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 1ipb_1_A DATA FIRST_RESID 27 DATA SEQUENCE EVANPEHYIK HPLQNRWALW FFKNDKSKTW QANLRLISKF DTVEDFWALY DATA SEQUENCE NHIQLSSNLM PGCDYSLFKD GIEPMWEDEK NKRGGRWLIT LNKQQRRSDL DATA SEQUENCE DRFWLETLLC LIGESFDDYS DDVCGAVVNV RAKGDKIAIW TTECENREAV DATA SEQUENCE THIGRVYKER LGLPPKIVIG YQSHADTATK SGSTTKNRFV V 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.612 176.600 0.020 0.000 1.382 27 E CA 0.000 56.411 56.400 0.018 0.000 0.976 27 E CB 0.000 29.708 29.700 0.013 0.000 0.812 28 V N -1.898 118.034 119.914 0.030 0.000 3.040 28 V HA 0.976 5.095 4.120 -0.001 0.000 0.312 28 V C 0.557 176.689 176.094 0.064 0.000 1.115 28 V CA -0.958 61.365 62.300 0.038 0.000 0.998 28 V CB 1.872 33.722 31.823 0.045 0.000 1.042 28 V HN 0.385 nan 8.190 nan 0.000 0.433 29 A N 1.758 124.625 122.820 0.077 0.000 2.492 29 A HA 0.204 4.524 4.320 -0.001 0.000 0.236 29 A C 0.447 178.157 177.584 0.210 0.000 1.078 29 A CA 0.354 52.476 52.037 0.143 0.000 0.773 29 A CB -0.467 18.589 19.000 0.093 0.000 1.023 29 A HN 1.139 nan 8.150 nan 0.000 0.504 30 N N 2.229 121.038 118.700 0.182 0.000 2.401 30 N HA 0.177 4.917 4.740 -0.001 0.000 0.255 30 N C -1.405 174.063 175.510 -0.070 0.000 1.110 30 N CA -1.692 51.348 53.050 -0.015 0.000 0.949 30 N CB 0.884 39.229 38.487 -0.236 0.000 1.110 30 N HN 0.382 nan 8.380 nan 0.000 0.490 31 P HA -0.222 nan 4.420 nan 0.000 0.218 31 P C 0.801 177.777 177.300 -0.541 0.000 1.146 31 P CA 1.200 63.985 63.100 -0.524 0.000 0.820 31 P CB 0.330 31.832 31.700 -0.330 0.000 0.778 32 E N 0.063 120.026 120.200 -0.395 0.000 2.204 32 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 32 E C 1.734 178.226 176.600 -0.178 0.000 0.990 32 E CA 1.294 57.505 56.400 -0.314 0.000 0.821 32 E CB -0.886 28.646 29.700 -0.280 0.000 0.750 32 E HN 0.368 nan 8.360 nan 0.000 0.477 33 H N -1.572 117.477 119.070 -0.034 0.000 2.548 33 H HA 0.037 4.592 4.556 -0.001 0.000 0.268 33 H C 0.721 176.123 175.328 0.123 0.000 0.975 33 H CA 1.406 57.494 56.048 0.067 0.000 1.195 33 H CB 0.024 29.865 29.762 0.131 0.000 1.397 33 H HN 0.529 nan 8.280 nan 0.000 0.572 34 Y N -1.003 119.347 120.300 0.083 0.000 2.491 34 Y HA 0.260 4.809 4.550 -0.001 0.000 0.276 34 Y C 0.482 176.389 175.900 0.011 0.000 1.041 34 Y CA -0.979 57.153 58.100 0.053 0.000 1.191 34 Y CB -0.181 38.312 38.460 0.055 0.000 1.365 34 Y HN -0.042 nan 8.280 nan 0.000 0.566 35 I N 1.109 121.328 120.570 -0.585 0.000 2.581 35 I HA 0.406 4.575 4.170 -0.001 0.000 0.288 35 I C -0.091 175.892 176.117 -0.223 0.000 1.047 35 I CA -0.892 60.194 61.300 -0.356 0.000 1.374 35 I CB 1.267 38.998 38.000 -0.448 0.000 1.423 35 I HN -0.016 nan 8.210 nan 0.000 0.549 36 K N 3.286 123.638 120.400 -0.079 0.000 2.258 36 K HA 0.195 4.514 4.320 -0.001 0.000 0.264 36 K C -0.806 175.749 176.600 -0.074 0.000 1.007 36 K CA -0.306 55.987 56.287 0.010 0.000 0.941 36 K CB 0.226 32.781 32.500 0.092 0.000 0.966 36 K HN 0.582 nan 8.250 nan 0.000 0.480 37 H N 2.675 121.776 119.070 0.052 0.000 2.864 37 H HA 0.115 4.671 4.556 -0.001 0.000 0.281 37 H C -2.071 173.299 175.328 0.070 0.000 1.093 37 H CA -1.649 54.428 56.048 0.048 0.000 1.453 37 H CB 0.088 29.886 29.762 0.059 0.000 1.462 37 H HN 0.343 nan 8.280 nan 0.000 0.480 38 P HA 0.074 nan 4.420 nan 0.000 0.275 38 P C -0.500 176.874 177.300 0.123 0.000 1.228 38 P CA -0.266 62.900 63.100 0.109 0.000 0.786 38 P CB 1.516 33.250 31.700 0.056 0.000 0.927 39 L N 1.893 123.200 121.223 0.139 0.000 2.344 39 L HA 0.299 4.638 4.340 -0.001 0.000 0.272 39 L C 2.308 179.249 176.870 0.119 0.000 1.035 39 L CA -0.551 54.379 54.840 0.151 0.000 0.807 39 L CB 1.060 43.261 42.059 0.237 0.000 1.237 39 L HN 0.449 nan 8.230 nan 0.000 0.442 40 Q N 1.224 121.094 119.800 0.117 0.000 2.124 40 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 40 Q C -0.067 175.951 176.000 0.029 0.000 0.977 40 Q CA 1.418 57.264 55.803 0.071 0.000 0.850 40 Q CB 0.296 29.078 28.738 0.075 0.000 0.901 40 Q HN 0.684 nan 8.270 nan 0.000 0.429 41 N N -0.606 118.120 118.700 0.044 0.000 2.381 41 N HA 0.290 5.030 4.740 -0.001 0.000 0.294 41 N C -1.475 173.886 175.510 -0.248 0.000 1.216 41 N CA -0.727 52.203 53.050 -0.201 0.000 0.803 41 N CB 1.534 39.692 38.487 -0.549 0.000 1.372 41 N HN 0.011 nan 8.380 nan 0.000 0.500 42 R N 0.841 121.111 120.500 -0.382 0.000 2.368 42 R HA 0.425 4.765 4.340 -0.001 0.000 0.302 42 R C -1.385 174.562 176.300 -0.588 0.000 1.002 42 R CA -0.395 55.522 56.100 -0.306 0.000 0.929 42 R CB 0.637 30.828 30.300 -0.182 0.000 1.073 42 R HN 0.527 nan 8.270 nan 0.000 0.464 43 W N 2.058 123.060 121.300 -0.496 0.000 2.799 43 W HA 0.664 5.324 4.660 -0.001 0.000 0.349 43 W C -0.745 175.530 176.519 -0.408 0.000 1.100 43 W CA -0.668 56.404 57.345 -0.454 0.000 1.174 43 W CB 2.011 31.126 29.460 -0.576 0.000 1.427 43 W HN 0.641 nan 8.180 nan 0.000 0.547 44 A N 2.252 125.174 122.820 0.170 0.000 2.356 44 A HA 0.760 5.079 4.320 -0.001 0.000 0.310 44 A C -1.981 175.802 177.584 0.331 0.000 1.075 44 A CA -0.734 51.392 52.037 0.149 0.000 0.746 44 A CB 1.142 20.221 19.000 0.132 0.000 1.221 44 A HN 0.650 nan 8.150 nan 0.000 0.443 45 L N 2.096 123.448 121.223 0.216 0.000 2.295 45 L HA 0.858 5.198 4.340 -0.001 0.000 0.285 45 L C -1.419 175.562 176.870 0.185 0.000 1.035 45 L CA -0.209 54.844 54.840 0.355 0.000 0.806 45 L CB 0.624 42.883 42.059 0.333 0.000 1.214 45 L HN 0.715 nan 8.230 nan 0.000 0.426 46 W N 4.405 125.888 121.300 0.305 0.000 2.781 46 W HA 0.566 5.225 4.660 -0.001 0.000 0.345 46 W C -1.057 175.688 176.519 0.378 0.000 1.085 46 W CA -0.507 56.994 57.345 0.259 0.000 1.198 46 W CB 1.252 30.791 29.460 0.131 0.000 1.423 46 W HN 0.311 nan 8.180 nan 0.000 0.532 47 F N 2.653 122.826 119.950 0.372 0.000 2.540 47 F HA 0.635 5.162 4.527 -0.001 0.000 0.317 47 F C -1.587 174.301 175.800 0.147 0.000 1.104 47 F CA -1.986 56.156 58.000 0.238 0.000 0.913 47 F CB 1.093 40.178 39.000 0.143 0.000 1.170 47 F HN 0.164 nan 8.300 nan 0.000 0.450 48 F N 6.198 125.599 119.950 -0.914 0.000 2.449 48 F HA 0.531 5.057 4.527 -0.001 0.000 0.342 48 F C -1.197 174.031 175.800 -0.953 0.000 1.127 48 F CA -0.755 56.807 58.000 -0.729 0.000 0.975 48 F CB 0.962 39.640 39.000 -0.537 0.000 1.146 48 F HN 0.409 nan 8.300 nan 0.000 0.444 49 K N 5.031 124.753 120.400 -1.131 0.000 2.339 49 K HA 0.283 4.603 4.320 -0.001 0.000 0.264 49 K C -0.901 175.199 176.600 -0.833 0.000 0.986 49 K CA -0.544 55.332 56.287 -0.685 0.000 0.866 49 K CB 0.665 33.044 32.500 -0.202 0.000 1.103 49 K HN 0.650 nan 8.250 nan 0.000 0.441 50 N N 3.157 121.566 118.700 -0.484 0.000 2.447 50 N HA 0.028 4.767 4.740 -0.001 0.000 0.263 50 N C -1.386 174.012 175.510 -0.186 0.000 1.226 50 N CA 0.714 53.609 53.050 -0.257 0.000 0.906 50 N CB 0.494 38.972 38.487 -0.015 0.000 1.060 50 N HN 