 0.517 41 G N -0.165 108.637 108.800 0.003 0.000 2.714 41 G HA2 0.846 4.806 3.960 -0.000 0.000 0.197 41 G HA3 0.846 4.806 3.960 -0.000 0.000 0.197 41 G C 0.484 175.377 174.900 -0.011 0.000 1.449 41 G CA 1.021 46.115 45.100 -0.010 0.000 1.065 41 G HN 1.795 nan 8.290 nan 0.000 0.575 42 S N -2.352 113.341 115.700 -0.012 0.000 2.776 42 S HA 0.371 4.841 4.470 -0.000 0.000 0.292 42 S C 0.846 175.441 174.600 -0.009 0.000 1.187 42 S CA -0.088 58.103 58.200 -0.015 0.000 0.834 42 S CB 1.044 64.233 63.200 -0.018 0.000 1.199 42 S HN 0.723 nan 8.310 nan 0.000 0.514 43 L N 1.419 122.632 121.223 -0.016 0.000 2.043 43 L HA 0.021 4.361 4.340 -0.000 0.000 0.212 43 L C 2.000 178.879 176.870 0.015 0.000 1.075 43 L CA 2.913 57.755 54.840 0.003 0.000 0.752 43 L CB -0.847 41.191 42.059 -0.034 0.000 0.891 43 L HN 1.075 nan 8.230 nan 0.000 0.432 44 T N -3.788 110.763 114.554 -0.004 0.000 3.200 44 T HA 0.335 4.685 4.350 -0.000 0.000 0.284 44 T C 0.310 175.004 174.700 -0.009 0.000 1.009 44 T CA -0.619 61.476 62.100 -0.008 0.000 0.907 44 T CB -0.397 68.458 68.868 -0.021 0.000 1.120 44 T HN 0.191 nan 8.240 nan 0.000 0.534 45 N N 0.041 118.736 118.700 -0.009 0.000 2.262 45 N HA 0.460 5.200 4.740 -0.000 0.000 0.295 45 N C -1.064 174.435 175.510 -0.019 0.000 1.161 45 N CA -0.441 52.600 53.050 -0.015 0.000 0.767 45 N CB 1.972 40.448 38.487 -0.019 0.000 1.499 45 N HN 0.150 nan 8.380 nan 0.000 0.476 46 c N 1.533 120.114 118.600 -0.031 0.000 2.466 46 c HA 0.443 5.012 4.570 -0.000 0.000 0.379 46 c C -1.809 172.243 174.090 -0.064 0.000 1.251 46 c CA -0.800 55.499 56.329 -0.049 0.000 2.263 46 c CB 0.656 43.121 42.510 -0.074 0.000 2.511 46 c HN 0.546 nan 8.230 nan 0.000 0.573 47 P HA 0.212 nan 4.420 nan 0.000 0.272 47 P C -2.559 174.639 177.300 -0.171 0.000 1.223 47 P CA -0.949 62.096 63.100 -0.091 0.000 0.784 47 P CB -0.433 31.237 31.700 -0.050 0.000 0.923 48 P HA 0.039 nan 4.420 nan 0.000 0.265 48 P C 1.067 178.235 177.300 -0.220 0.000 1.187 48 P CA 1.214 64.239 63.100 -0.125 0.000 0.766 48 P CB -0.030 31.637 31.700 -0.055 0.000 0.820 49 G N 1.160 109.844 108.800 -0.193 0.000 2.241 49 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 49 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 49 G C 0.383 175.023 174.900 -0.433 0.000 0.998 49 G CA 0.417 45.398 45.100 -0.199 0.000 0.621 49 G HN 0.874 nan 8.290 nan 0.000 0.519 50 T N -1.224 112.984 114.554 -0.576 0.000 2.897 50 T HA 0.729 5.079 4.350 -0.000 0.000 0.278 50 T C -0.442 174.111 174.700 -0.245 0.000 0.981 50 T CA -0.518 61.262 62.100 -0.534 0.000 0.973 50 T CB 2.227 70.734 68.868 -0.602 0.000 1.092 50 T HN 0.169 nan 8.240 nan 0.000 0.543 51 K N 1.579 121.879 120.400 -0.167 0.000 2.413 51 K HA 0.433 4.753 4.320 -0.000 0.000 0.257 51 K C -1.007 175.557 176.600 -0.059 0.000 0.946 51 K CA -0.905 55.331 56.287 -0.086 0.000 0.823 51 K CB 1.860 34.331 32.500 -0.049 0.000 1.109 51 K HN 0.605 nan 8.250 nan 0.000 0.427 52 L N 2.862 124.061 121.223 -0.040 0.000 2.433 52 L HA 0.233 4.573 4.340 -0.000 0.000 0.275 52 L C 