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 2bm8_1_L DATA FIRST_RESID 2 DATA SEQUENCE NDYSRQNFQD LNLFRGLGED PAYHPPVLTD RPRDWPLDRW AEAPRDLGYS DATA SEQUENCE DFSPYQWRGL RMLKDPDTQA VYHDMLWELR PRTIVELGVY NGGSLAWFRD DATA SEQUENCE LTKIMGIDCQ VIGIDRDLSR CQIPASDMEN ITLHQGDCSD LTTFEHLREM DATA SEQUENCE AHPLIFIDNA HANTFNIMKW AVDHLLEEGD YFIIEDMIPY WYRYAPQLFS DATA SEQUENCE EYLGAFRDVL SMDMLYANAS SQLDRGVLRR VAA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.498 175.510 -0.020 0.000 1.280 2 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 2 N CB 0.000 38.478 38.487 -0.016 0.000 1.341 3 D N 0.240 120.626 120.400 -0.022 0.000 2.398 3 D HA -0.027 4.613 4.640 -0.000 0.000 0.264 3 D C 1.482 177.788 176.300 0.009 0.000 1.263 3 D CA 0.330 54.352 54.000 0.037 0.000 1.037 3 D CB -0.474 40.365 40.800 0.065 0.000 1.101 3 D HN 0.525 nan 8.370 nan 0.000 0.551 4 Y N -1.413 118.947 120.300 0.099 0.000 2.315 4 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 4 Y C 2.162 178.145 175.900 0.138 0.000 1.154 4 Y CA 1.311 59.532 58.100 0.201 0.000 1.229 4 Y CB -0.859 37.737 38.460 0.226 0.000 0.980 4 Y HN 0.126 nan 8.280 nan 0.000 0.540 5 S N 0.516 115.823 115.700 -0.655 0.000 2.359 5 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 5 S C 1.884 176.381 174.600 -0.172 0.000 1.035 5 S CA 1.882 59.815 58.200 -0.445 0.000 1.018 5 S CB -0.218 62.681 63.200 -0.502 0.000 0.876 5 S HN 0.477 nan 8.310 nan 0.000 0.448 6 R N 0.569 120.965 120.500 -0.173 0.000 2.206 6 R HA 0.257 4.597 4.340 -0.000 0.000 0.198 6 R C 0.710 176.902 176.300 -0.181 0.000 0.986 6 R CA -0.032 55.987 56.100 -0.135 0.000 1.029 6 R CB -0.144 30.086 30.300 -0.117 0.000 0.966 6 R HN 0.227 nan 8.270 nan 0.000 0.487 7 Q N 1.442 121.089 119.800 -0.255 0.000 2.304 7 Q HA -0.085 4.255 4.340 -0.000 0.000 0.315 7 Q C -0.892 174.711 176.000 -0.662 0.000 1.075 7 Q CA 0.881 56.403 55.803 -0.468 0.000 0.988 7 Q CB 0.155 28.528 28.738 -0.609 0.000 1.146 7 Q HN 0.145 nan 8.270 nan 0.000 0.383 8 N N 2.999 121.403 118.700 -0.493 0.000 2.456 8 N HA 0.347 5.087 4.740 -0.000 0.000 0.288 8 N C -1.344 173.949 175.510 -0.362 0.000 1.059 8 N CA -0.406 52.440 53.050 -0.339 0.000 0.946 8 N CB 0.611 39.016 38.487 -0.136 0.000 1.150 8 N HN 0.482 nan 8.380 nan 0.000 0.479 9 F N 2.138 122.112 119.950 0.041 0.000 2.366 9 F HA 0.229 4.756 4.527 -0.000 0.000 0.357 9 F C 0.312 176.139 175.800 0.046 0.000 1.107 9 F CA -0.915 57.114 58.000 0.049 0.000 1.208 9 F CB 0.729 39.756 39.000 0.045 0.000 1.464 9 F HN 0.268 nan 8.300 nan 0.000 0.501 10 Q N 1.357 121.283 119.800 0.210 0.000 2.348 10 Q HA -0.148 4.192 4.340 -0.000 0.000 0.331 10 Q C -0.238 175.837 176.000 0.125 0.000 1.099 10 Q CA 0.477 56.374 55.803 0.156 0.000 1.021 10 Q CB 0.472 29.341 28.738 0.219 0.000 1.166 10 Q HN 0.482 nan 8.270 nan 0.000 0.393 11 D N 1.982 122.392 120.400 0.017 0.000 2.358 11 D HA 0.008 4.648 4.640 -0.000 0.000 0.258 11 D C 0.140 176.363 176.300 -0.129 0.000 1.223 11 D CA -0.230 53.748 54.000 -0.037 0.000 0.886 11 D CB 0.617 41.378 40.800 -0.065 0.000 1.120 11 D HN 0.332 nan 8.370 nan 0.000 0.482 12 L N 4.045 125.252 121.223 -0.026 0.000 2.478 12 L HA 0.035 4.375 4.340 -0.000 0.000 0.223 12 L C 1.685 178.522 176.870 -0.054 0.000 1.140 12 L CA 0.681 55.549 54.840 0.047 0.000 0.842 12 L CB -0.747 41.395 42.059 0.139 0.000 0.953 12 L HN 0.532 nan 8.230 nan 0.000 0.452 13 N N -0.677 117.956 118.700 -0.112 0.000 2.381 13 N HA -0.118 4.622 4.740 -0.000 0.000 0.182 13 N C 1.679 177.087 175.510 -0.170 0.000 1.025 13 N CA 0.650 53.637 53.050 -0.105 0.000 0.888 13 N CB 0.000 38.440 38.487 -0.080 0.000 0.965 13 N HN 0.195 nan 8.380 nan 0.000 0.438 14 L N 0.141 121.158 121.223 -0.343 0.000 2.187 14 L HA -0.072 4.268 4.340 -0.000 0.000 0.213 14 L C 1.412 178.075 176.870 -0.345 0.000 1.100 14 L CA 1.326 55.910 54.840 -0.425 0.000 0.765 14 L CB -0.927 40.733 42.059 -0.665 0.000 0.904 14 L HN 0.141 nan 8.230 nan 0.000 0.437 15 F N -1.688 118.261 119.950 -0.002 0.000 2.727 15 F HA 0.163 4.690 4.527 -0.000 0.000 0.302 15 F C 1.356 177.119 175.800 -0.062 0.000 1.097 15 F CA -0.533 57.458 58.000 -0.015 0.000 1.330 15 F CB -0.120 38.876 39.000 -0.007 0.000 1.084 15 