0.583 nan 8.380 nan 0.000 0.468 51 D N 2.666 122.978 120.400 -0.147 0.000 2.452 51 D HA 0.132 4.771 4.640 -0.001 0.000 0.226 51 D C -0.096 176.191 176.300 -0.023 0.000 1.366 51 D CA -0.398 53.550 54.000 -0.086 0.000 0.986 51 D CB 0.851 41.578 40.800 -0.123 0.000 1.420 51 D HN 0.353 nan 8.370 nan 0.000 0.583 52 K N 0.242 120.647 120.400 0.008 0.000 2.209 52 K HA -0.061 4.259 4.320 -0.001 0.000 0.204 52 K C 1.775 178.391 176.600 0.026 0.000 1.048 52 K CA 1.118 57.424 56.287 0.033 0.000 0.940 52 K CB -0.049 32.470 32.500 0.032 0.000 0.729 52 K HN 0.371 nan 8.250 nan 0.000 0.451 53 S N -0.278 115.427 115.700 0.008 0.000 2.607 53 S HA 0.092 4.561 4.470 -0.001 0.000 0.224 53 S C 0.217 174.822 174.600 0.008 0.000 0.969 53 S CA -0.055 58.150 58.200 0.008 0.000 0.927 53 S CB -0.151 63.049 63.200 -0.001 0.000 0.772 53 S HN 0.045 nan 8.310 nan 0.000 0.533 54 K N 1.213 121.619 120.400 0.009 0.000 2.482 54 K HA 0.400 4.720 4.320 -0.001 0.000 0.257 54 K C -0.332 176.295 176.600 0.045 0.000 0.969 54 K CA -0.661 55.632 56.287 0.010 0.000 0.842 54 K CB 1.641 34.126 32.500 -0.026 0.000 1.359 54 K HN 0.252 nan 8.250 nan 0.000 0.441 55 T N -2.266 112.323 114.554 0.059 0.000 2.795 55 T HA -0.034 4.315 4.350 -0.001 0.000 0.314 55 T C 0.968 175.770 174.700 0.169 0.000 1.069 55 T CA -0.253 61.917 62.100 0.117 0.000 1.071 55 T CB 0.475 69.406 68.868 0.106 0.000 0.988 55 T HN 0.785 nan 8.240 nan 0.000 0.543 56 W N 1.630 122.970 121.300 0.067 0.000 2.335 56 W HA -0.117 4.542 4.660 -0.001 0.000 0.311 56 W C 2.380 178.994 176.519 0.157 0.000 1.213 56 W CA 1.474 58.905 57.345 0.143 0.000 1.274 56 W CB -0.536 28.923 29.460 -0.001 0.000 1.148 56 W HN 0.758 nan 8.180 nan 0.000 0.498 57 Q N 0.471 120.395 119.800 0.207 0.000 2.135 57 Q HA -0.143 4.197 4.340 -0.001 0.000 0.204 57 Q C 2.292 178.241 176.000 -0.085 0.000 0.981 57 Q CA 2.331 58.141 55.803 0.011 0.000 0.856 57 Q CB -1.422 27.388 28.738 0.121 0.000 0.902 57 Q HN 0.374 nan 8.270 nan 0.000 0.425 58 A N 0.746 123.541 122.820 -0.042 0.000 2.067 58 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 58 A C 1.475 178.971 177.584 -0.147 0.000 1.158 58 A CA 1.276 53.274 52.037 -0.064 0.000 0.661 58 A CB -0.213 18.768 19.000 -0.031 0.000 0.801 58 A HN 0.289 nan 8.150 nan 0.000 0.452 59 N N -0.831 117.710 118.700 -0.265 0.000 2.336 59 N HA 0.106 4.845 4.740 -0.001 0.000 0.189 59 N C -0.278 174.912 175.510 -0.533 0.000 1.113 59 N CA 0.085 52.835 53.050 -0.500 0.000 0.858 59 N CB 0.266 38.209 38.487 -0.907 0.000 0.970 59 N HN 0.425 nan 8.380 nan 0.000 0.471 60 L N 1.749 122.782 121.223 -0.316 0.000 2.272 60 L HA 0.394 4.733 4.340 -0.001 0.000 0.289 60 L C -0.572 176.319 176.870 0.035 0.000 1.032 60 L CA -0.175 54.564 54.840 -0.168 0.000 0.810 60 L CB 0.604 42.437 42.059 -0.377 0.000 1.205 60 L HN -0.171 nan 8.230 nan 0.000 0.422 61 R N 4.152 124.752 120.500 0.166 0.000 2.725 61 R HA 0.473 4.812 4.340 -0.001 0.000 0.277 61 R C -1.388 175.041 176.300 0.216 0.000 0.987 61 R CA -1.053 55.164 56.100 0.196 0.000 0.901 61 R CB 1.909 32.267 30.300 0.097 0.000 1.207 61 R HN 0.639 nan 8.270 nan 0.000 0.463 62 L N 2.414 123.601 121.223 -0.059 0.000 2.397 62 L HA 0.292 4.631 4.340 -0.001 0.000 0.271 62 L C 0.716 177.468 176.870 -0.196 0.000 1.148 62 L CA 0.532 55.087 54.840 -0.476 0.000 0.825 62 L CB 0.432 42.009 42.059 -0.804 0.000 1.117 62 L HN 0.716 nan 8.230 nan 0.000 0.456 63 I N 1.416 121.888 120.570 -0.164 0.000 3.025 63 I HA 0.185 4.354 4.170 -0.001 0.000 0.236 63 I C 0.505 176.596 176.117 -0.044 0.000 1.063 63 I CA 0.854 62.138 61.300 -0.026 0.000 1.476 63 I CB 0.107 38.151 38.000 0.075 0.000 1.331 63 I HN 0.833 nan 8.210 nan 0.000 0.457 64 S N -0.527 115.155 115.700 -0.029 0.000 2.636 64 S HA 0.493 4.962 4.470 -0.001 0.000 0.266 64 S C -1.277 173.363 174.600 0.067 0.000 1.147 64 S CA -1.067 57.143 58.200 0.015 0.000 0.815 64 S CB 2.217 65.471 63.200 0.089 0.000 1.119 64 S HN 0.072 nan 8.310 nan 0.000 0.470 65 K N 0.006 120.462 120.400 0.094 0.000 2.350 65 K HA 0.878 5.197 4.320 -0.001 0.000 0.241 65 K C -1.431 175.310 176.600 0.236 0.000 0.994 65 K CA -0.774 55.563 56.287 0.084 0.000 0.839 65 K CB 1.638 34.126 32.500 -0.020 0.000 1.244 65 K HN 0.739 nan 8.250 nan 0.000 0.443 66 F N -0.936 119.098 119.950 0.140 0.000 2.719 66 F HA 0.372 4.898 4.527 -0.001 0.000 0.309 66 F C -1.208 174.700 175.800 0.180 0.000 1.138 66 F CA -1.099 56.990 58.000 0.148 0.000 0.943 66 F CB 1.251 40.351 39.000 0.166 0.000 1.304 66 F HN 0.535 nan 8.300 nan 0.000 0.445 67 D N -0.555 120.036 120.400 0.319 0.000 2.651 67 D HA 0.240 4.879 4.640 -0.001 0.000 0.280 67 D C -0.428 176.033 176.300 0.269 0.000 1.496 67 D CA 0.328 54.465 54.000 0.229 0.000 0.792 67 D CB 0.154 41.009 40.800 0.091 0.000 1.144 67 D HN 0.868 nan 8.370 nan 0.000 0.470 68 T N -3.907 110.859 114.554 0.353 0.000 2.883 68 T HA 0.445 4.794 4.350 -0.001 0.000 0.296 68 T C 1.032 175.904 174.700 0.286 0.000 1.117 68 T CA -0.515 61.746 62.100 0.269 0.000 1.006 68 T CB 1.572 70.569 68.868 0.215 0.000 1.191 68 T HN -0.248 nan 8.240 nan 0.000 0.508 69 V N 1.168 121.228 119.914 0.245 0.000 2.295 69 V HA -0.107 4.013 4.120 -0.001 0.000 0.246 69 V C 2.661 178.936 176.094 0.302 0.000 1.049 69 V CA 2.155 64.597 62.300 0.237 0.000 1.024 69 V CB -1.031 30.928 31.823 0.228 0.000 0.648 69 V HN 0.932 nan 8.190 nan 0.000 0.447 70 E N 0.311 120.680 120.200 0.282 0.000 2.085 70 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 70 E C 1.989 178.699 176.600 0.184 0.000 0.994 70 E CA 1.531 58.085 56.400 0.257 0.000 0.801 70 E CB -0.371 29.452 29.700 0.205 0.000 0.743 70 E HN 0.585 nan 8.360 nan 0.000 0.453 71 D N -0.458 120.034 120.400 0.155 0.000 2.219 71 D HA -0.124 4.516 4.640 -0.001 0.000 0.205 71 D C 1.704 177.921 176.300 -0.139 0.000 0.970 71 D CA 0.503 54.558 54.000 0.090 0.000 0.851 71 D CB -0.180 40.739 40.800 0.198 0.000 0.943 71 D HN 0.154 nan 8.370 nan 0.000 0.488 72 F N 0.340 120.032 119.950 -0.429 0.000 2.075 72 F HA -0.159 4.367 4.527 -0.001 0.000 0.297 72 F C 1.949 177.375 175.800 -0.622 0.000 1.113 72 F CA 1.369 58.740 58.000 -1.048 0.000 1.218 72 F CB -0.727 37.667 39.000 -1.009 0.000 0.984 72 F HN -0.083 nan 8.300 nan 0.000 0.472 73 W N 0.513 121.532 121.300 -0.470 0.000 2.363 73 W HA -0.070 4.590 4.660 -0.001 0.000 0.296 73 W C 2.654 179.016 176.519 -0.262 0.000 1.212 73 W CA 1.478 58.576 57.345 -0.413 0.000 1.260 73 W CB -0.875 28.513 29.460 -0.120 0.000 1.131 73 W HN 0.143 nan 8.180 nan 0.000 0.530 74 A N 0.027 122.863 122.820 0.027 0.000 1.940 74 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 74 A C 1.894 179.511 177.584 0.054 0.000 1.176 74 A CA 1.781 53.845 52.037 0.044 0.000 0.631 74 A CB -0.893 18.130 19.000 0.038 0.000 0.814 74 A HN 0.295 nan 8.150 nan 0.000 0.446 