0.053 176.931 176.870 0.013 0.000 1.128 52 L CA 0.191 55.022 54.840 -0.015 0.000 0.875 52 L CB 0.229 42.280 42.059 -0.014 0.000 1.171 52 L HN 0.789 nan 8.230 nan 0.000 0.463 53 A N 3.328 126.168 122.820 0.034 0.000 2.346 53 A HA 0.443 4.763 4.320 -0.000 0.000 0.252 53 A C 1.158 178.783 177.584 0.068 0.000 1.089 53 A CA 0.307 52.383 52.037 0.065 0.000 0.797 53 A CB 0.126 19.186 19.000 0.100 0.000 1.047 53 A HN 0.929 nan 8.150 nan 0.000 0.494 54 T N -1.613 112.994 114.554 0.089 0.000 3.015 54 T HA 0.456 4.805 4.350 -0.000 0.000 0.250 54 T C 0.910 175.652 174.700 0.071 0.000 1.057 54 T CA 0.621 62.761 62.100 0.066 0.000 1.066 54 T CB -0.442 68.460 68.868 0.056 0.000 0.959 54 T HN 1.238 nan 8.240 nan 0.000 0.488 55 A N 1.853 124.766 122.820 0.154 0.000 2.429 55 A HA 0.640 4.960 4.320 -0.000 0.000 0.242 55 A C 0.595 178.178 177.584 -0.001 0.000 1.088 55 A CA -0.040 52.086 52.037 0.147 0.000 0.784 55 A CB 0.100 19.419 19.000 0.531 0.000 1.038 55 A HN 0.928 nan 8.150 nan 0.000 0.501 59 A N 2.236 125.227 122.820 0.285 0.000 2.587 59 A HA 0.875 5.194 4.320 -0.000 0.000 0.293 59 A C -0.736 176.974 177.584 0.211 0.000 1.087 59 A CA 0.106 52.315 52.037 0.287 0.000 0.692 59 A CB 1.983 21.161 19.000 0.297 0.000 1.291 59 A HN 1.748 nan 8.150 nan 0.000 0.407 60 S N 0.381 116.190 115.700 0.181 0.000 2.404 60 S HA 0.480 4.949 4.470 -0.000 0.000 0.309 60 S C -0.462 174.269 174.600 0.219 0.000 1.076 60 S CA -0.365 57.939 58.200 0.174 0.000 1.095 60 S CB -0.838 62.434 63.200 0.121 0.000 0.972 60 S HN 0.795 nan 8.310 nan 0.000 0.484 61 c N 5.795 124.578 118.600 0.306 0.000 2.329 61 c HA 0.436 5.006 4.570 -0.000 0.000 0.329 61 c C -0.253 174.164 174.090 0.545 0.000 1.275 61 c CA -0.952 55.633 56.329 0.428 0.000 1.726 61 c CB -0.464 42.299 42.510 0.422 0.000 2.291 61 c HN 0.899 nan 8.230 nan 0.000 0.514 62 Y N 3.587 124.099 120.300 0.352 0.000 2.316 62 Y HA 0.343 4.893 4.550 -0.000 0.000 0.331 62 Y C 0.260 176.221 175.900 0.102 0.000 1.083 62 Y CA 0.118 58.324 58.100 0.177 0.000 1.206 62 Y CB 0.350 38.880 38.460 0.116 0.000 1.195 62 Y HN 0.733 nan 8.280 nan 0.000 0.497 63 N N 8.593 126.814 118.700 -0.799 0.000 2.485 63 N HA 0.293 5.033 4.740 -0.000 0.000 0.243 63 N C -2.162 172.649 175.510 -1.165 0.000 0.987 63 N CA -2.699 49.552 53.050 -1.332 0.000 0.940 63 N CB 1.455 38.879 38.487 -1.772 0.000 1.122 63 N HN 0.411 nan 8.380 nan 0.000 0.509 64 P HA -0.064 nan 4.420 nan 0.000 0.222 64 P C 0.786 177.891 177.300 -0.324 0.000 1.147 64 P CA 1.034 63.910 63.100 -0.372 0.000 0.790 64 P CB 0.386 32.016 31.700 -0.117 0.000 0.780 65 T N 0.876 115.186 114.554 -0.406 0.000 2.770 65 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 65 T C 1.155 175.719 174.700 -0.227 0.000 1.039 65 T CA 1.995 63.938 62.100 -0.262 0.000 1.142 65 T CB -0.618 68.110 68.868 -0.233 0.000 0.868 65 T HN 0.333 nan 8.240 nan 0.000 0.435 66 D N -0.454 119.771 120.400 -0.291 0.000 2.398 66 D HA 0.287 4.926 4.640 -0.000 0.000 0.210 66 D C 1.387 177.559 176.300 -0.213 0.000 1.094 66 D CA 0.531 54.416 