F HN -0.188 nan 8.300 nan 0.000 0.578 16 R N 1.391 121.918 120.500 0.044 0.000 2.488 16 R HA 0.060 4.400 4.340 -0.000 0.000 0.317 16 R C 1.187 177.474 176.300 -0.020 0.000 0.941 16 R CA 1.182 57.272 56.100 -0.015 0.000 1.076 16 R CB -0.200 30.073 30.300 -0.046 0.000 0.917 16 R HN 0.552 nan 8.270 nan 0.000 0.407 17 G N 3.291 112.091 108.800 -0.000 0.000 2.179 17 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 17 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 17 G C 0.457 175.416 174.900 0.098 0.000 0.977 17 G CA 0.423 45.556 45.100 0.055 0.000 0.641 17 G HN 0.591 nan 8.290 nan 0.000 0.533 18 L N -1.006 120.269 121.223 0.086 0.000 2.713 18 L HA 0.574 4.914 4.340 -0.000 0.000 0.223 18 L C 1.466 178.441 176.870 0.174 0.000 1.040 18 L CA 0.571 55.336 54.840 -0.124 0.000 0.894 18 L CB 0.309 42.093 42.059 -0.458 0.000 1.361 18 L HN 1.299 nan 8.230 nan 0.000 0.490 19 G N 1.479 110.432 108.800 0.254 0.000 2.603 19 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 19 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 19 G C 0.107 175.050 174.900 0.071 0.000 1.286 19 G CA 0.024 45.265 45.100 0.235 0.000 0.871 19 G HN 0.385 nan 8.290 nan 0.000 0.568 20 E N -0.677 119.397 120.200 -0.211 0.000 2.474 20 E HA 0.233 4.583 4.350 -0.000 0.000 0.195 20 E C -0.135 176.337 176.600 -0.213 0.000 1.039 20 E CA 0.434 56.403 56.400 -0.719 0.000 0.881 20 E CB 0.802 29.904 29.700 -0.998 0.000 0.970 20 E HN 0.345 nan 8.360 nan 0.000 0.486 21 D N 0.924 121.340 120.400 0.026 0.000 2.763 21 D HA 0.145 4.785 4.640 -0.000 0.000 0.235 21 D C -2.057 174.296 176.300 0.087 0.000 1.334 21 D CA -2.072 51.962 54.000 0.057 0.000 0.950 21 D CB 2.240 43.057 40.800 0.028 0.000 1.433 21 D HN -0.228 nan 8.370 nan 0.000 0.580 22 P HA 0.069 nan 4.420 nan 0.000 0.223 22 P C 0.298 177.513 177.300 -0.142 0.000 1.151 22 P CA 0.201 63.176 63.100 -0.210 0.000 0.787 22 P CB 0.251 31.664 31.700 -0.478 0.000 0.788 23 A N 0.033 122.763 122.820 -0.150 0.000 2.371 23 A HA 0.189 4.509 4.320 -0.000 0.000 0.257 23 A C -0.550 176.850 177.584 -0.306 0.000 1.089 23 A CA -0.355 51.556 52.037 -0.210 0.000 0.794 23 A CB -0.447 18.403 19.000 -0.251 0.000 1.029 23 A HN 0.123 nan 8.150 nan 0.000 0.488 24 Y N 1.759 121.867 120.300 -0.319 0.000 2.402 24 Y HA 0.394 4.944 4.550 0.000 0.000 0.333 24 Y C -0.093 175.593 175.900 -0.356 0.000 1.076 24 Y CA 0.277 58.226 58.100 -0.252 0.000 1.299 24 Y CB 0.180 38.574 38.460 -0.111 0.000 1.197 24 Y HN 0.703 nan 8.280 nan 0.000 0.517 25 H N 6.660 125.325 119.070 -0.675 0.000 2.609 25 H HA 0.348 4.904 4.556 0.000 0.000 0.344 25 H C -2.292 172.436 175.328 -1.000 0.000 1.040 25 H CA -2.389 53.237 56.048 -0.704 0.000 1.216 25 H CB 1.178 30.747 29.762 -0.322 0.000 1.529 25 H HN 0.565 nan 8.280 nan 0.000 0.519 26 P HA -0.019 nan 4.420 nan 0.000 0.267 26 P C -2.354 174.744 177.300 -0.337 0.000 1.200 26 P CA -0.968 61.835 63.100 -0.494 0.000 0.772 26 P CB -0.010 31.560 31.700 -0.218 0.000 0.855 27 P HA 0.038 nan 4.420 nan 0.000 0.268 27 P C -0.899 176.191 177.300 -0.350 0.000 1.205 27 P CA 0.284 63.087 63.100 -0.493 0.000 0.771 27 P CB 0.424 31.403 31.700 -1.202 0.000 0.858 28 V N 3.611 123.396 119.914 -0.215 0.000 2.555 28 V HA 0.244 4.364 4.120 -0.000 0.000 0.302 28 V C 0.334 176.410 176.094 -0.029 0.000 1.038 28 V CA -1.002 61.231 62.300 -0.111 0.000 0.887 28 V CB 1.641 33.414 31.823 -0.083 0.000 0.991 28 V HN 0.357 nan 8.190 nan 0.000 0.434 29 L N 4.197 125.424 121.223 0.007 0.000 2.326 29 L HA 0.540 4.880 4.340 -0.000 0.000 0.278 29 L C 1.188 178.085 176.870 0.046 0.000 1.092 29 L CA 0.872 55.752 54.840 0.066 0.000 0.810 29 L CB 1.429 43.537 42.059 0.082 0.000 1.153 29 L HN 1.018 nan 8.230 nan 0.000 0.439 30 T N -2.662 111.926 114.554 0.057 0.000 3.125 30 T HA 0.045 4.395 4.350 -0.000 0.000 0.252 30 T C 0.804 175.531 174.700 0.044 0.000 0.981 30 T CA 0.334 62.457 62.100 0.039 0.000 1.069 30 T CB -0.041 68.847 68.868 0.032 0.000 1.091 30 T HN 0.515 nan 8.240 nan 0.000 0.460 31 D N 2.501 122.934 120.400 0.055 0.000 2.319 31 D HA 0.116 4.756 4.640 -0.000 0.000 0.230 31 D C 0.406 176.761 176.300 0.091 0.000 1.094 31 D CA -0.269 53.767 54.000 0.058 0.000 0.856 31 D CB 