75 L N -1.990 119.180 121.223 -0.088 0.000 2.023 75 L HA -0.049 4.290 4.340 -0.001 0.000 0.205 75 L C 2.299 179.050 176.870 -0.198 0.000 1.073 75 L CA 2.288 57.099 54.840 -0.049 0.000 0.745 75 L CB -1.043 40.913 42.059 -0.173 0.000 0.900 75 L HN 0.476 nan 8.230 nan 0.000 0.435 76 Y N 0.853 120.825 120.300 -0.546 0.000 2.151 76 Y HA -0.303 4.247 4.550 -0.001 0.000 0.284 76 Y C 2.249 178.028 175.900 -0.202 0.000 1.166 76 Y CA 2.371 60.182 58.100 -0.481 0.000 1.163 76 Y CB -0.602 37.365 38.460 -0.821 0.000 0.974 76 Y HN 0.445 nan 8.280 nan 0.000 0.511 77 N N -1.374 117.293 118.700 -0.056 0.000 2.453 77 N HA -0.176 4.563 4.740 -0.001 0.000 0.183 77 N C 1.345 176.827 175.510 -0.047 0.000 1.041 77 N CA 0.872 53.903 53.050 -0.032 0.000 0.900 77 N CB -0.213 38.330 38.487 0.094 0.000 0.961 77 N HN 0.597 nan 8.380 nan 0.000 0.443 78 H N 0.244 119.241 119.070 -0.121 0.000 2.652 78 H HA 0.180 4.736 4.556 -0.001 0.000 0.274 78 H C 0.414 175.685 175.328 -0.095 0.000 1.021 78 H CA -0.320 55.673 56.048 -0.091 0.000 1.187 78 H CB 0.047 29.771 29.762 -0.062 0.000 1.505 78 H HN 0.172 nan 8.280 nan 0.000 0.530 79 I N -0.936 119.334 120.570 -0.500 0.000 2.707 79 I HA 0.351 4.521 4.170 -0.001 0.000 0.309 79 I C -0.240 175.766 176.117 -0.185 0.000 1.001 79 I CA -1.357 59.720 61.300 -0.372 0.000 1.129 79 I CB 1.885 39.662 38.000 -0.371 0.000 1.308 79 I HN -0.196 nan 8.210 nan 0.000 0.466 80 Q N 3.257 123.034 119.800 -0.039 0.000 2.364 80 Q HA 0.341 4.681 4.340 -0.001 0.000 0.267 80 Q C -0.545 175.521 176.000 0.110 0.000 0.999 80 Q CA -0.126 55.690 55.803 0.021 0.000 0.886 80 Q CB 1.387 30.144 28.738 0.033 0.000 1.243 80 Q HN 0.579 nan 8.270 nan 0.000 0.415 81 L N 1.231 122.495 121.223 0.068 0.000 2.426 81 L HA -0.021 4.318 4.340 -0.001 0.000 0.271 81 L C 1.677 178.670 176.870 0.204 0.000 1.169 81 L CA -0.090 54.832 54.840 0.138 0.000 0.836 81 L CB 0.364 42.483 42.059 0.099 0.000 1.112 81 L HN 0.704 nan 8.230 nan 0.000 0.465 82 S N 0.445 116.313 115.700 0.279 0.000 2.392 82 S HA -0.248 4.222 4.470 -0.001 0.000 0.232 82 S C 2.025 176.667 174.600 0.071 0.000 1.041 82 S CA 1.806 60.099 58.200 0.157 0.000 1.026 82 S CB -0.186 63.054 63.200 0.068 0.000 0.845 82 S HN 0.809 nan 8.310 nan 0.000 0.465 83 S N 1.429 117.183 115.700 0.090 0.000 2.420 83 S HA -0.087 4.383 4.470 -0.001 0.000 0.237 83 S C 1.448 176.072 174.600 0.040 0.000 1.023 83 S CA 0.955 59.190 58.200 0.059 0.000 0.991 83 S CB -0.333 62.907 63.200 0.065 0.000 0.792 83 S HN 0.458 nan 8.310 nan 0.000 0.488 84 N N 0.533 119.258 118.700 0.042 0.000 2.280 84 N HA 0.231 4.970 4.740 -0.001 0.000 0.192 84 N C -0.054 175.465 175.510 0.014 0.000 1.109 84 N CA 0.021 53.086 53.050 0.025 0.000 0.855 84 N CB 0.145 38.646 38.487 0.023 0.000 0.974 84 N HN 0.418 nan 8.380 nan 0.000 0.482 85 L N 0.966 122.194 121.223 0.008 0.000 2.464 85 L HA 0.235 4.574 4.340 -0.001 0.000 0.264 85 L C 0.873 177.749 176.870 0.009 0.000 1.199 85 L CA -0.194 54.647 54.840 0.002 0.000 0.818 85 L CB 0.476 42.514 42.059 -0.036 0.000 1.102 85 L HN -0.129 nan 8.230 nan 0.000 0.473 86 M N 2.107 121.722 119.600 0.025 0.000 2.228 86 M HA 0.194 4.673 4.480 -0.001 0.000 0.351 86 M C -2.116 174.189 176.300 0.008 0.000 1.233 86 M CA -1.489 53.822 55.300 0.018 0.000 1.129 86 M CB 0.241 32.856 32.600 0.025 0.000 1.604 86 M HN 0.228 nan 8.290 nan 0.000 0.457 87 P HA 0.025 nan 4.420 nan 0.000 0.264 87 P C 0.633 177.941 177.300 0.014 0.000 1.183 87 P CA 0.931 64.037 63.100 0.009 0.000 0.763 87 P CB 0.509 32.218 31.700 0.015 0.000 0.807 88 G N 0.945 109.757 108.800 0.020 0.000 2.218 88 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 88 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 88 G C 0.229 175.173 174.900 0.073 0.000 0.994 88 G CA -0.236 44.897 45.100 0.055 0.000 0.637 88 G HN 0.643 nan 8.290 nan 0.000 0.505 89 C N 1.661 120.943 119.300 -0.030 0.000 2.362 89 C HA 0.823 5.282 4.460 -0.001 0.000 0.363 89 C C -0.095 174.780 174.990 -0.192 0.000 1.220 89 C CA -0.634 58.278 59.018 -0.177 0.000 2.379 89 C CB 1.215 28.778 27.740 -0.295 0.000 2.351 89 C HN 0.512 nan 8.230 nan 0.000 0.582 90 D N -1.096 119.117 120.400 -0.312 0.000 2.552 90 D HA 0.422 5.062 4.640 -0.001 0.000 0.239 90 D C -1.429 174.758 176.300 -0.189 0.000 1.139 90 D CA -0.178 53.694 54.000 -0.213 0.000 0.914 90 D CB 1.324 42.055 40.800 -0.115 0.000 1.461 90 D HN 0.586 nan 8.370 nan 0.000 0.462 91 Y N -0.133 120.132 120.300 -0.057 0.000 2.462 91 Y HA 0.455 5.004 4.550 -0.001 0.000 0.346 91 Y C -0.235 175.773 175.900 0.180 0.000 0.976 91 Y CA -0.589 57.588 58.100 0.129 0.000 1.044 91 Y CB 2.282 40.791 38.460 0.083 0.000 1.230 91 Y HN 0.135 nan 8.280 nan 0.000 0.455 92 S N 3.614 119.659 115.700 0.575 0.000 2.575 92 S HA 0.445 4.914 4.470 -0.001 0.000 0.278 92 S C -1.790 173.250 174.600 0.732 0.000 1.139 92 S CA -0.593 57.946 58.200 0.565 0.000 0.954 92 S CB 1.772 65.135 63.200 0.272 0.000 1.054 92 S HN 0.490 nan 8.310 nan 0.000 0.483 93 L N 3.994 125.629 121.223 0.688 0.000 2.316 93 L HA 0.761 5.101 4.340 -0.001 0.000 0.280 93 L C -1.890 175.298 176.870 0.530 0.000 1.006 93 L CA -0.090 55.095 54.840 0.574 0.000 0.836 93 L CB 0.264 42.492 42.059 0.282 0.000 1.221 93 L HN 0.558 nan 8.230 nan 0.000 0.418 94 F N 2.666 122.895 119.950 0.464 0.000 2.593 94 F HA 0.530 5.056 4.527 -0.001 0.000 0.320 94 F C 0.206 176.175 175.800 0.282 0.000 1.060 94 F CA -0.927 57.293 58.000 0.367 0.000 0.940 94 F CB 1.733 40.817 39.000 0.139 0.000 1.268 94 F HN 0.257 nan 8.300 nan 0.000 0.475 95 K N 0.979 121.421 120.400 0.069 0.000 2.448 95 K HA 0.017 4.337 4.320 -0.001 0.000 0.278 95 K C -0.644 175.898 176.600 -0.097 0.000 1.009 95 K CA -0.078 55.945 56.287 -0.440 0.000 0.995 95 K CB 0.212 32.402 32.500 -0.515 0.000 0.917 95 K HN 0.505 nan 8.250 nan 0.000 0.481 96 D N 1.136 121.428 120.400 -0.181 0.000 2.531 96 D HA -0.002 4.638 4.640 -0.001 0.000 0.239 96 D C 1.054 177.355 176.300 0.001 0.000 1.144 96 D CA 1.988 55.964 54.000 -0.039 0.000 0.869 96 D CB 0.296 41.034 40.800 -0.103 0.000 1.160 96 D HN 0.667 nan 8.370 nan 0.000 0.484 97 G N 3.054 111.905 108.800 0.085 0.000 2.232 97 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.226 97 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.226 97 G C 0.429 175.384 174.900 0.091 0.000 0.996 97 G CA 0.062 45.206 45.100 0.074 0.000 0.626 97 G HN 0.551 nan 8.290 nan 0.000 0.509 98 I N 2.255 122.898 120.570 0.122 0.000 2.354 98 I HA 0.320 4.490 4.170 -0.001 0.000 0.286 98 I C 0.194 176.301 176.117 -0.016 0.000 1.007 98 I CA -0.657 60.707 61.300 0.108 0.000 1.167 98 I CB 1.296 39.427 38.000 0.218 0.000 1.320 98 I HN 0.097 nan 8.210 nan 0.000 0.458 99 E N 8.022 128.124 120.200 -0.162 0.000 2.373 99 E HA 0.117 4.466 4.350 -0.001 0.000 0.267 99 E C -1.950 