54.000 -0.192 0.000 0.839 66 D CB -0.487 40.241 40.800 -0.119 0.000 0.963 66 D HN 0.408 nan 8.370 nan 0.000 0.506 67 G N 0.040 108.627 108.800 -0.354 0.000 2.168 67 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.263 67 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.263 67 G C 0.014 174.753 174.900 -0.268 0.000 0.977 67 G CA 0.205 45.134 45.100 -0.286 0.000 0.659 67 G HN 0.378 nan 8.290 nan 0.000 0.533 68 Q N 0.164 119.737 119.800 -0.378 0.000 2.214 68 Q HA 0.670 5.010 4.340 -0.000 0.000 0.251 68 Q C -0.215 175.523 176.000 -0.436 0.000 0.936 68 Q CA -0.337 55.239 55.803 -0.377 0.000 0.894 68 Q CB 1.730 30.162 28.738 -0.511 0.000 1.252 68 Q HN 0.190 nan 8.270 nan 0.000 0.448 69 S N 1.447 116.947 115.700 -0.333 0.000 2.437 69 S HA 0.558 5.028 4.470 -0.000 0.000 0.305 69 S C -1.003 173.421 174.600 -0.294 0.000 1.109 69 S CA -0.456 57.665 58.200 -0.131 0.000 1.099 69 S CB 0.243 63.472 63.200 0.048 0.000 1.004 69 S HN 0.309 nan 8.310 nan 0.000 0.475 70 Y N 1.613 122.009 120.300 0.160 0.000 2.446 70 Y HA 0.488 5.037 4.550 -0.000 0.000 0.338 70 Y C -0.264 175.719 175.900 0.139 0.000 1.055 70 Y CA -1.261 56.939 58.100 0.167 0.000 1.101 70 Y CB 0.759 39.394 38.460 0.291 0.000 1.221 70 Y HN 0.322 nan 8.280 nan 0.000 0.460 71 L N 4.576 125.934 121.223 0.226 0.000 2.281 71 L HA 0.261 4.601 4.340 -0.000 0.000 0.285 71 L C -0.550 176.351 176.870 0.052 0.000 1.074 71 L CA -0.562 54.355 54.840 0.127 0.000 0.817 71 L CB 0.163 42.271 42.059 0.082 0.000 1.168 71 L HN 0.406 nan 8.230 nan 0.000 0.434 72 I N 3.643 124.183 120.570 -0.051 0.000 2.321 72 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 72 I C 0.449 176.338 176.117 -0.380 0.000 0.998 72 I CA -0.704 60.408 61.300 -0.312 0.000 1.227 72 I CB 1.183 38.839 38.000 -0.573 0.000 1.368 72 I HN 0.592 nan 8.210 nan 0.000 0.466 73 A N 7.412 130.043 122.820 -0.315 0.000 2.412 73 A HA 0.525 4.845 4.320 -0.000 0.000 0.334 73 A C -0.841 176.605 177.584 -0.229 0.000 1.419 73 A CA -0.466 51.441 52.037 -0.217 0.000 0.930 73 A CB -0.230 18.688 19.000 -0.136 0.000 1.149 73 A HN 0.515 nan 8.150 nan 0.000 0.515 74 Y N 1.620 121.897 120.300 -0.038 0.000 2.544 74 Y HA 0.287 4.837 4.550 -0.000 0.000 0.330 74 Y C 1.112 177.014 175.900 0.004 0.000 1.136 74 Y CA 0.861 58.963 58.100 0.002 0.000 1.417 74 Y CB 0.517 39.000 38.460 0.039 0.000 1.229 74 Y HN 0.588 nan 8.280 nan 0.000 0.532 75 R N 2.003 122.604 120.500 0.169 0.000 2.670 75 R HA 0.354 4.694 4.340 -0.000 0.000 0.289 75 R C -1.326 175.074 176.300 0.167 0.000 0.965 75 R CA -1.107 55.072 56.100 0.132 0.000 0.899 75 R CB 1.537 31.873 30.300 0.059 0.000 1.173 75 R HN 0.553 nan 8.270 nan 0.000 0.456 76 D N 0.788 121.297 120.400 0.182 0.000 2.225 76 D HA 0.225 4.865 4.640 -0.000 0.000 0.249 76 D C -0.489 175.839 176.300 0.047 0.000 1.052 76 D CA -0.278 53.820 54.000 0.163 0.000 0.909 76 D CB 1.272 42.226 40.800 0.256 0.000 1.186 76 D HN 0.397 nan 8.370 nan 0.000 0.431 77 c N 2.161 120.739 118.600 -0.037 0.000 2.285 77 c HA 0.558 5.128 4.570 -0.000 