0.012 40.840 40.800 0.048 0.000 0.915 31 D HN 0.596 nan 8.370 nan 0.000 0.517 32 R N -0.939 119.626 120.500 0.109 0.000 2.709 32 R HA 0.495 4.835 4.340 -0.000 0.000 0.270 32 R C -2.978 173.409 176.300 0.145 0.000 1.038 32 R CA -1.371 54.833 56.100 0.174 0.000 0.872 32 R CB -0.524 29.949 30.300 0.289 0.000 1.259 32 R HN -0.228 nan 8.270 nan 0.000 0.473 33 P HA 0.147 nan 4.420 nan 0.000 0.272 33 P C -0.423 176.967 177.300 0.149 0.000 1.223 33 P CA -0.537 62.617 63.100 0.090 0.000 0.784 33 P CB 1.247 32.951 31.700 0.007 0.000 0.923 34 R N 0.490 121.051 120.500 0.102 0.000 2.119 34 R HA -0.014 4.326 4.340 -0.000 0.000 0.222 34 R C -0.185 176.196 176.300 0.134 0.000 1.088 34 R CA 0.860 57.026 56.100 0.110 0.000 0.984 34 R CB 0.187 30.527 30.300 0.067 0.000 0.884 34 R HN 0.507 nan 8.270 nan 0.000 0.447 35 D N 0.257 120.724 120.400 0.111 0.000 2.473 35 D HA 0.018 4.658 4.640 -0.000 0.000 0.226 35 D C -1.057 175.322 176.300 0.132 0.000 1.089 35 D CA -0.154 53.915 54.000 0.115 0.000 0.883 35 D CB 0.329 41.166 40.800 0.060 0.000 1.029 35 D HN 0.198 nan 8.370 nan 0.000 0.517 36 W N 5.181 126.501 121.300 0.033 0.000 2.311 36 W HA 0.206 4.866 4.660 -0.000 0.000 0.310 36 W C -2.139 174.414 176.519 0.057 0.000 1.274 36 W CA -1.689 55.676 57.345 0.034 0.000 1.215 36 W CB 0.932 30.404 29.460 0.020 0.000 1.227 36 W HN 0.189 nan 8.180 nan 0.000 0.523 37 P HA 0.004 nan 4.420 nan 0.000 0.271 37 P C 0.444 177.879 177.300 0.226 0.000 1.216 37 P CA -0.175 62.931 63.100 0.009 0.000 0.776 37 P CB 1.372 32.991 31.700 -0.135 0.000 0.881 38 L N 2.177 123.528 121.223 0.213 0.000 2.395 38 L HA -0.086 4.254 4.340 -0.000 0.000 0.218 38 L C 1.961 178.971 176.870 0.233 0.000 1.130 38 L CA 1.504 56.506 54.840 0.269 0.000 0.826 38 L CB -1.091 41.064 42.059 0.160 0.000 0.941 38 L HN 0.493 nan 8.230 nan 0.000 0.451 39 D N -1.114 119.379 120.400 0.154 0.000 2.348 39 D HA -0.165 4.475 4.640 -0.000 0.000 0.216 39 D C 1.260 177.662 176.300 0.169 0.000 0.970 39 D CA 0.509 54.584 54.000 0.126 0.000 0.889 39 D CB 0.060 40.900 40.800 0.065 0.000 0.912 39 D HN 0.270 nan 8.370 nan 0.000 0.524 40 R N -0.658 119.986 120.500 0.241 0.000 2.629 40 R HA 0.074 4.414 4.340 -0.000 0.000 0.386 40 R C 0.765 177.376 176.300 0.518 0.000 1.071 40 R CA -0.506 55.785 56.100 0.318 0.000 1.104 40 R CB -0.420 30.015 30.300 0.224 0.000 1.370 40 R HN 0.200 nan 8.270 nan 0.000 0.574 41 W N 1.723 123.178 121.300 0.257 0.000 2.321 41 W HA -0.284 4.376 4.660 -0.000 0.000 0.306 41 W C 1.758 178.311 176.519 0.056 0.000 1.217 41 W CA 2.443 59.892 57.345 0.174 0.000 1.257 41 W CB 0.049 29.567 29.460 0.097 0.000 1.145 41 W HN 0.165 nan 8.180 nan 0.000 0.509 42 A N -0.196 122.745 122.820 0.202 0.000 2.067 42 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 42 A C 1.520 178.987 177.584 -0.195 0.000 1.158 42 A CA 1.758 53.763 52.037 -0.052 0.000 0.661 42 A CB -0.524 18.584 19.000 0.180 0.000 0.801 42 A HN 0.434 nan 8.150 nan 0.000 0.452 43 E N -0.144 120.015 120.200 -0.068 0.000 2.474 43 E HA 0.391 4.741 4.350 -0.000 0.000 0.195 43 E C 0.559 177.018 176.600 -0.234 0.000 1.039 43 E CA 0.374 56.754 56.400 -0.034 0.000 0.881 43 E CB 0.252 30.053 29.700 0.168 0.000 0.970 43 E HN 0.511 nan 8.360 nan 0.000 0.486 44 A N 3.011 125.418 122.820 -0.688 0.000 2.488 44 A HA 0.246 4.566 4.320 -0.000 0.000 0.249 44 A C -1.975 175.077 177.584 -0.887 0.000 1.083 44 A CA -1.193 49.914 52.037 -1.549 0.000 0.768 44 A CB -0.270 17.633 19.000 -1.829 0.000 1.017 44 A HN -0.031 nan 8.150 nan 0.000 0.496 45 P HA 0.153 nan 4.420 nan 0.000 0.268 45 P C 0.098 177.177 177.300 -0.368 0.000 1.208 45 P CA 0.006 62.871 63.100 -0.391 0.000 0.777 45 P CB 0.653 32.202 31.700 -0.252 0.000 0.875 46 R N 0.425 120.768 120.500 -0.262 0.000 2.404 46 R HA 0.069 4.409 4.340 -0.000 0.000 0.237 46 R C 0.298 176.497 176.300 -0.169 0.000 0.907 46 R CA 0.110 56.072 56.100 -0.229 0.000 1.063 46 R CB -0.060 30.117 30.300 -0.205 0.000 1.134 46 R HN 0.574 nan 8.270 nan 0.000 0.529 47 D N -0.737 119.571 120.400 -0.154 0.000 2.387 47 D HA -0.057 4.583 4.640 -0.000 0.000 0.251 47 D C 1.042 177.242 176.300 -0.166 0.000 1.141 47 D CA -0.516 53.400 54.000 -0.140 0.000 0.987 47 D