174.142 176.600 -0.847 0.000 1.032 99 E CA -1.543 54.549 56.400 -0.514 0.000 0.889 99 E CB 0.608 30.099 29.700 -0.348 0.000 0.984 99 E HN 0.350 nan 8.360 nan 0.000 0.425 100 P HA -0.012 nan 4.420 nan 0.000 0.225 100 P C -0.811 175.931 177.300 -0.929 0.000 1.768 100 P CA 0.457 62.515 63.100 -1.737 0.000 0.943 100 P CB -0.479 30.210 31.700 -1.686 0.000 1.936 101 M N -3.163 116.119 119.600 -0.530 0.000 2.575 101 M HA 0.449 4.928 4.480 -0.001 0.000 0.284 101 M C 0.289 176.584 176.300 -0.008 0.000 1.253 101 M CA -1.020 54.120 55.300 -0.267 0.000 0.861 101 M CB 1.244 33.770 32.600 -0.124 0.000 1.733 101 M HN -0.282 nan 8.290 nan 0.000 0.462 102 W N 0.773 122.025 121.300 -0.079 0.000 2.338 102 W HA -0.101 4.558 4.660 -0.001 0.000 0.304 102 W C 1.412 177.883 176.519 -0.080 0.000 1.212 102 W CA 1.782 59.017 57.345 -0.184 0.000 1.264 102 W CB -1.143 28.142 29.460 -0.292 0.000 1.142 102 W HN 0.836 nan 8.180 nan 0.000 0.512 103 E N 0.131 120.430 120.200 0.165 0.000 2.267 103 E HA -0.143 4.206 4.350 -0.001 0.000 0.197 103 E C 0.879 177.526 176.600 0.077 0.000 0.998 103 E CA 0.747 57.209 56.400 0.103 0.000 0.830 103 E CB -0.383 29.361 29.700 0.073 0.000 0.751 103 E HN 0.079 nan 8.360 nan 0.000 0.491 104 D N 0.770 121.212 120.400 0.070 0.000 2.449 104 D HA -0.118 4.522 4.640 -0.001 0.000 0.236 104 D C 0.999 177.350 176.300 0.086 0.000 1.149 104 D CA 0.264 54.301 54.000 0.060 0.000 0.878 104 D CB 0.739 41.564 40.800 0.041 0.000 1.198 104 D HN 0.141 nan 8.370 nan 0.000 0.446 105 E N 2.068 122.310 120.200 0.071 0.000 2.130 105 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 105 E C 0.827 177.482 176.600 0.092 0.000 0.998 105 E CA 1.040 57.482 56.400 0.070 0.000 0.806 105 E CB 0.261 29.995 29.700 0.056 0.000 0.738 105 E HN 0.274 nan 8.360 nan 0.000 0.459 106 K N 0.109 120.578 120.400 0.114 0.000 2.444 106 K HA 0.072 4.392 4.320 -0.001 0.000 0.193 106 K C 0.793 177.522 176.600 0.214 0.000 1.024 106 K CA 0.161 56.536 56.287 0.146 0.000 1.077 106 K CB 0.329 32.917 32.500 0.147 0.000 0.833 106 K HN 0.168 nan 8.250 nan 0.000 0.517 107 N N 0.573 119.413 118.700 0.234 0.000 2.382 107 N HA -0.050 4.689 4.740 -0.001 0.000 0.200 107 N C 1.464 177.140 175.510 0.277 0.000 1.122 107 N CA 0.367 53.620 53.050 0.338 0.000 0.870 107 N CB 0.286 39.034 38.487 0.434 0.000 1.176 107 N HN 0.170 nan 8.380 nan 0.000 0.474 108 K N 1.666 122.172 120.400 0.176 0.000 2.160 108 K HA -0.060 4.260 4.320 -0.001 0.000 0.206 108 K C 1.330 177.976 176.600 0.078 0.000 1.047 108 K CA 1.459 57.815 56.287 0.115 0.000 0.930 108 K CB -0.094 32.451 32.500 0.076 0.000 0.720 108 K HN 0.004 nan 8.250 nan 0.000 0.450 109 R N 0.520 121.069 120.500 0.081 0.000 2.427 109 R HA 0.223 4.562 4.340 -0.001 0.000 0.262 109 R C 0.650 176.975 176.300 0.041 0.000 0.943 109 R CA 0.171 56.296 56.100 0.041 0.000 1.081 109 R CB 0.936 31.260 30.300 0.040 0.000 1.166 109 R HN 0.392 nan 8.270 nan 0.000 0.534 110 G N -0.579 108.268 108.800 0.077 0.000 2.857 110 G HA2 0.652 4.612 3.960 -0.001 0.000 0.217 110 G HA3 0.652 4.612 3.960 -0.001 0.000 0.217 110 G C -0.294 174.396 174.900 -0.350 0.000 1.357 110 G CA -0.103 45.009 45.100 0.020 0.000 1.033 110 G HN 0.227 nan 8.290 nan 0.000 0.571 111 G N -1.510 106.938 108.800 -0.586 0.000 2.634 111 G HA2 0.643 4.602 3.960 -0.001 0.000 0.309 111 G HA3 0.643 4.602 3.960 -0.001 0.000 0.309 111 G C -1.451 172.736 174.900 -1.188 0.000 1.299 111 G CA -0.695 43.555 45.100 -1.416 0.000 0.798 111 G HN 0.956 nan 8.290 nan 0.000 0.490 112 R N -1.658 118.032 120.500 -1.350 0.000 2.698 112 R HA 0.554 4.894 4.340 -0.001 0.000 0.275 112 R C -1.932 174.094 176.300 -0.457 0.000 1.001 112 R CA -1.049 54.675 56.100 -0.626 0.000 0.896 112 R CB 1.698 31.709 30.300 -0.483 0.000 1.218 112 R HN 0.465 nan 8.270 nan 0.000 0.462 113 W N 3.036 124.411 121.300 0.124 0.000 2.332 113 W HA 0.359 5.019 4.660 -0.001 0.000 0.306 113 W C -0.525 176.120 176.519 0.210 0.000 1.149 113 W CA -0.691 56.797 57.345 0.237 0.000 1.271 113 W CB 1.456 31.092 29.460 0.292 0.000 1.243 113 W HN 0.365 nan 8.180 nan 0.000 0.459 114 L N 6.248 127.698 121.223 0.378 0.000 2.295 114 L HA 0.526 4.865 4.340 -0.001 0.000 0.285 114 L C -0.686 176.362 176.870 0.297 0.000 1.035 114 L CA -0.488 54.530 54.840 0.297 0.000 0.806 114 L CB 0.463 42.622 42.059 0.167 0.000 1.214 114 L HN 0.187 nan 8.230 nan 0.000 0.426 115 I N 4.232 124.975 120.570 0.288 0.000 2.355 115 I HA 0.298 4.468 4.170 -0.001 0.000 0.288 115 I C 0.020 176.259 176.117 0.203 0.000 0.999 115 I CA -0.336 61.098 61.300 0.223 0.000 1.163 115 I CB 1.241 39.371 38.000 0.215 0.000 1.316 115 I HN 0.668 nan 8.210 nan 0.000 0.454 116 T N 5.711 120.364 114.554 0.165 0.000 2.770 116 T HA 0.695 5.044 4.350 -0.001 0.000 0.297 116 T C -0.213 174.571 174.700 0.140 0.000 0.997 116 T CA -0.672 61.514 62.100 0.142 0.000 0.949 116 T CB 0.822 69.757 68.868 0.111 0.000 0.941 116 T HN 0.299 nan 8.240 nan 0.000 0.457 117 L N 3.729 125.038 121.223 0.144 0.000 2.343 117 L HA 0.506 4.846 4.340 -0.001 0.000 0.275 117 L C 0.665 177.588 176.870 0.089 0.000 1.056 117 L CA -1.197 53.722 54.840 0.131 0.000 0.804 117 L CB 0.878 43.024 42.059 0.144 0.000 1.203 117 L HN 0.768 nan 8.230 nan 0.000 0.440 118 N N 0.672 119.416 118.700 0.072 0.000 2.413 118 N HA 0.187 4.926 4.740 -0.001 0.000 0.266 118 N C 0.239 175.774 175.510 0.042 0.000 1.238 118 N CA -0.707 52.375 53.050 0.052 0.000 0.972 118 N CB 0.706 39.220 38.487 0.045 0.000 1.210 118 N HN 0.381 nan 8.380 nan 0.000 0.547 119 K N -0.730 119.690 120.400 0.033 0.000 2.152 119 K HA -0.172 4.147 4.320 -0.001 0.000 0.206 119 K C 1.357 177.968 176.600 0.020 0.000 1.048 119 K CA 1.482 57.785 56.287 0.027 0.000 0.933 119 K CB -0.122 32.392 32.500 0.023 0.000 0.721 119 K HN 0.511 nan 8.250 nan 0.000 0.447 120 Q N 0.644 120.454 119.800 0.017 0.000 2.230 120 Q HA -0.079 4.261 4.340 -0.001 0.000 0.202 120 Q C 1.527 177.526 176.000 -0.002 0.000 0.963 120 Q CA 1.049 56.857 55.803 0.008 0.000 0.866 120 Q CB 0.098 28.841 28.738 0.008 0.000 0.931 120 Q HN 0.313 nan 8.270 nan 0.000 0.452 121 Q N -0.287 119.513 119.800 0.000 0.000 2.436 121 Q HA -0.093 4.247 4.340 -0.001 0.000 0.209 121 Q C 1.702 177.685 176.000 -0.028 0.000 0.965 121 Q CA 0.465 56.251 55.803 -0.028 0.000 0.910 121 Q CB 0.048 28.781 28.738 -0.009 0.000 0.980 121 Q HN 0.133 nan 8.270 nan 0.000 0.491 122 R N 1.509 122.009 120.500 0.001 0.000 2.091 122 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 122 R C 1.998 178.299 176.300 0.002 0.000 1.136 122 R CA 1.844 57.951 56.100 0.011 0.000 0.959 122 R CB -0.155 30.156 30.300 0.018 0.000 0.856 122 R HN 0.160 nan 8.270 nan 0.000 0.437 123 R N -0.389 120.107 120.500 -0.006 0.000 2.066 123 R HA -0.022 4.318 4.340 -0.001 0.000 0.224 123 R C 2.044 