0.000 0.335 77 c C 0.338 174.360 174.090 -0.113 0.000 1.267 77 c CA -0.778 55.505 56.329 -0.076 0.000 1.762 77 c CB -0.693 41.774 42.510 -0.071 0.000 2.365 77 c HN 0.518 nan 8.230 nan 0.000 0.527 78 c N 1.387 119.931 118.600 -0.093 0.000 2.719 78 c HA 0.913 5.483 4.570 -0.000 0.000 0.327 78 c C 1.165 175.225 174.090 -0.051 0.000 1.238 78 c CA 0.536 56.832 56.329 -0.056 0.000 1.727 78 c CB 0.917 43.412 42.510 -0.024 0.000 2.256 78 c HN 1.211 nan 8.230 nan 0.000 0.489 79 G N 0.102 108.909 108.800 0.013 0.000 2.159 79 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.227 79 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.227 79 G C -0.591 174.437 174.900 0.213 0.000 0.986 79 G CA 0.193 45.332 45.100 0.066 0.000 0.651 79 G HN 0.606 nan 8.290 nan 0.000 0.523 80 Y N -0.016 120.222 120.300 -0.104 0.000 2.570 80 Y HA 0.691 5.240 4.550 -0.000 0.000 0.345 80 Y C 0.388 176.289 175.900 0.001 0.000 1.014 80 Y CA -2.259 55.769 58.100 -0.121 0.000 1.063 80 Y CB 1.338 39.561 38.460 -0.395 0.000 1.272 80 Y HN 0.093 nan 8.280 nan 0.000 0.477 81 N N 0.343 119.110 118.700 0.112 0.000 2.416 81 N HA 0.013 4.752 4.740 -0.000 0.000 0.246 81 N C -0.544 175.107 175.510 0.235 0.000 1.260 81 N CA 0.105 53.225 53.050 0.118 0.000 0.897 81 N CB 0.799 39.307 38.487 0.035 0.000 1.110 81 N HN 0.531 nan 8.380 nan 0.000 0.439 82 V N 2.354 122.365 119.914 0.161 0.000 2.720 82 V HA -0.093 4.027 4.120 -0.000 0.000 0.307 82 V C 1.692 177.813 176.094 0.046 0.000 1.071 82 V CA 1.076 63.443 62.300 0.112 0.000 1.199 82 V CB 0.368 32.283 31.823 0.154 0.000 0.900 82 V HN 0.915 nan 8.190 nan 0.000 0.494 83 S N 4.310 119.898 115.700 -0.188 0.000 2.402 83 S HA 0.028 4.498 4.470 -0.000 0.000 0.229 83 S C 1.696 176.273 174.600 -0.038 0.000 1.021 83 S CA 1.074 59.167 58.200 -0.178 0.000 0.974 83 S CB -0.589 62.341 63.200 -0.450 0.000 0.800 83 S HN 2.558 nan 8.310 nan 0.000 0.484 84 G N 1.377 110.156 108.800 -0.034 0.000 2.175 84 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.265 84 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.265 84 G C 0.094 174.986 174.900 -0.013 0.000 0.979 84 G CA 0.428 45.523 45.100 -0.007 0.000 0.663 84 G HN 0.673 nan 8.290 nan 0.000 0.533 85 R N -1.320 119.160 120.500 -0.034 0.000 2.589 85 R HA 0.548 4.887 4.340 -0.000 0.000 0.293 85 R C 0.837 177.120 176.300 -0.029 0.000 0.963 85 R CA -0.291 55.795 56.100 -0.023 0.000 0.905 85 R CB 1.233 31.521 30.300 -0.019 0.000 1.144 85 R HN 0.610 nan 8.270 nan 0.000 0.459 86 c N 1.987 120.580 118.600 -0.012 0.000 3.514 86 c HA -0.075 4.495 4.570 -0.000 0.000 0.286 86 c C -1.847 172.234 174.090 -0.015 0.000 1.302 86 c CA -0.778 55.547 56.329 -0.007 0.000 2.239 86 c CB -2.403 40.100 42.510 -0.011 0.000 1.429 86 c HN 0.631 nan 8.230 nan 0.000 0.565 87 P HA 0.451 nan 4.420 nan 0.000 0.275 87 P C -0.106 177.192 177.300 -0.003 0.000 1.227 87 P CA 0.206 63.302 63.100 -0.006 0.000 0.781 87 P CB 1.246 32.946 31.700 -0.001 0.000 0.906 88 C N 4.643 123.930 119.300 -0.023 0.000 2.891 88 C HA 0.624 5.084 4.460 -0.000 0.000 0.342 88 C C -1.594 173.361 174.990 -0.058 0.000 1.126 88 C CA -0.535 58.472 59.018 -0.018 0.000 1.322 88 C CB 0.899 28.622 27.740 -0.029 0.000 1.763 88 C HN 0.565 nan 8.230 nan 0.000 0.491 89 L N 6.934 128.125 121.223 -0.054 0.000 2.415 89 L HA 0.665 5.005 4.340 -0.000 0.000 0.268 89 L C -1.043 175.752 176.870 -0.124 0.000 0.984 89 L CA 0.134 54.914 54.840 -0.099 0.000 0.853 89 L CB 1.001 43.010 42.059 -0.082 0.000 1.215 89 L HN 0.759 nan 8.230 nan 0.000 0.419 90 N N 2.178 120.753 118.700 -0.209 0.000 2.328 90 N HA 0.667 5.407 4.740 -0.000 0.000 0.299 90 N C -0.508 174.830 175.510 -0.287 0.000 1.179 90 N CA -0.155 52.700 53.050 -0.325 0.000 0.793 90 N CB 2.195 40.315 38.487 -0.611 0.000 1.366 90 N HN 0.564 nan 8.380 nan 0.000 0.493 91 T N -2.491 111.898 114.554 -0.274 0.000 3.697 91 T HA 0.219 4.568 4.350 -0.000 0.000 0.260 91 T C -0.483 174.123 174.700 -0.157 0.000 0.998 91 T CA -0.649 61.344 62.100 -0.179 0.000 1.128 91 T CB 0.040 68.838 68.868 -0.116 0.000 1.082 91 T HN 0.128 nan 8.240 nan 0.000 0.541 92 E N 1.458 121.537 120.200 -0.201 0.000 2.290 92 E HA 0.434 4.784 4.350 -0.000 0.000 0.277 92 E C 1.446 178.004 176.600 -0.070 0.000 1.035 92 E CA 0.598 56.925 56.400 -0.121 0.000 0.873 92 E CB 0.893 30.522 29.700 -0.119 0.000 1.029 92 E HN 0.741 nan 8.360 nan 0.000 0.419 93 G N 3.312 112.068 108.800 -0.075 0.000 2.200 93 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.268 93 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.268 93 G C 0.427 175.247 174.900 -0.133 0.000 0.986 93 G CA 0.702 45.727 45.100 -0.125 0.000 0.677 93 G HN 0.525 nan 8.290 nan 0.000 0.532 94 E N 0.260 120.415 120.200 -0.075 0.000 2.366 94 E HA 0.353 4.702 4.350 -0.000 0.000 0.266 94 E C 0.709 177.280 176.600 -0.048 0.000 1.015 94 E CA 0.045 56.426 56.400 -0.032 0.000 0.906 94 E CB 0.153 29.832 29.700 -0.035 0.000 0.979 94 E HN 0.466 nan 8.360 nan 0.000 0.443 95 L N 5.338 126.552 121.223 -0.015 0.000 2.332 95 L HA 0.472 4.812 4.340 -0.000 0.000 0.269 95 L C -2.022 174.791 176.870 -0.095 0.000 1.016 95 L CA -2.321 52.476 54.840 -0.073 0.000 0.809 95 L CB 1.200 43.209 42.059 -0.083 0.000 1.280 95 L HN 0.395 nan 8.230 nan 0.000 0.447 96 P HA -0.021 nan 4.420 nan 0.000 0.274 96 P C 0.709 177.888 177.300 -0.202 0.000 1.260 96 P CA -0.303 62.682 63.100 -0.191 0.000 0.793 96 P CB 0.701 32.300 31.700 -0.168 0.000 1.048 97 V N 1.198 121.096 119.914 -0.028 0.000 2.568 97 V HA -0.246 3.874 4.120 -0.000 0.000 0.253 97 V C 1.689 177.832 176.094 0.081 0.000 1.072 97 V CA 1.845 64.170 62.300 0.041 0.000 1.084 97 V CB -1.525 30.337 31.823 0.065 0.000 0.676 97 V HN 0.578 nan 8.190 nan 0.000 0.469 98 Y N 0.176 120.515 120.300 0.066 0.000 2.616 98 Y HA 0.214 4.764 4.550 -0.001 0.000 0.296 98 Y C 1.396 177.350 175.900 0.089 0.000 1.154 98 Y CA 0.060 58.198 58.100 0.065 0.000 1.325 98 Y CB -0.328 38.161 38.460 0.047 0.000 1.007 98 Y HN 0.090 nan 8.280 nan 0.000 0.542 99 R N 2.177 122.561 120.500 -0.193 0.000 3.057 99 R HA 0.224 4.564 4.340 -0.000 0.000 0.291 