CB 0.611 41.340 40.800 -0.117 0.000 1.116 47 D HN -0.099 nan 8.370 nan 0.000 0.491 48 L N 0.327 121.419 121.223 -0.218 0.000 2.083 48 L HA 0.066 4.406 4.340 -0.000 0.000 0.209 48 L C 1.984 178.645 176.870 -0.348 0.000 1.083 48 L CA 2.494 57.120 54.840 -0.357 0.000 0.752 48 L CB -0.976 40.744 42.059 -0.565 0.000 0.899 48 L HN 0.953 nan 8.230 nan 0.000 0.433 49 G N -2.953 105.711 108.800 -0.226 0.000 2.157 49 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.239 49 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.239 49 G C 0.097 175.051 174.900 0.091 0.000 0.982 49 G CA 0.324 45.400 45.100 -0.039 0.000 0.650 49 G HN 0.662 nan 8.290 nan 0.000 0.527 50 Y N -3.929 116.362 120.300 -0.015 0.000 2.750 50 Y HA 0.737 5.287 4.550 -0.000 0.000 0.335 50 Y C 0.956 176.852 175.900 -0.008 0.000 1.252 50 Y CA -0.017 58.076 58.100 -0.011 0.000 1.064 50 Y CB 0.404 38.855 38.460 -0.016 0.000 1.321 50 Y HN 0.311 nan 8.280 nan 0.000 0.451 51 S N 0.384 116.228 115.700 0.239 0.000 2.372 51 S HA -0.297 4.173 4.470 -0.000 0.000 0.227 51 S C 1.176 175.833 174.600 0.095 0.000 1.044 51 S CA 3.136 61.422 58.200 0.143 0.000 1.050 51 S CB -0.863 62.447 63.200 0.183 0.000 0.901 51 S HN 1.193 nan 8.310 nan 0.000 0.447 52 D N -2.079 118.385 120.400 0.106 0.000 2.946 52 D HA -0.276 4.364 4.640 -0.000 0.000 0.202 52 D C 0.591 176.911 176.300 0.033 0.000 1.068 52 D CA 1.389 55.385 54.000 -0.007 0.000 1.011 52 D CB -2.228 38.518 40.800 -0.089 0.000 1.105 52 D HN 0.587 nan 8.370 nan 0.000 0.425 53 F N 1.142 121.088 119.950 -0.007 0.000 2.025 53 F HA -0.032 4.495 4.527 -0.000 0.000 0.297 53 F C 1.262 177.068 175.800 0.010 0.000 1.132 53 F CA 1.669 59.672 58.000 0.005 0.000 1.191 53 F CB -0.130 38.876 39.000 0.010 0.000 0.963 53 F HN 0.149 nan 8.300 nan 0.000 0.481 54 S N 0.904 116.088 115.700 -0.861 0.000 2.356 54 S HA 0.345 4.815 4.470 -0.000 0.000 0.171 54 S C -2.076 172.284 174.600 -0.401 0.000 1.399 54 S CA -0.923 56.857 58.200 -0.700 0.000 1.225 54 S CB 0.776 63.402 63.200 -0.956 0.000 1.271 54 S HN 0.253 nan 8.310 nan 0.000 0.427 55 P HA 0.219 nan 4.420 nan 0.000 0.262 55 P C -0.504 176.621 177.300 -0.292 0.000 1.304 55 P CA -0.152 62.761 63.100 -0.312 0.000 0.859 55 P CB -0.250 31.298 31.700 -0.254 0.000 1.310 56 Y N 1.327 121.625 120.300 -0.004 0.000 2.320 56 Y HA 0.375 4.926 4.550 0.000 0.000 0.324 56 Y C 1.347 177.184 175.900 -0.106 0.000 1.190 56 Y CA -0.549 57.522 58.100 -0.048 0.000 1.215 56 Y CB 1.080 39.481 38.460 -0.098 0.000 1.221 56 Y HN 0.002 nan 8.280 nan 0.000 0.486 57 Q N 1.468 121.256 119.800 -0.021 0.000 2.605 57 Q HA 0.514 4.854 4.340 -0.000 0.000 0.296 57 Q C -1.840 174.163 176.000 0.005 0.000 1.056 57 Q CA -1.131 54.536 55.803 -0.227 0.000 0.778 57 Q CB 2.918 31.095 28.738 -0.936 0.000 1.497 57 Q HN 0.804 nan 8.270 nan 0.000 0.443 58 W N 1.351 122.516 121.300 -0.225 0.000 3.268 58 W HA 0.345 5.005 4.660 -0.000 0.000 0.330 58 W C -0.866 175.600 176.519 -0.089 0.000 1.074 58 W CA -0.504 56.784 57.345 -0.095 0.000 1.263 58 W CB 1.176 30.640 29.460 0.005 0.000 1.250 58 W HN 0.906 nan 8.180 nan 0.000 0.425 59 R N 3.385 123.500 120.500 -0.641 0.000 3.516 59 R HA -0.214 4.125 4.340 -0.000 0.000 0.271 59 R C 0.937 177.090 176.300 -0.245 0.000 1.098 59 R CA 1.661 57.456 56.100 -0.508 0.000 0.732 59 R CB -1.799 28.140 30.300 -0.602 0.000 1.152 59 R HN 1.269 nan 8.270 nan 0.000 0.455 60 G N -0.794 107.863 108.800 -0.239 0.000 2.159 60 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.256 60 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.256 60 G C 0.121 174.977 174.900 -0.073 0.000 0.977 60 G CA 0.455 45.478 45.100 -0.129 0.000 0.652 60 G HN 0.297 nan 8.290 nan 0.000 0.531 61 L N 0.186 121.348 121.223 -0.101 0.000 2.334 61 L HA 0.602 4.942 4.340 -0.000 0.000 0.276 61 L C 1.056 177.898 176.870 -0.047 0.000 1.014 61 L CA -1.239 53.591 54.840 -0.017 0.000 0.815 61 L CB 1.334 43.422 42.059 0.048 0.000 1.268 61 L HN 0.024 nan 8.230 nan 0.000 0.428 62 R N 2.497 123.012 120.500 0.024 0.000 2.570 62 R HA 0.279 4.619 4.340 -0.000 0.000 0.277 62 R C -0.634 175.684 176.300 0.030 0.000 1.039 62 R CA -0.042 56.089 56.100 0.053 0.000 1.065 62 R CB 0.486 30.865 