178.327 176.300 -0.028 0.000 1.122 123 R CA 1.641 57.737 56.100 -0.008 0.000 0.974 123 R CB -0.270 30.027 30.300 -0.004 0.000 0.871 123 R HN 0.421 nan 8.270 nan 0.000 0.435 124 S N -0.465 115.204 115.700 -0.053 0.000 2.425 124 S HA 0.002 4.471 4.470 -0.001 0.000 0.225 124 S C 0.846 175.339 174.600 -0.178 0.000 1.024 124 S CA 0.945 59.093 58.200 -0.086 0.000 0.951 124 S CB 0.275 63.430 63.200 -0.075 0.000 0.796 124 S HN 0.377 nan 8.310 nan 0.000 0.498 125 D N 0.073 120.310 120.400 -0.271 0.000 2.415 125 D HA 0.244 4.884 4.640 -0.001 0.000 0.269 125 D C 1.596 177.618 176.300 -0.464 0.000 1.099 125 D CA -0.014 53.617 54.000 -0.615 0.000 0.865 125 D CB -0.426 39.681 40.800 -1.155 0.000 1.359 125 D HN 0.254 nan 8.370 nan 0.000 0.506 126 L N 2.122 123.258 121.223 -0.146 0.000 1.963 126 L HA -0.221 4.118 4.340 -0.001 0.000 0.220 126 L C 1.354 178.341 176.870 0.195 0.000 1.076 126 L CA 2.141 57.023 54.840 0.069 0.000 0.772 126 L CB -0.533 41.574 42.059 0.079 0.000 0.892 126 L HN -0.153 nan 8.230 nan 0.000 0.435 127 D N -1.009 119.489 120.400 0.163 0.000 2.117 127 D HA -0.207 4.432 4.640 -0.001 0.000 0.197 127 D C 2.319 178.795 176.300 0.293 0.000 0.987 127 D CA 1.428 55.588 54.000 0.266 0.000 0.829 127 D CB -0.224 40.697 40.800 0.202 0.000 0.961 127 D HN 0.401 nan 8.370 nan 0.000 0.460 128 R N -0.239 120.366 120.500 0.174 0.000 2.075 128 R HA -0.047 4.292 4.340 -0.001 0.000 0.232 128 R C 2.435 178.943 176.300 0.347 0.000 1.126 128 R CA 0.783 56.998 56.100 0.191 0.000 0.963 128 R CB -0.296 30.051 30.300 0.079 0.000 0.858 128 R HN 0.194 nan 8.270 nan 0.000 0.435 129 F N -0.775 119.285 119.950 0.182 0.000 2.146 129 F HA -0.265 4.261 4.527 -0.001 0.000 0.298 129 F C 2.396 178.370 175.800 0.290 0.000 1.096 129 F CA 0.315 58.429 58.000 0.190 0.000 1.275 129 F CB -0.348 38.764 39.000 0.186 0.000 1.008 129 F HN 0.310 nan 8.300 nan 0.000 0.480 130 W N 1.182 122.691 121.300 0.348 0.000 2.358 130 W HA -0.254 4.405 4.660 -0.001 0.000 0.303 130 W C 2.174 178.809 176.519 0.193 0.000 1.208 130 W CA 0.867 58.376 57.345 0.273 0.000 1.274 130 W CB -0.303 29.324 29.460 0.279 0.000 1.138 130 W HN 0.049 nan 8.180 nan 0.000 0.515 131 L N 1.873 123.181 121.223 0.142 0.000 2.046 131 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 131 L C 2.317 179.095 176.870 -0.153 0.000 1.077 131 L CA 2.665 57.440 54.840 -0.109 0.000 0.747 131 L CB -1.298 40.771 42.059 0.017 0.000 0.896 131 L HN -0.066 nan 8.230 nan 0.000 0.432 132 E N -0.941 119.261 120.200 0.004 0.000 2.110 132 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 132 E C 1.968 178.529 176.600 -0.064 0.000 0.988 132 E CA 1.860 58.252 56.400 -0.014 0.000 0.804 132 E CB -0.367 29.375 29.700 0.070 0.000 0.745 132 E HN 0.538 nan 8.360 nan 0.000 0.458 133 T N 0.884 115.421 114.554 -0.028 0.000 2.708 133 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 133 T C 1.838 176.317 174.700 -0.368 0.000 1.037 133 T CA 1.406 63.474 62.100 -0.053 0.000 1.146 133 T CB -0.297 68.594 68.868 0.037 0.000 0.865 133 T HN 0.133 nan 8.240 nan 0.000 0.435 134 L N 0.523 121.378 121.223 -0.613 0.000 2.012 134 L HA -0.083 4.257 4.340 -0.001 0.000 0.210 134 L C 2.515 178.963 176.870 -0.703 0.000 1.073 134 L CA 1.270 55.672 54.840 -0.730 0.000 0.748 134 L CB -0.683 40.938 42.059 -0.730 0.000 0.891 134 L HN 0.261 nan 8.230 nan 0.000 0.431 135 L N -1.400 119.486 121.223 -0.561 0.000 2.141 135 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 135 L C 2.680 179.313 176.870 -0.396 0.000 1.094 135 L CA 0.796 55.336 54.840 -0.500 0.000 0.763 135 L CB -0.650 41.218 42.059 -0.318 0.000 0.908 135 L HN 0.407 nan 8.230 nan 0.000 0.437 136 C N -0.198 118.908 119.300 -0.323 0.000 2.440 136 C HA -0.105 4.354 4.460 -0.001 0.000 0.278 136 C C 2.734 177.547 174.990 -0.296 0.000 1.295 136 C CA 0.421 59.252 59.018 -0.313 0.000 1.738 136 C CB -0.641 26.977 27.740 -0.204 0.000 1.987 136 C HN 0.412 nan 8.230 nan 0.000 0.492 137 L N 1.247 122.259 121.223 -0.351 0.000 1.973 137 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 137 L C 2.496 179.039 176.870 -0.544 0.000 1.073 137 L CA 1.890 56.465 54.840 -0.441 0.000 0.746 137 L CB -0.834 40.720 42.059 -0.843 0.000 0.891 137 L HN 0.406 nan 8.230 nan 0.000 0.433 138 I N -2.139 117.937 120.570 -0.823 0.000 2.614 138 I HA -0.051 4.118 4.170 -0.001 0.000 0.258 138 I C 1.921 177.908 176.117 -0.216 0.000 1.189 138 I CA 1.461 62.413 61.300 -0.580 0.000 1.462 138 I CB -0.723 36.838 38.000 -0.732 0.000 1.092 138 I HN 0.157 nan 8.210 nan 0.000 0.442 139 G N 0.411 109.061 108.800 -0.250 0.000 3.042 139 G HA2 0.046 4.005 3.960 -0.001 0.000 0.212 139 G HA3 0.046 4.005 3.960 -0.001 0.000 0.212 139 G C 0.393 175.242 174.900 -0.086 0.000 1.166 139 G CA -0.133 44.876 45.100 -0.152 0.000 0.767 139 G HN 0.472 nan 8.290 nan 0.000 0.546 140 E N 0.176 120.357 120.200 -0.033 0.000 2.269 140 E HA -0.174 4.176 4.350 -0.001 0.000 0.223 140 E C 1.137 177.701 176.600 -0.059 0.000 1.244 140 E CA 0.808 57.233 56.400 0.042 0.000 0.713 140 E CB -2.100 27.646 29.700 0.077 0.000 1.178 140 E HN 0.418 nan 8.360 nan 0.000 0.370 141 S N -1.251 114.297 115.700 -0.253 0.000 2.603 141 S HA 0.012 4.481 4.470 -0.001 0.000 0.229 141 S C 0.995 175.308 174.600 -0.478 0.000 0.972 141 S CA 0.239 58.195 58.200 -0.406 0.000 0.935 141 S CB -0.152 62.718 63.200 -0.550 0.000 0.769 141 S HN 0.321 nan 8.310 nan 0.000 0.536 142 F N 1.589 121.591 119.950 0.087 0.000 2.660 142 F HA 0.185 4.712 4.527 -0.001 0.000 0.302 142 F C 0.961 176.866 175.800 0.174 0.000 1.103 142 F CA -0.593 57.510 58.000 0.172 0.000 1.340 142 F CB -0.304 38.801 39.000 0.176 0.000 1.048 142 F HN -0.066 nan 8.300 nan 0.000 0.551 143 D N 0.441 120.937 120.400 0.160 0.000 3.910 143 D HA -0.335 4.305 4.640 -0.001 0.000 0.153 143 D C 1.047 177.334 176.300 -0.022 0.000 0.802 143 D CA 1.979 56.014 54.000 0.058 0.000 1.009 143 D CB -0.808 40.015 40.800 0.039 0.000 0.453 143 D HN 0.156 nan 8.370 nan 0.000 0.422 144 D N -0.407 119.872 120.400 -0.202 0.000 2.384 144 D HA -0.114 4.526 4.640 -0.001 0.000 0.222 144 D C 1.080 177.037 176.300 -0.572 0.000 0.976 144 D CA 0.827 54.562 54.000 -0.440 0.000 0.915 144 D CB -0.187 40.225 40.800 -0.647 0.000 0.896 144 D HN 0.496 nan 8.370 nan 0.000 0.523 145 Y N -0.483 119.806 120.300 -0.018 0.000 2.696 145 Y HA 0.213 4.762 4.550 -0.001 0.000 0.260 145 Y C 1.988 177.929 175.900 0.069 0.000 1.165 145 Y CA -0.318 57.783 58.100 0.003 0.000 1.189 145 Y CB 0.346 38.792 38.460 -0.023 0.000 1.180 145 Y HN -0.206 nan 8.280 nan 0.000 0.538 146 S N 0.121 115.933 115.700 0.185 0.000 2.400 146 S HA -0.191 4.278 4.470 -0.001 0.000 0.232 146 S C 1.480 176.163 174.600 0.138 0.000 1.025 146 S CA 1.567 59.889 58.200 0.203 0.000 0.993 146 S CB -0.119 63.176 63.200 0.159 