99 R C -2.263 174.079 176.300 0.070 0.000 1.394 99 R CA -1.714 54.368 56.100 -0.030 0.000 1.630 99 R CB 0.223 30.492 30.300 -0.052 0.000 1.268 99 R HN 0.251 nan 8.270 nan 0.000 0.621 100 P HA -0.109 nan 4.420 nan 0.000 0.218 100 P C 0.540 177.983 177.300 0.238 0.000 1.149 100 P CA 1.000 64.247 63.100 0.245 0.000 0.817 100 P CB 0.533 32.414 31.700 0.302 0.000 0.785 101 E N -1.177 118.997 120.200 -0.044 0.000 2.331 101 E HA -0.125 4.224 4.350 -0.000 0.000 0.199 101 E C 0.926 177.286 176.600 -0.399 0.000 1.008 101 E CA 1.084 57.273 56.400 -0.351 0.000 0.843 101 E CB -0.719 28.639 29.700 -0.571 0.000 0.761 101 E HN 0.346 nan 8.360 nan 0.000 0.507 102 F N -1.140 118.834 119.950 0.040 0.000 2.688 102 F HA 0.420 4.946 4.527 -0.001 0.000 0.310 102 F C 0.384 176.223 175.800 0.066 0.000 1.098 102 F CA -0.515 57.503 58.000 0.031 0.000 1.228 102 F CB 0.312 39.307 39.000 -0.007 0.000 1.042 102 F HN -0.184 nan 8.300 nan 0.000 0.557 103 A N 0.964 123.959 122.820 0.292 0.000 2.301 103 A HA 0.514 4.834 4.320 -0.000 0.000 0.312 103 A C 0.667 178.423 177.584 0.286 0.000 1.182 103 A CA -0.367 51.805 52.037 0.225 0.000 0.826 103 A CB 0.245 19.347 19.000 0.169 0.000 1.134 103 A HN 0.276 nan 8.150 nan 0.000 0.501 104 N N 0.521 119.298 118.700 0.128 0.000 2.200 104 N HA 0.014 4.754 4.740 -0.000 0.000 0.224 104 N C -0.412 175.068 175.510 -0.050 0.000 1.179 104 N CA 0.004 53.105 53.050 0.086 0.000 0.877 104 N CB 0.502 38.984 38.487 -0.009 0.000 1.072 104 N HN 0.508 nan 8.380 nan 0.000 0.519 105 D N 0.461 120.813 120.400 -0.081 0.000 2.347 105 D HA 0.118 4.758 4.640 -0.000 0.000 0.213 105 D C 0.422 176.581 176.300 -0.235 0.000 0.985 105 D CA 0.150 54.061 54.000 -0.148 0.000 0.879 105 D CB 0.930 41.665 40.800 -0.109 0.000 0.919 105 D HN 0.386 nan 8.370 nan 0.000 0.526 106 I N 1.998 122.372 120.570 -0.326 0.000 2.588 106 I HA -0.041 4.129 4.170 -0.000 0.000 0.283 106 I C 0.446 176.156 176.117 -0.678 0.000 1.119 106 I CA -0.376 60.573 61.300 -0.585 0.000 1.419 106 I CB 1.097 38.497 38.000 -1.000 0.000 1.394 106 I HN -0.254 nan 8.210 nan 0.000 0.562 107 I N 6.177 126.430 120.570 -0.529 0.000 2.329 107 I HA -0.024 4.145 4.170 -0.000 0.000 0.295 107 I C -0.156 175.658 176.117 -0.505 0.000 1.109 107 I CA -0.214 60.853 61.300 -0.389 0.000 1.297 107 I CB -0.494 37.362 38.000 -0.240 0.000 1.433 107 I HN 0.629 nan 8.210 nan 0.000 0.509 108 W N 5.352 126.585 121.300 -0.112 0.000 1.564 108 W HA 0.153 4.814 4.660 0.000 0.000 0.448 108 W C 0.942 177.370 176.519 -0.152 0.000 0.601 108 W CA -0.550 56.745 57.345 -0.084 0.000 2.326 108 W CB 0.309 29.806 29.460 0.061 0.000 1.355 108 W HN 0.561 nan 8.180 nan 0.000 0.382 109 c N 0.271 118.719 118.600 -0.253 0.000 2.791 109 c HA 0.141 4.711 4.570 -0.000 0.000 0.270 109 c C 0.944 174.947 174.090 -0.144 0.000 1.257 109 c CA -0.710 55.524 56.329 -0.158 0.000 1.699 109 c CB -1.677 40.743 42.510 -0.151 0.000 1.904 109 c HN 0.177 nan 8.230 nan 0.000 0.603 110 F N 1.205 121.259 119.950 0.174 0.000 2.629 110 F HA 0.359 4.885 4.527 -0.001 0.000 