30.300 0.131 0.000 0.964 62 R HN 0.410 nan 8.270 nan 0.000 0.428 63 M N 4.496 124.097 119.600 0.002 0.000 2.043 63 M HA 0.144 4.624 4.480 -0.000 0.000 0.322 63 M C 0.709 176.979 176.300 -0.050 0.000 0.962 63 M CA -0.239 55.019 55.300 -0.071 0.000 0.927 63 M CB 1.551 34.064 32.600 -0.146 0.000 1.466 63 M HN 0.600 nan 8.290 nan 0.000 0.412 64 L N 1.531 122.717 121.223 -0.061 0.000 2.240 64 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 64 L C 0.786 177.590 176.870 -0.110 0.000 1.106 64 L CA 0.866 55.664 54.840 -0.069 0.000 0.793 64 L CB -0.139 41.897 42.059 -0.037 0.000 0.927 64 L HN 0.526 nan 8.230 nan 0.000 0.446 65 K N 1.793 122.074 120.400 -0.199 0.000 2.349 65 K HA 0.082 4.402 4.320 -0.000 0.000 0.288 65 K C -0.433 175.961 176.600 -0.345 0.000 1.058 65 K CA -0.462 55.671 56.287 -0.257 0.000 0.953 65 K CB 0.512 32.788 32.500 -0.374 0.000 0.997 65 K HN 0.045 nan 8.250 nan 0.000 0.477 66 D N 3.253 123.465 120.400 -0.313 0.000 2.377 66 D HA 0.071 4.711 4.640 -0.000 0.000 0.245 66 D C -1.915 174.050 176.300 -0.557 0.000 1.196 66 D CA -2.048 51.625 54.000 -0.546 0.000 0.962 66 D CB 0.378 40.959 40.800 -0.364 0.000 1.127 66 D HN 0.072 nan 8.370 nan 0.000 0.471 67 P HA -0.153 nan 4.420 nan 0.000 0.216 67 P C 0.564 177.715 177.300 -0.247 0.000 1.153 67 P CA 1.382 64.233 63.100 -0.415 0.000 0.858 67 P CB 0.075 31.559 31.700 -0.360 0.000 0.789 68 D N -1.447 118.828 120.400 -0.207 0.000 2.133 68 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 68 D C 1.881 178.110 176.300 -0.119 0.000 0.997 68 D CA 1.493 55.419 54.000 -0.125 0.000 0.840 68 D CB -1.177 39.566 40.800 -0.095 0.000 0.947 68 D HN 0.156 nan 8.370 nan 0.000 0.452 69 T N 0.594 115.056 114.554 -0.154 0.000 2.821 69 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 69 T C 1.908 176.552 174.700 -0.093 0.000 1.046 69 T CA 0.890 62.909 62.100 -0.136 0.000 1.139 69 T CB -0.138 68.662 68.868 -0.113 0.000 0.871 69 T HN 0.233 nan 8.240 nan 0.000 0.454 70 Q N 0.529 120.212 119.800 -0.195 0.000 2.124 70 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 70 Q C 2.650 178.736 176.000 0.142 0.000 0.977 70 Q CA 1.426 57.126 55.803 -0.172 0.000 0.850 70 Q CB -0.260 28.263 28.738 -0.359 0.000 0.901 70 Q HN 0.553 nan 8.270 nan 0.000 0.429 71 A N 0.121 122.961 122.820 0.035 0.000 1.897 71 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 71 A C 2.316 179.957 177.584 0.096 0.000 1.181 71 A CA 1.073 53.147 52.037 0.062 0.000 0.620 71 A CB -0.662 18.334 19.000 -0.006 0.000 0.821 71 A HN 0.197 nan 8.150 nan 0.000 0.443 72 V N -1.218 118.698 119.914 0.003 0.000 2.252 72 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 72 V C 2.367 178.347 176.094 -0.191 0.000 1.056 72 V CA 2.271 64.506 62.300 -0.108 0.000 1.022 72 V CB -1.100 30.582 31.823 -0.235 0.000 0.641 72 V HN 0.688 nan 8.190 nan 0.000 0.445 73 Y N -0.685 119.626 120.300 0.017 0.000 2.165 73 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 73 Y C 2.763 178.727 175.900 0.107 0.000 1.155 73 Y CA 2.039 60.194 58.100 0.093 0.000 1.164 73 Y CB -0.425 38.278 38.460 0.404 0.000 0.978 73 Y HN 0.354 nan 8.280 nan 0.000 0.513 74 H N 0.744 119.977 119.070 0.271 0.000 2.319 74 H HA -0.197 4.359 4.556 -0.000 0.000 0.297 74 H C 1.332 176.728 175.328 0.114 0.000 1.097 74 H CA 2.170 58.299 56.048 0.135 0.000 1.285 74 H CB -0.195 29.626 29.762 0.098 0.000 1.368 74 H HN 0.346 nan 8.280 nan 0.000 0.495 75 D N 0.392 120.934 120.400 0.236 0.000 2.144 75 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 75 D C 2.498 178.856 176.300 0.096 0.000 0.984 75 D CA 0.916 55.055 54.000 0.231 0.000 0.834 75 D CB -0.388 40.596 40.800 0.306 0.000 0.955 75 D HN 0.437 nan 8.370 nan 0.000 0.465 76 M N -0.150 119.326 119.600 -0.207 0.000 2.099 76 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 76 M C 1.698 177.936 176.300 -0.103 0.000 1.067 76 M CA 1.032 56.126 55.300 -0.343 0.000 1.124 76 M CB 0.076 32.280 32.600 -0.660 0.000 1.353 76 M HN -0.048 nan 8.290 nan 0.000 0.410 77 L N -0.347 120.843 121.223 -0.054 0.000 2.046 77 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 77 L C 2.226 179.085 176.870 -0.017 0.000 1.077 77 L CA 1.841 56.652 54.840 -0.048 