0.000 0.808 146 S HN 0.529 nan 8.310 nan 0.000 0.478 147 D N 1.142 121.594 120.400 0.087 0.000 2.263 147 D HA -0.072 4.567 4.640 -0.001 0.000 0.208 147 D C 0.997 177.341 176.300 0.073 0.000 0.971 147 D CA 0.928 54.965 54.000 0.061 0.000 0.867 147 D CB -0.312 40.508 40.800 0.033 0.000 0.929 147 D HN 0.370 nan 8.370 nan 0.000 0.492 148 D N -0.453 120.003 120.400 0.093 0.000 2.347 148 D HA -0.011 4.628 4.640 -0.001 0.000 0.213 148 D C 0.216 176.565 176.300 0.081 0.000 0.985 148 D CA 0.124 54.175 54.000 0.084 0.000 0.879 148 D CB 0.635 41.482 40.800 0.080 0.000 0.919 148 D HN -0.048 nan 8.370 nan 0.000 0.526 149 V N 0.671 120.631 119.914 0.078 0.000 2.555 149 V HA 0.005 4.125 4.120 -0.001 0.000 0.286 149 V C 0.992 177.149 176.094 0.105 0.000 1.044 149 V CA -0.296 62.046 62.300 0.069 0.000 1.026 149 V CB 1.508 33.385 31.823 0.090 0.000 0.981 149 V HN 0.325 nan 8.190 nan 0.000 0.480 150 C N 2.976 122.340 119.300 0.106 0.000 2.487 150 C HA 0.676 5.135 4.460 -0.001 0.000 0.311 150 C C 1.227 176.091 174.990 -0.209 0.000 1.367 150 C CA 0.485 59.563 59.018 0.101 0.000 1.865 150 C CB -0.293 27.645 27.740 0.331 0.000 2.277 150 C HN 1.120 nan 8.230 nan 0.000 0.521 151 G N -0.499 107.994 108.800 -0.513 0.000 2.323 151 G HA2 0.573 4.533 3.960 -0.001 0.000 0.291 151 G HA3 0.573 4.533 3.960 -0.001 0.000 0.291 151 G C -2.173 172.293 174.900 -0.722 0.000 1.278 151 G CA 0.307 44.827 45.100 -0.967 0.000 0.860 151 G HN 0.744 nan 8.290 nan 0.000 0.504 152 A N -1.458 121.049 122.820 -0.521 0.000 2.556 152 A HA 0.906 5.226 4.320 -0.001 0.000 0.294 152 A C -1.320 176.460 177.584 0.327 0.000 1.091 152 A CA -0.530 51.511 52.037 0.006 0.000 0.704 152 A CB 2.041 21.106 19.000 0.109 0.000 1.300 152 A HN 1.774 nan 8.150 nan 0.000 0.406 153 V N 0.743 120.889 119.914 0.386 0.000 2.638 153 V HA 0.640 4.759 4.120 -0.001 0.000 0.306 153 V C -0.715 175.480 176.094 0.167 0.000 1.052 153 V CA -0.667 61.803 62.300 0.284 0.000 0.885 153 V CB 1.566 33.476 31.823 0.145 0.000 0.999 153 V HN 1.063 nan 8.190 nan 0.000 0.424 154 V N 4.827 124.614 119.914 -0.212 0.000 2.448 154 V HA 0.582 4.701 4.120 -0.001 0.000 0.295 154 V C -0.424 175.571 176.094 -0.165 0.000 1.025 154 V CA -0.345 61.769 62.300 -0.310 0.000 0.859 154 V CB 1.744 33.014 31.823 -0.923 0.000 0.988 154 V HN 1.014 nan 8.190 nan 0.000 0.431 155 N N 4.909 123.581 118.700 -0.047 0.000 2.444 155 N HA 0.507 5.246 4.740 -0.001 0.000 0.262 155 N C -0.995 174.500 175.510 -0.025 0.000 0.974 155 N CA -0.583 52.448 53.050 -0.031 0.000 0.933 155 N CB 2.034 40.535 38.487 0.022 0.000 1.137 155 N HN 0.512 nan 8.380 nan 0.000 0.498 156 V N 3.582 123.467 119.914 -0.049 0.000 2.389 156 V HA 0.372 4.491 4.120 -0.001 0.000 0.264 156 V C 0.206 176.299 176.094 -0.001 0.000 1.049 156 V CA -0.220 62.064 62.300 -0.026 0.000 0.932 156 V CB -0.167 31.628 31.823 -0.046 0.000 1.011 156 V HN 0.631 nan 8.190 nan 0.000 0.475 157 R N 3.208 123.717 120.500 0.016 0.000 2.673 157 R HA 0.591 4.930 4.340 -0.001 0.000 0.281 157 R C 0.791 177.107 176.300 0.027 0.000 0.991 157 R CA -0.313 55.802 56.100 0.025 0.000 0.896 157 R CB 2.009 32.329 30.300 0.033 0.000 1.201 157 R HN 0.597 nan 8.270 nan 0.000 0.457 158 A N 1.857 124.692 122.820 0.025 0.000 1.972 158 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 158 A C 1.435 179.035 177.584 0.026 0.000 1.169 158 A CA 1.300 53.351 52.037 0.024 0.000 0.635 158 A CB -0.076 18.937 19.000 0.022 0.000 0.810 158 A HN 0.424 nan 8.150 nan 0.000 0.446 159 K N -0.808 119.610 120.400 0.029 0.000 2.366 159 K HA 0.145 4.464 4.320 -0.001 0.000 0.198 159 K C 0.533 177.154 176.600 0.036 0.000 1.044 159 K CA 0.907 57.212 56.287 0.031 0.000 0.973 159 K CB -0.123 32.395 32.500 0.031 0.000 0.767 159 K HN 0.624 nan 8.250 nan 0.000 0.475 160 G N 1.896 110.719 108.800 0.040 0.000 2.196 160 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.215 160 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.215 160 G C -1.484 173.450 174.900 0.057 0.000 1.640 160 G CA -0.938 44.191 45.100 0.049 0.000 0.946 160 G HN -0.119 nan 8.290 nan 0.000 0.710 161 D N 1.003 121.441 120.400 0.062 0.000 2.368 161 D HA 0.445 5.084 4.640 -0.001 0.000 0.240 161 D C 0.396 176.758 176.300 0.102 0.000 1.169 161 D CA 0.491 54.533 54.000 0.070 0.000 0.906 161 D CB 1.406 42.246 40.800 0.067 0.000 1.187 161 D HN 0.397 nan 8.370 nan 0.000 0.435 162 K N 0.614 121.079 120.400 0.109 0.000 2.464 162 K HA 0.605 4.924 4.320 -0.001 0.000 0.253 162 K C -0.749 175.964 176.600 0.188 0.000 0.933 162 K CA -0.626 55.754 56.287 0.155 0.000 0.801 162 K CB 2.176 34.763 32.500 0.144 0.000 1.271 162 K HN 0.286 nan 8.250 nan 0.000 0.430 163 I N 1.469 122.202 120.570 0.272 0.000 2.647 163 I HA 0.683 4.852 4.170 -0.001 0.000 0.295 163 I C -1.034 175.339 176.117 0.427 0.000 1.078 163 I CA -0.852 60.668 61.300 0.366 0.000 1.048 163 I CB 2.194 40.480 38.000 0.476 0.000 1.239 163 I HN 0.712 nan 8.210 nan 0.000 0.421 164 A N 6.168 129.276 122.820 0.481 0.000 2.574 164 A HA 0.777 5.096 4.320 -0.001 0.000 0.297 164 A C -1.337 176.538 177.584 0.485 0.000 1.062 164 A CA -0.416 51.924 52.037 0.505 0.000 0.686 164 A CB 1.478 20.788 19.000 0.516 0.000 1.285 164 A HN 0.617 nan 8.150 nan 0.000 0.403 165 I N 1.566 122.355 120.570 0.366 0.000 2.354 165 I HA 0.333 4.503 4.170 -0.001 0.000 0.292 165 I C -1.054 175.321 176.117 0.430 0.000 0.989 165 I CA -0.339 61.083 61.300 0.204 0.000 1.188 165 I CB 1.255 39.127 38.000 -0.214 0.000 1.342 165 I HN 0.661 nan 8.210 nan 0.000 0.457 166 W N 5.226 126.568 121.300 0.071 0.000 2.390 166 W HA 0.464 5.123 4.660 -0.001 0.000 0.312 166 W C 0.498 177.090 176.519 0.121 0.000 1.123 166 W CA -0.711 56.736 57.345 0.170 0.000 1.202 166 W CB 1.497 31.160 29.460 0.339 0.000 1.251 166 W HN 0.368 nan 8.180 nan 0.000 0.511 167 T N -1.615 113.129 114.554 0.317 0.000 2.930 167 T HA 0.290 4.640 4.350 -0.001 0.000 0.290 167 T C 0.609 175.445 174.700 0.228 0.000 1.052 167 T CA -0.483 61.752 62.100 0.225 0.000 1.017 167 T CB 1.948 70.910 68.868 0.156 0.000 1.137 167 T HN 0.310 nan 8.240 nan 0.000 0.511 168 T N -0.284 114.377 114.554 0.179 0.000 3.023 168 T HA 0.103 4.453 4.350 -0.001 0.000 0.266 168 T C 0.155 174.929 174.700 0.124 0.000 1.093 168 T CA 0.964 63.163 62.100 0.166 0.000 1.129 168 T CB -0.384 68.566 68.868 0.136 0.000 0.899 168 T HN 0.742 nan 8.240 nan 0.000 0.491 169 E N -0.073 120.188 120.200 0.101 0.000 2.317 169 E HA 0.270 4.620 4.350 -0.001 0.000 0.270 169 E C 0.823 177.472 176.600 0.082 0.000 0.899 169 E CA -0.550 55.896 56.400 0.076 0.000 0.814 169 E CB 0.111 29.844 29.700 0.056 0.000 1.296 169 E HN 0.206 nan 8.360 nan 0.000 0.404 170 C N 3.469 122.832 119.300 0.106 0.000 2.437 170 C HA 0.140 4.599 4.460 -0.001 0.000 0.283 170 C C 1.356 176.445 174.990 0.165 