0.377 110 F C 1.619 177.481 175.800 0.104 0.000 1.101 110 F CA 1.649 59.731 58.000 0.136 0.000 1.301 110 F CB -0.399 38.706 39.000 0.176 0.000 1.062 110 F HN 0.400 nan 8.300 nan 0.000 0.583 111 G N 0.715 109.663 108.800 0.246 0.000 2.176 111 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.253 111 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.253 111 G C 0.292 175.247 174.900 0.092 0.000 0.979 111 G CA -0.197 44.990 45.100 0.146 0.000 0.641 111 G HN 1.133 nan 8.290 nan 0.000 0.530 112 A N 0.244 123.111 122.820 0.079 0.000 2.445 112 A HA 0.572 4.892 4.320 -0.000 0.000 0.242 112 A C 0.626 178.229 177.584 0.032 0.000 1.075 112 A CA 0.782 52.842 52.037 0.039 0.000 0.777 112 A CB 0.270 19.279 19.000 0.017 0.000 1.013 112 A HN 0.794 nan 8.150 nan 0.000 0.493 113 E N 0.909 121.119 120.200 0.016 0.000 2.467 113 E HA 0.024 4.373 4.350 -0.000 0.000 0.264 113 E C -0.447 176.161 176.600 0.013 0.000 1.020 113 E CA 0.557 56.965 56.400 0.013 0.000 0.945 113 E CB 0.137 29.838 29.700 0.001 0.000 0.942 113 E HN 0.663 nan 8.360 nan 0.000 0.449 114 D N 2.915 123.324 120.400 0.016 0.000 2.945 114 D HA -0.208 4.432 4.640 -0.000 0.000 0.225 114 D C -0.602 175.712 176.300 0.023 0.000 1.158 114 D CA 1.287 55.297 54.000 0.017 0.000 0.805 114 D CB -1.122 39.685 40.800 0.012 0.000 1.098 114 D HN 0.707 nan 8.370 nan 0.000 0.426 115 D N -2.469 117.950 120.400 0.032 0.000 2.860 115 D HA -0.224 4.416 4.640 -0.000 0.000 0.229 115 D C 0.537 176.854 176.300 0.028 0.000 1.169 115 D CA 1.332 55.356 54.000 0.040 0.000 0.737 115 D CB -1.487 39.340 40.800 0.045 0.000 1.080 115 D HN 0.716 nan 8.370 nan 0.000 0.424 116 A N 0.011 122.841 122.820 0.017 0.000 2.566 116 A HA 0.179 4.499 4.320 -0.000 0.000 0.245 116 A C 1.331 178.910 177.584 -0.008 0.000 1.056 116 A CA 0.574 52.616 52.037 0.007 0.000 0.757 116 A CB 0.311 19.311 19.000 0.000 0.000 0.979 116 A HN 0.194 nan 8.150 nan 0.000 0.508 117 M N 1.746 121.339 119.600 -0.012 0.000 2.268 117 M HA 0.070 4.550 4.480 -0.000 0.000 0.355 117 M C 0.711 176.998 176.300 -0.022 0.000 0.938 117 M CA 0.466 55.737 55.300 -0.049 0.000 1.025 117 M CB -0.391 32.179 32.600 -0.050 0.000 1.773 117 M HN 0.822 nan 8.290 nan 0.000 0.613 118 T N -0.978 113.586 114.554 0.017 0.000 2.910 118 T HA 0.354 4.704 4.350 -0.000 0.000 0.293 118 T C -0.633 174.121 174.700 0.090 0.000 1.015 118 T CA -0.381 61.752 62.100 0.055 0.000 1.094 118 T CB 1.487 70.391 68.868 0.060 0.000 0.968 118 T HN 0.176 nan 8.240 nan 0.000 0.521 119 Y N 1.814 122.123 120.300 0.015 0.000 2.350 119 Y HA 0.355 4.905 4.550 -0.000 0.000 0.340 119 Y C 0.876 176.839 175.900 0.104 0.000 1.006 119 Y CA -0.637 57.480 58.100 0.028 0.000 1.166 119 Y CB 0.958 39.407 38.460 -0.018 0.000 1.168 119 Y HN 0.987 nan 8.280 nan 0.000 0.502 120 H N 4.184 122.755 119.070 -0.831 0.000 2.393 120 H HA 0.284 4.840 4.556 -0.000 0.000 0.301 120 H C -0.128 174.744 175.328 -0.761 0.000 1.019 120 H CA 0.951 56.674 56.048 -0.543 0.000 1.311 120 H CB 0.483 30.093 29.762 -0.254 0.000 1.475 120 H HN 