0.000 0.747 77 L CB -1.267 40.752 42.059 -0.066 0.000 0.896 77 L HN 0.581 nan 8.230 nan 0.000 0.432 78 W N 0.586 121.768 121.300 -0.196 0.000 2.402 78 W HA -0.196 4.464 4.660 0.000 0.000 0.286 78 W C 2.255 178.752 176.519 -0.036 0.000 1.221 78 W CA 1.741 58.997 57.345 -0.147 0.000 1.257 78 W CB 0.201 29.548 29.460 -0.187 0.000 1.120 78 W HN 0.405 nan 8.180 nan 0.000 0.551 79 E N 0.055 120.295 120.200 0.068 0.000 2.086 79 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 79 E C 2.345 178.941 176.600 -0.006 0.000 0.975 79 E CA 0.731 57.159 56.400 0.046 0.000 0.813 79 E CB -0.417 29.407 29.700 0.207 0.000 0.768 79 E HN 0.177 nan 8.360 nan 0.000 0.457 80 L N 0.538 121.772 121.223 0.019 0.000 2.298 80 L HA 0.177 4.517 4.340 -0.000 0.000 0.209 80 L C 0.142 176.998 176.870 -0.023 0.000 1.084 80 L CA 0.602 55.468 54.840 0.044 0.000 0.816 80 L CB 0.027 42.155 42.059 0.115 0.000 0.967 80 L HN 0.146 nan 8.230 nan 0.000 0.460 81 R N 0.472 120.925 120.500 -0.077 0.000 3.146 81 R HA -0.107 4.233 4.340 -0.000 0.000 0.250 81 R C -2.293 173.971 176.300 -0.059 0.000 0.912 81 R CA 0.008 56.047 56.100 -0.103 0.000 0.633 81 R CB -1.759 28.452 30.300 -0.148 0.000 1.180 81 R HN 0.337 nan 8.270 nan 0.000 0.464 82 P HA 0.013 nan 4.420 nan 0.000 0.271 82 P C -0.021 177.245 177.300 -0.057 0.000 1.220 82 P CA 0.042 63.114 63.100 -0.047 0.000 0.768 82 P CB 0.732 32.387 31.700 -0.076 0.000 0.848 83 R N 0.832 121.309 120.500 -0.038 0.000 2.275 83 R HA 0.119 4.459 4.340 -0.000 0.000 0.199 83 R C 0.197 176.468 176.300 -0.049 0.000 0.989 83 R CA 0.802 56.883 56.100 -0.033 0.000 1.016 83 R CB 0.224 30.523 30.300 -0.002 0.000 0.918 83 R HN 0.520 nan 8.270 nan 0.000 0.473 84 T N 0.328 114.836 114.554 -0.077 0.000 2.952 84 T HA 0.497 4.847 4.350 -0.000 0.000 0.305 84 T C -0.709 173.910 174.700 -0.135 0.000 1.064 84 T CA -0.510 61.536 62.100 -0.090 0.000 1.008 84 T CB 2.348 71.166 68.868 -0.082 0.000 1.078 84 T HN -0.066 nan 8.240 nan 0.000 0.459 85 I N 2.518 122.983 120.570 -0.175 0.000 2.478 85 I HA 0.488 4.658 4.170 -0.000 0.000 0.287 85 I C -0.878 175.084 176.117 -0.258 0.000 1.042 85 I CA -1.033 60.088 61.300 -0.299 0.000 1.067 85 I CB 2.032 39.708 38.000 -0.540 0.000 1.233 85 I HN 0.289 nan 8.210 nan 0.000 0.431 86 V N 5.608 125.357 119.914 -0.275 0.000 2.459 86 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 86 V C -0.166 175.656 176.094 -0.453 0.000 1.029 86 V CA -0.646 61.466 62.300 -0.313 0.000 0.874 86 V CB 1.961 33.586 31.823 -0.330 0.000 0.985 86 V HN 0.583 nan 8.190 nan 0.000 0.438 87 E N 4.013 124.025 120.200 -0.313 0.000 2.165 87 E HA 0.429 4.779 4.350 -0.000 0.000 0.266 87 E C -1.104 175.359 176.600 -0.228 0.000 0.889 87 E CA -0.516 55.733 56.400 -0.252 0.000 0.756 87 E CB 2.444 32.097 29.700 -0.078 0.000 1.131 87 E HN 0.534 nan 8.360 nan 0.000 0.411 88 L N 2.329 123.392 121.223 -0.268 0.000 2.278 88 L HA 0.387 4.727 4.340 -0.000 0.000 0.287 88 L C 0.373 177.217 176.870 -0.042 0.000 1.072 88 L CA 0.140 54.916 54.840 -0.106 0.000 0.819 88 L CB 0.690 42.728 42.059 -0.036 0.000 1.176 88 L HN 0.756 nan 8.230 nan 0.000 0.435 89 G N 3.103 111.908 108.800 0.009 0.000 3.439 89 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 89 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 89 G C -0.184 174.752 174.900 0.060 0.000 1.075 89 G CA -0.444 44.686 45.100 0.050 0.000 0.926 89 G HN 0.416 nan 8.290 nan 0.000 0.485 90 V N 3.711 123.677 119.914 0.085 0.000 2.690 90 V HA 0.215 4.335 4.120 -0.000 0.000 0.240 90 V C 1.650 177.844 176.094 0.167 0.000 1.078 90 V CA 2.165 64.518 62.300 0.089 0.000 1.102 90 V CB -0.981 30.873 31.823 0.052 0.000 0.800 90 V HN 1.575 nan 8.190 nan 0.000 0.479 91 Y N 2.296 122.615 120.300 0.032 0.000 2.835 91 Y HA -0.489 4.061 4.550 -0.000 0.000 0.470 91 Y C 1.790 177.711 175.900 0.035 0.000 1.154 91 Y CA 2.184 60.308 58.100 0.041 0.000 2.680 91 Y CB -1.517 36.972 38.460 0.049 0.000 1.184 91 Y HN 0.515 nan 8.280 nan 0.000 0.622 92 N N 1.971 120.501 118.700 -0.284 0.000 2.412 92 N HA 0.192 4.932 4.740 -0.000 0.000 0.184 92 N C 1.489 176.950 175.510 -0.081 0.000 1.101 92 N CA 1.472 54.345 53.050 -0.294 0.000 0.881 92 N CB 0.319 38.623 38.487 -0.306 0.000 0.969 92 N HN 1.520 nan 8.380 nan 0.000 0.459 93 G N -0.618 108.182 108.800 -0.001 0.000 2.159 93 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.256 93 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.256 93 G C 1.012 175.940 174.900 0.046 0.000 0.977 93 G CA 0.485 45.601 45.100 0.027 0.000 0.652 93 G HN 0.647 nan 8.290 nan 0.000 0.531 94 G N 1.069 109.895 108.800 0.043 0.000 2.446 94 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.217 94 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.217 94 G C 2.164 177.081 174.900 0.029 0.000 1.168 94 G CA 2.373 47.507 45.100 0.058 0.000 0.771 94 G HN 1.641 nan 8.290 nan 0.000 0.551 95 S N 0.194 115.867 115.700 -0.045 0.000 2.406 95 S HA 0.029 4.499 4.470 -0.000 0.000 0.228 95 S C 2.246 176.837 174.600 -0.016 0.000 1.020 95 S CA 0.905 59.003 58.200 -0.171 0.000 0.965 95 S CB -0.250 62.802 63.200 -0.247 0.000 0.798 95 S HN 0.064 nan 8.310 nan 0.000 0.488 96 L N 2.274 123.557 121.223 0.100 0.000 2.012 96 L HA 0.063 4.403 4.340 -0.000 0.000 0.210 96 L C 2.990 179.948 176.870 0.146 0.000 1.073 96 L CA 1.659 56.598 54.840 0.166 0.000 0.748 96 L CB -1.572 40.546 42.059 0.098 0.000 0.891 96 L HN 0.472 nan 8.230 nan 0.000 0.431 97 A N -2.236 120.660 122.820 0.127 0.000 1.929 97 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 97 A C 2.156 179.836 177.584 0.160 0.000 1.176 97 A CA 1.150 53.283 52.037 0.159 0.000 0.628 97 A CB -1.099 18.024 19.000 0.206 0.000 0.816 97 A HN 0.582 nan 8.150 nan 0.000 0.444 98 W N -0.073 121.103 121.300 -0.206 0.000 2.354 98 W HA -0.190 4.470 4.660 0.000 0.000 0.315 98 W C 1.811 178.063 176.519 -0.445 0.000 1.206 98 W CA 2.002 58.951 57.345 -0.660 0.000 1.290 98 W CB -0.595 28.301 29.460 -0.940 0.000 1.152 98 W HN 0.308 nan 8.180 nan 0.000 0.489 99 F N 0.401 120.250 119.950 -0.169 0.000 2.095 99 F HA -0.289 4.238 4.527 0.000 0.000 0.298 99 F C 2.885 178.503 175.800 -0.303 0.000 1.104 99 F CA 1.762 59.562 58.000 -0.334 0.000 1.232 99 F CB -0.684 38.225 39.000 -0.151 0.000 0.987 99 F HN -0.195 nan 8.300 nan 0.000 0.475 100 R N 1.025 121.551 120.500 0.043 0.000 2.070 100 R HA -0.175 4.165 4.340 -0.000 0.000 0.233 100 R C 1.688 177.969 176.300 -0.032 0.000 1.137 100 R CA 2.226 58.332 56.100 0.010 0.000 0.945 100 R CB -0.860 29.467 30.300 0.046 0.000 0.845 100 R HN 0.195 nan 8.270 nan 0.000 0.430 101 D N 0.776 121.161 120.400 -0.025 0.000 2.123 101 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 101 D C 1.928 178.171 176.300 -0.094 0.000 0.992 101 D CA 0.845 54.860 54.000 0.025 0.000 0.833 101 D CB -0.242 40.717 40.800 0.264 0.000 0.954 101 D HN 0.137 nan 8.370 nan 0.000 0.455 102 L N 0.790 121.806 121.223 -0.344 0.000 2.027 102 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 102 L C 2.521 179.276 176.870 -0.191 0.000 1.074 102 L CA 1.816 56.418 54.840 -0.396 0.000 0.745 102 L CB -1.013 40.540 42.059 -0.843 0.000 0.898 102 L HN 0.141 nan 8.230 nan 0.000 0.433 103 T N -3.063 111.395 114.554 -0.159 0.000 2.833 103 T HA -0.268 4.082 4.350 -0.000 0.000 0.269 103 T C 1.916 176.595 174.700 -0.035 0.000 1.054 103 T CA 1.538 63.590 62.100 -0.080 0.000 1.135 103 T CB -0.370 68.453 68.868 -0.074 0.000 0.869 103 T HN 0.218 nan 8.240 nan 0.000 0.466 104 K N 1.261 121.645 120.400 -0.027 0.000 2.057 104 K HA 0.116 4.436 4.320 -0.000 0.000 0.206 104 K C 2.151 178.763 176.600 0.020 0.000 1.050 104 K CA 1.098 57.386 56.287 0.001 0.000 0.935 104 K CB -0.490 32.017 32.500 0.011 0.000 0.715 104 K HN 0.462 nan 8.250 nan 0.000 0.439 105 I N 0.385 120.968 120.570 0.022 0.000 2.394 105 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 105 I C 2.070 178.236 176.117 0.081 0.000 1.136 105 I CA 1.039 62.368 61.300 0.048 0.000 1.425 105 I CB -0.133 37.898 38.000 0.052 0.000 1.079 105 I HN 0.206 nan 8.210 nan 0.000 0.425 106 M N 0.068 119.723 119.600 0.091 0.000 2.562 106 M HA 0.126 4.606 4.480 -0.000 0.000 0.257 106 M C 1.433 177.808 176.300 0.124 0.000 1.099 106 M CA 0.869 56.288 55.300 0.198 0.000 1.099 106 M CB 0.051 32.781 32.600 0.216 0.000 1.427 106 M HN 0.443 nan 8.290 nan 0.000 0.489 107 G N 1.936 110.770 108.800 0.057 0.000 2.147 107 