0.000 1.424 170 C CA 0.028 59.158 59.018 0.187 0.000 1.782 170 C CB -0.199 27.633 27.740 0.154 0.000 1.833 170 C HN 0.628 nan 8.230 nan 0.000 0.532 171 E N 1.279 121.534 120.200 0.093 0.000 2.442 171 E HA 0.047 4.396 4.350 -0.001 0.000 0.195 171 E C -0.131 176.510 176.600 0.068 0.000 1.030 171 E CA 0.296 56.750 56.400 0.090 0.000 0.869 171 E CB -0.444 29.285 29.700 0.048 0.000 0.857 171 E HN 0.677 nan 8.360 nan 0.000 0.505 172 N N 2.071 120.784 118.700 0.022 0.000 2.895 172 N HA 0.012 4.751 4.740 -0.001 0.000 0.277 172 N C 1.094 176.524 175.510 -0.134 0.000 1.185 172 N CA 0.044 53.078 53.050 -0.026 0.000 1.106 172 N CB 0.370 38.849 38.487 -0.014 0.000 1.422 172 N HN 0.151 nan 8.380 nan 0.000 0.521 173 R N 1.401 121.826 120.500 -0.126 0.000 2.096 173 R HA -0.214 4.126 4.340 -0.001 0.000 0.240 173 R C 1.530 177.605 176.300 -0.375 0.000 1.139 173 R CA 1.627 57.515 56.100 -0.353 0.000 0.952 173 R CB 0.097 30.326 30.300 -0.118 0.000 0.854 173 R HN 0.533 nan 8.270 nan 0.000 0.436 174 E N -0.333 119.748 120.200 -0.198 0.000 2.058 174 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 174 E C 1.814 178.198 176.600 -0.359 0.000 0.997 174 E CA 1.442 57.729 56.400 -0.187 0.000 0.801 174 E CB -0.166 29.513 29.700 -0.035 0.000 0.746 174 E HN 0.498 nan 8.360 nan 0.000 0.450 175 A N 0.528 123.172 122.820 -0.293 0.000 1.855 175 A HA -0.131 4.189 4.320 -0.001 0.000 0.215 175 A C 2.450 179.819 177.584 -0.359 0.000 1.191 175 A CA 1.560 53.364 52.037 -0.389 0.000 0.613 175 A CB -0.804 18.186 19.000 -0.017 0.000 0.829 175 A HN 0.231 nan 8.150 nan 0.000 0.442 176 V N 0.866 120.577 119.914 -0.338 0.000 2.287 176 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 176 V C 3.007 179.011 176.094 -0.149 0.000 1.053 176 V CA 2.588 64.680 62.300 -0.348 0.000 1.027 176 V CB -1.617 29.730 31.823 -0.792 0.000 0.646 176 V HN 0.847 nan 8.190 nan 0.000 0.447 177 T N -2.528 111.827 114.554 -0.332 0.000 2.867 177 T HA -0.259 4.091 4.350 -0.001 0.000 0.268 177 T C 1.916 176.488 174.700 -0.213 0.000 1.057 177 T CA 1.630 63.616 62.100 -0.190 0.000 1.136 177 T CB -0.571 68.145 68.868 -0.254 0.000 0.874 177 T HN 0.592 nan 8.240 nan 0.000 0.466 178 H N 1.345 120.193 119.070 -0.369 0.000 2.357 178 H HA 0.123 4.679 4.556 -0.001 0.000 0.301 178 H C 2.143 177.341 175.328 -0.217 0.000 1.082 178 H CA 1.349 57.186 56.048 -0.352 0.000 1.342 178 H CB -0.266 29.081 29.762 -0.692 0.000 1.389 178 H HN 0.409 nan 8.280 nan 0.000 0.511 179 I N 0.163 120.673 120.570 -0.100 0.000 2.226 179 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 179 I C 2.888 178.841 176.117 -0.275 0.000 1.100 179 I CA 1.142 62.356 61.300 -0.143 0.000 1.374 179 I CB -0.495 37.315 38.000 -0.316 0.000 1.057 179 I HN 0.276 nan 8.210 nan 0.000 0.413 180 G N 0.593 109.042 108.800 -0.585 0.000 2.418 180 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 180 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 180 G C 1.773 176.267 174.900 -0.678 0.000 1.158 180 G CA 0.648 44.957 45.100 -1.320 0.000 0.771 180 G HN 0.281 nan 8.290 nan 0.000 0.545 181 R N 0.074 120.291 120.500 -0.472 0.000 2.070 181 R HA -0.061 4.278 4.340 -0.001 0.000 0.233 181 R C 2.600 178.763 176.300 -0.229 0.000 1.137 181 R CA 1.808 57.708 56.100 -0.333 0.000 0.945 181 R CB -0.574 29.530 30.300 -0.326 0.000 0.845 181 R HN 0.232 nan 8.270 nan 0.000 0.430 182 V N 0.623 120.437 119.914 -0.167 0.000 2.287 182 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 182 V C 2.195 178.330 176.094 0.068 0.000 1.053 182 V CA 1.986 64.264 62.300 -0.036 0.000 1.027 182 V CB -0.888 30.994 31.823 0.099 0.000 0.646 182 V HN 0.409 nan 8.190 nan 0.000 0.447 183 Y N 1.397 121.729 120.300 0.054 0.000 2.128 183 Y HA -0.271 4.279 4.550 -0.001 0.000 0.284 183 Y C 2.644 178.473 175.900 -0.118 0.000 1.154 183 Y CA 2.184 60.308 58.100 0.040 0.000 1.149 183 Y CB -0.505 37.989 38.460 0.056 0.000 0.976 183 Y HN 0.221 nan 8.280 nan 0.000 0.505 184 K N 0.316 120.560 120.400 -0.259 0.000 2.063 184 K HA -0.272 4.047 4.320 -0.001 0.000 0.208 184 K C 2.246 178.684 176.600 -0.269 0.000 1.048 184 K CA 1.932 58.008 56.287 -0.352 0.000 0.928 184 K CB -0.363 31.967 32.500 -0.283 0.000 0.713 184 K HN 0.538 nan 8.250 nan 0.000 0.442 185 E N 0.068 120.156 120.200 -0.187 0.000 2.077 185 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 185 E C 2.043 178.562 176.600 -0.134 0.000 0.989 185 E CA 0.833 57.149 56.400 -0.141 0.000 0.800 185 E CB 0.136 29.767 29.700 -0.115 0.000 0.746 185 E HN 0.192 nan 8.360 nan 0.000 0.452 186 R N 0.351 120.771 120.500 -0.133 0.000 2.096 186 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 186 R C 2.512 178.725 176.300 -0.145 0.000 1.127 186 R CA 0.822 56.854 56.100 -0.113 0.000 0.968 186 R CB -0.731 29.521 30.300 -0.080 0.000 0.861 186 R HN 0.358 nan 8.270 nan 0.000 0.440 187 L N -0.578 120.472 121.223 -0.289 0.000 2.141 187 L HA -0.041 4.298 4.340 -0.001 0.000 0.209 187 L C 1.478 178.231 176.870 -0.194 0.000 1.094 187 L CA 1.264 55.856 54.840 -0.412 0.000 0.763 187 L CB -0.516 40.996 42.059 -0.912 0.000 0.908 187 L HN 0.450 nan 8.230 nan 0.000 0.437 188 G N 0.432 109.138 108.800 -0.157 0.000 2.143 188 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.249 188 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.249 188 G C 0.309 175.211 174.900 0.004 0.000 0.981 188 G CA 0.371 45.443 45.100 -0.047 0.000 0.665 188 G HN 0.343 nan 8.290 nan 0.000 0.528 189 L N -1.693 119.516 121.223 -0.024 0.000 2.474 189 L HA 0.736 5.076 4.340 -0.001 0.000 0.259 189 L C -1.787 175.089 176.870 0.010 0.000 1.232 189 L CA -1.912 52.961 54.840 0.055 0.000 0.821 189 L CB -0.743 41.349 42.059 0.055 0.000 1.108 189 L HN -0.102 nan 8.230 nan 0.000 0.495 190 P HA 0.082 nan 4.420 nan 0.000 0.260 190 P C -2.101 175.194 177.300 -0.008 0.000 1.185 190 P CA -0.612 62.495 63.100 0.011 0.000 0.763 190 P CB 0.094 31.807 31.700 0.023 0.000 0.776 191 P HA -0.224 nan 4.420 nan 0.000 0.217 191 P C 1.102 178.390 177.300 -0.021 0.000 1.148 191 P CA 1.634 64.715 63.100 -0.031 0.000 0.828 191 P CB -0.146 31.537 31.700 -0.029 0.000 0.783 192 K N -0.640 119.756 120.400 -0.007 0.000 2.439 192 K HA -0.007 4.313 4.320 -0.001 0.000 0.197 192 K C 0.541 177.145 176.600 0.007 0.000 1.041 192 K CA 0.551 56.838 56.287 0.001 0.000 0.970 192 K CB -0.508 31.995 32.500 0.006 0.000 0.773 192 K HN 0.136 nan 8.250 nan 0.000 0.479 193 I N 3.019 123.593 120.570 0.006 0.000 2.379 193 I HA 0.056 4.225 4.170 -0.001 0.000 0.290 193 I C -0.308 175.818 176.117 0.015 0.000 1.063 193 I CA -0.819 60.491 61.300 0.017 0.000 1.351 193 I CB 1.342 39.355 38.000 0.023 0.000 1.410 193 I HN -0.133 nan 8.210 nan 0.000 0.505 194 V N 7.629 127.563 119.914 0.034 0.000 2.607 194 V HA 0.407 4.527 4.120 -0.001 0.000 