0.724 nan 8.280 nan 0.000 0.572 121 c N -1.821 116.203 118.600 -0.960 0.000 3.259 121 c HA 0.705 5.275 4.570 -0.000 0.000 0.344 121 c C -0.955 173.002 174.090 -0.222 0.000 1.401 121 c CA -0.607 55.399 56.329 -0.538 0.000 1.219 121 c CB 1.336 43.633 42.510 -0.355 0.000 1.521 121 c HN 0.383 nan 8.230 nan 0.000 0.455 122 T N 1.611 116.185 114.554 0.033 0.000 2.876 122 T HA 0.698 5.048 4.350 -0.000 0.000 0.289 122 T C -0.176 174.594 174.700 0.116 0.000 1.014 122 T CA -0.274 61.914 62.100 0.148 0.000 0.986 122 T CB 1.229 70.235 68.868 0.230 0.000 1.021 122 T HN 0.988 nan 8.240 nan 0.000 0.458 123 I N -0.844 119.807 120.570 0.135 0.000 2.793 123 I HA 0.762 4.932 4.170 -0.000 0.000 0.313 123 I C -0.025 176.182 176.117 0.149 0.000 0.998 123 I CA -0.692 60.673 61.300 0.107 0.000 1.140 123 I CB 1.795 39.824 38.000 0.048 0.000 1.327 123 I HN 0.409 nan 8.210 nan 0.000 0.491 124 S N 3.363 119.118 115.700 0.092 0.000 2.143 124 S HA 0.373 4.843 4.470 -0.000 0.000 0.188 124 S C -2.444 172.062 174.600 -0.156 0.000 1.431 124 S CA -0.908 57.275 58.200 -0.029 0.000 1.253 124 S CB -0.192 63.119 63.200 0.185 0.000 1.137 124 S HN 0.562 nan 8.310 nan 0.000 0.457 125 P HA 0.331 nan 4.420 nan 0.000 0.278 125 P C -0.342 176.860 177.300 -0.164 0.000 1.238 125 P CA -0.464 62.559 63.100 -0.129 0.000 0.794 125 P CB 0.870 32.520 31.700 -0.083 0.000 0.955 126 I N 2.695 123.194 120.570 -0.118 0.000 2.471 126 I HA 0.009 4.179 4.170 -0.000 0.000 0.286 126 I C 1.580 177.687 176.117 -0.018 0.000 1.079 126 I CA -0.057 61.209 61.300 -0.057 0.000 1.398 126 I CB 1.137 39.113 38.000 -0.040 0.000 1.403 126 I HN 0.210 nan 8.210 nan 0.000 0.530 127 V N 2.534 122.450 119.914 0.004 0.000 3.432 127 V HA 0.679 4.799 4.120 -0.000 0.000 0.298 127 V C 0.426 176.544 176.094 0.040 0.000 1.464 127 V CA 0.462 62.766 62.300 0.006 0.000 1.046 127 V CB 0.033 31.841 31.823 -0.026 0.000 0.887 127 V HN 0.903 nan 8.190 nan 0.000 0.441 128 G N -0.279 108.576 108.800 0.092 0.000 2.321 128 G HA2 0.370 4.330 3.960 -0.000 0.000 0.296 128 G HA3 0.370 4.330 3.960 -0.000 0.000 0.296 128 G C -1.793 173.196 174.900 0.148 0.000 1.287 128 G CA -0.875 44.288 45.100 0.105 0.000 0.846 128 G HN 0.052 nan 8.290 nan 0.000 0.508 129 K N 0.070 120.513 120.400 0.072 0.000 2.098 129 K HA 0.758 5.078 4.320 -0.000 0.000 0.261 129 K C 0.642 177.239 176.600 -0.006 0.000 0.987 129 K CA -0.046 56.230 56.287 -0.018 0.000 0.916 129 K CB 1.620 34.080 32.500 -0.066 0.000 1.039 129 K HN 0.865 nan 8.250 nan 0.000 0.455 130 A N 1.048 123.847 122.820 -0.036 0.000 2.313 130 A HA 0.592 4.912 4.320 -0.000 0.000 0.261 130 A C -0.270 177.316 177.584 0.004 0.000 1.090 130 A CA 0.249 52.292 52.037 0.011 0.000 0.807 130 A CB 0.291 19.304 19.000 0.022 0.000 1.055 130 A HN 0.700 nan 8.150 nan 0.000 0.492 131 S N 0.000 115.716 115.700 0.026 0.000 2.498 131 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 131 S CA 0.000 58.213 58.200 0.022 0.000 1.107 131 S CB 0.000 63.203 63.200 0.006 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517