0.289 194 V C 0.233 176.380 176.094 0.089 0.000 1.053 194 V CA -0.463 61.869 62.300 0.054 0.000 0.996 194 V CB 1.464 33.326 31.823 0.065 0.000 0.995 194 V HN 0.574 nan 8.190 nan 0.000 0.476 195 I N 1.128 121.778 120.570 0.133 0.000 2.740 195 I HA 1.008 5.178 4.170 -0.001 0.000 0.303 195 I C 0.186 176.544 176.117 0.402 0.000 1.044 195 I CA -0.649 60.786 61.300 0.225 0.000 1.064 195 I CB 2.294 40.425 38.000 0.218 0.000 1.249 195 I HN 0.630 nan 8.210 nan 0.000 0.433 196 G N 2.092 111.120 108.800 0.380 0.000 2.473 196 G HA2 0.544 4.504 3.960 -0.001 0.000 0.321 196 G HA3 0.544 4.504 3.960 -0.001 0.000 0.321 196 G C -2.263 172.722 174.900 0.142 0.000 1.200 196 G CA -0.624 44.662 45.100 0.311 0.000 0.963 196 G HN 0.682 nan 8.290 nan 0.000 0.483 197 Y N 0.520 120.576 120.300 -0.406 0.000 2.335 197 Y HA 0.541 5.090 4.550 -0.001 0.000 0.338 197 Y C 0.095 175.720 175.900 -0.458 0.000 0.977 197 Y CA -0.677 56.954 58.100 -0.781 0.000 1.114 197 Y CB 1.482 39.103 38.460 -1.398 0.000 1.182 197 Y HN 0.459 nan 8.280 nan 0.000 0.463 198 Q N 3.611 122.901 119.800 -0.850 0.000 2.312 198 Q HA 0.374 4.713 4.340 -0.001 0.000 0.263 198 Q C -0.810 174.646 176.000 -0.907 0.000 0.995 198 Q CA -1.085 54.319 55.803 -0.666 0.000 0.853 198 Q CB 2.096 30.568 28.738 -0.444 0.000 1.300 198 Q HN 0.687 nan 8.270 nan 0.000 0.448 199 S N 1.081 116.409 115.700 -0.620 0.000 2.523 199 S HA 0.072 4.542 4.470 -0.001 0.000 0.275 199 S C 0.789 175.059 174.600 -0.550 0.000 1.281 199 S CA -0.440 57.421 58.200 -0.566 0.000 1.050 199 S CB 0.381 63.385 63.200 -0.328 0.000 0.937 199 S HN 0.609 nan 8.310 nan 0.000 0.492 200 H N 4.176 122.951 119.070 -0.492 0.000 2.353 200 H HA -0.058 4.497 4.556 -0.001 0.000 0.300 200 H C 2.337 177.292 175.328 -0.622 0.000 1.090 200 H CA 1.739 57.404 56.048 -0.638 0.000 1.327 200 H CB -0.844 28.571 29.762 -0.579 0.000 1.383 200 H HN 0.768 nan 8.280 nan 0.000 0.508 201 A N 1.005 123.646 122.820 -0.298 0.000 2.024 201 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 201 A C 1.611 179.023 177.584 -0.287 0.000 1.164 201 A CA 1.690 53.564 52.037 -0.271 0.000 0.643 201 A CB -0.188 18.707 19.000 -0.175 0.000 0.806 201 A HN 0.227 nan 8.150 nan 0.000 0.451 202 D N -0.069 120.153 120.400 -0.297 0.000 2.349 202 D HA 0.044 4.683 4.640 -0.001 0.000 0.224 202 D C 0.131 176.259 176.300 -0.286 0.000 1.029 202 D CA 0.381 54.224 54.000 -0.262 0.000 0.879 202 D CB -0.404 40.248 40.800 -0.247 0.000 0.906 202 D HN 0.239 nan 8.370 nan 0.000 0.528 203 T N 1.551 115.871 114.554 -0.389 0.000 2.866 203 T HA 0.183 4.532 4.350 -0.001 0.000 0.293 203 T C 0.562 175.093 174.700 -0.283 0.000 1.005 203 T CA -0.211 61.645 62.100 -0.406 0.000 1.162 203 T CB 0.623 69.056 68.868 -0.725 0.000 0.968 203 T HN 0.109 nan 8.240 nan 0.000 0.530 204 A N 3.770 126.471 122.820 -0.198 0.000 2.546 204 A HA 0.344 4.663 4.320 -0.001 0.000 0.243 204 A C 1.447 178.957 177.584 -0.122 0.000 1.063 204 A CA 0.181 52.135 52.037 -0.138 0.000 0.757 204 A CB -0.044 18.896 19.000 -0.099 0.000 0.991 204 A HN 1.004 nan 8.150 nan 0.000 0.503 205 T N -0.773 113.719 114.554 -0.104 0.000 3.058 205 T HA 0.260 4.610 4.350 -0.001 0.000 0.278 205 T C 0.284 174.950 174.700 -0.056 0.000 0.974 205 T CA -0.031 62.021 62.100 -0.080 0.000 0.893 205 T CB -0.055 68.760 68.868 -0.087 0.000 1.138 205 T HN 0.553 nan 8.240 nan 0.000 0.529 206 K N 3.484 123.850 120.400 -0.057 0.000 2.292 206 K HA 0.396 4.715 4.320 -0.001 0.000 0.270 206 K C -0.061 176.517 176.600 -0.036 0.000 1.062 206 K CA -0.352 55.909 56.287 -0.044 0.000 0.916 206 K CB 1.292 33.765 32.500 -0.046 0.000 1.166 206 K HN 0.391 nan 8.250 nan 0.000 0.458 207 S N 1.635 117.318 115.700 -0.027 0.000 2.808 207 S HA 0.099 4.568 4.470 -0.001 0.000 0.342 207 S C 0.968 175.555 174.600 -0.021 0.000 1.154 207 S CA 0.255 58.443 58.200 -0.021 0.000 1.476 207 S CB -0.329 62.863 63.200 -0.014 0.000 1.290 207 S HN 0.947 nan 8.310 nan 0.000 0.582 208 G N 1.307 110.093 108.800 -0.023 0.000 2.834 208 G HA2 0.099 4.058 3.960 -0.001 0.000 0.217 208 G HA3 0.099 4.058 3.960 -0.001 0.000 0.217 208 G C -0.120 174.763 174.900 -0.028 0.000 0.974 208 G CA -0.101 44.986 45.100 -0.022 0.000 0.826 208 G HN 1.584 nan 8.290 nan 0.000 0.584 209 S N -0.513 115.166 115.700 -0.035 0.000 2.661 209 S HA 0.908 5.377 4.470 -0.001 0.000 0.285 209 S C -0.564 174.008 174.600 -0.048 0.000 1.138 209 S CA 0.158 58.332 58.200 -0.043 0.000 0.855 209 S CB 2.521 65.690 63.200 -0.052 0.000 1.136 209 S HN 1.444 nan 8.310 nan 0.000 0.484 210 T N -1.497 113.025 114.554 -0.054 0.000 2.912 210 T HA 0.593 4.942 4.350 -0.001 0.000 0.299 210 T C -0.402 174.250 174.700 -0.080 0.000 1.052 210 T CA -0.664 61.400 62.100 -0.060 0.000 0.996 210 T CB 1.061 69.904 68.868 -0.043 0.000 1.070 210 T HN 0.637 nan 8.240 nan 0.000 0.465 211 T N 4.606 119.100 114.554 -0.100 0.000 2.908 211 T HA 0.249 4.598 4.350 -0.001 0.000 0.301 211 T C 0.700 175.328 174.700 -0.119 0.000 1.019 211 T CA -0.294 61.727 62.100 -0.132 0.000 1.152 211 T CB 0.108 68.876 68.868 -0.167 0.000 0.966 211 T HN 0.790 nan 8.240 nan 0.000 0.540 212 K N 2.981 123.302 120.400 -0.132 0.000 2.148 212 K HA 0.322 4.641 4.320 -0.001 0.000 0.239 212 K C -0.361 176.150 176.600 -0.148 0.000 1.018 212 K CA -0.781 55.435 56.287 -0.119 0.000 0.923 212 K CB 0.580 33.012 32.500 -0.113 0.000 1.117 212 K HN 0.299 nan 8.250 nan 0.000 0.477 213 N N 1.049 119.674 118.700 -0.125 0.000 2.473 213 N HA 0.189 4.928 4.740 -0.001 0.000 0.291 213 N C 0.755 176.146 175.510 -0.199 0.000 1.083 213 N CA -0.524 52.442 53.050 -0.139 0.000 0.951 213 N CB 1.492 39.943 38.487 -0.059 0.000 1.164 213 N HN 0.384 nan 8.380 nan 0.000 0.480 214 R N 0.936 121.268 120.500 -0.280 0.000 2.090 214 R HA 0.258 4.597 4.340 -0.001 0.000 0.219 214 R C -0.057 175.769 176.300 -0.790 0.000 1.100 214 R CA 0.949 56.710 56.100 -0.565 0.000 0.991 214 R CB 0.085 29.999 30.300 -0.643 0.000 0.893 214 R HN 0.489 nan 8.270 nan 0.000 0.443 215 F N -1.149 118.774 119.950 -0.045 0.000 2.650 215 F HA 0.475 5.002 4.527 -0.001 0.000 0.320 215 F C -0.396 175.485 175.800 0.135 0.000 1.091 215 F CA -1.416 56.593 58.000 0.014 0.000 0.962 215 F CB 1.794 40.786 39.000 -0.014 0.000 1.363 215 F HN -0.305 nan 8.300 nan 0.000 0.482 216 V N -0.216 119.979 119.914 0.468 0.000 2.932 216 V HA 0.934 5.054 4.120 -0.001 0.000 0.307 216 V C -1.222 175.066 176.094 0.323 0.000 1.147 216 V CA -0.926 61.625 62.300 0.418 0.000 0.951 216 V CB 1.007 32.963 31.823 0.222 0.000 1.031 216 V HN 1.007 nan 8.190 nan 0.000 0.426 217 V N 0.000 120.041 119.914 0.212 0.000 2.409 217 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 217 V CA 0.000 62.301 62.300 0.001 0.000 1.235 217 V CB 0.000 31.692 31.823 -0.218 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556