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 107 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 107 G C -0.029 174.865 174.900 -0.011 0.000 1.005 107 G CA -0.262 44.853 45.100 0.025 0.000 0.713 107 G HN 0.468 nan 8.290 nan 0.000 0.515 108 I N 0.737 121.295 120.570 -0.021 0.000 2.365 108 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 108 I C 0.118 176.215 176.117 -0.032 0.000 1.004 108 I CA -0.687 60.586 61.300 -0.044 0.000 1.311 108 I CB 1.383 39.344 38.000 -0.064 0.000 1.401 108 I HN 0.078 nan 8.210 nan 0.000 0.491 109 D N 6.414 126.797 120.400 -0.029 0.000 2.422 109 D HA 0.184 4.824 4.640 -0.000 0.000 0.227 109 D C -1.143 175.143 176.300 -0.024 0.000 1.190 109 D CA -0.022 53.966 54.000 -0.019 0.000 0.905 109 D CB 0.548 41.341 40.800 -0.012 0.000 1.034 109 D HN 0.491 nan 8.370 nan 0.000 0.507 110 C N 5.348 124.630 119.300 -0.029 0.000 2.397 110 C HA 0.430 4.890 4.460 -0.000 0.000 0.325 110 C C -0.816 174.155 174.990 -0.032 0.000 1.201 110 C CA -0.732 58.262 59.018 -0.040 0.000 1.377 110 C CB 0.941 28.642 27.740 -0.064 0.000 2.038 110 C HN 0.517 nan 8.230 nan 0.000 0.457 111 Q N 3.373 123.157 119.800 -0.027 0.000 2.261 111 Q HA 0.469 4.809 4.340 -0.000 0.000 0.252 111 Q C -0.548 175.432 176.000 -0.034 0.000 0.915 111 Q CA -0.052 55.742 55.803 -0.015 0.000 0.915 111 Q CB 1.848 30.588 28.738 0.003 0.000 1.204 111 Q HN 0.667 nan 8.270 nan 0.000 0.421 112 V N 4.828 124.729 119.914 -0.022 0.000 2.384 112 V HA 0.480 4.600 4.120 -0.000 0.000 0.287 112 V C 0.009 176.097 176.094 -0.010 0.000 1.020 112 V CA -0.519 61.761 62.300 -0.034 0.000 0.850 112 V CB 1.446 33.272 31.823 0.005 0.000 0.987 112 V HN 0.598 nan 8.190 nan 0.000 0.436 113 I N 3.894 124.450 120.570 -0.023 0.000 2.406 113 I HA 0.675 4.845 4.170 -0.000 0.000 0.290 113 I C 0.556 176.671 176.117 -0.003 0.000 0.999 113 I CA -0.316 60.998 61.300 0.022 0.000 1.124 113 I CB 2.042 40.080 38.000 0.063 0.000 1.289 113 I HN 0.711 nan 8.210 nan 0.000 0.441 114 G N 7.203 116.018 108.800 0.024 0.000 2.470 114 G HA2 0.766 4.726 3.960 -0.000 0.000 0.320 114 G HA3 0.766 4.726 3.960 -0.000 0.000 0.320 114 G C -0.906 174.013 174.900 0.032 0.000 1.245 114 G CA -0.390 44.715 45.100 0.007 0.000 0.935 114 G HN 0.471 nan 8.290 nan 0.000 0.476 115 I N 1.744 122.316 120.570 0.005 0.000 2.418 115 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 115 I C -1.054 175.061 176.117 -0.002 0.000 1.008 115 I CA -0.588 60.714 61.300 0.003 0.000 1.104 115 I CB 2.377 40.347 38.000 -0.049 0.000 1.264 115 I HN 0.411 nan 8.210 nan 0.000 0.438 116 D N 2.904 123.305 120.400 0.002 0.000 2.602 116 D HA 0.300 4.940 4.640 -0.000 0.000 0.236 116 D C 0.481 176.783 176.300 0.004 0.000 1.209 116 D CA -0.645 53.365 54.000 0.016 0.000 0.831 116 D CB 2.255 43.078 40.800 0.039 0.000 1.478 116 D HN 0.388 nan 8.370 nan 0.000 0.438 117 R N 0.502 121.012 120.500 0.016 0.000 2.235 117 R HA 0.051 4.391 4.340 -0.000 0.000 0.213 117 R C -0.561 175.746 176.300 0.011 0.000 1.059 117 R CA 0.814 56.918 56.100 0.007 0.000 0.997 117 R CB 0.226 30.538 30.300 0.020 0.000 0.884 117 R HN 0.359 nan 8.270 nan 0.000 0.462 118 D N -0.851 119.564 120.400 0.025 0.000 2.478 118 D HA 0.103 4.743 4.640 -0.000 0.000 0.240 118 D C -0.217 176.098 176.300 0.026 0.000 1.364 118 D CA -0.366 53.650 54.000 0.026 0.000 0.987 118 D CB 1.279 42.103 40.800 0.041 0.000 1.328 118 D HN 0.027 nan 8.370 nan 0.000 0.584 119 L N 2.449 123.677 121.223 0.008 0.000 2.607 119 L HA 0.108 4.448 4.340 -0.000 0.000 0.228 119 L C 2.007 178.870 176.870 -0.011 0.000 1.123 119 L CA 0.234 55.072 54.840 -0.002 0.000 0.890 119 L CB 0.049 42.099 42.059 -0.014 0.000 1.103 119 L HN 0.409 nan 8.230 nan 0.000 0.468 120 S N -0.406 115.292 115.700 -0.003 0.000 2.547 120 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 120 S C 1.773 176.360 174.600 -0.023 0.000 0.980 120 S CA 0.504 58.699 58.200 -0.008 0.000 0.941 120 S CB -0.152 63.051 63.200 0.004 0.000 0.763 120 S HN 0.370 nan 8.310 nan 0.000 0.532 121 R N -0.038 120.436 120.500 -0.042 0.000 2.334 121 R HA 0.344 4.684 4.340 -0.000 0.000 0.216 121 R C 0.500 176.707 176.300 -0.156 0.000 0.905 121 R CA -0.072 55.961 56.100 -0.113 0.000 1.064 121 R CB -0.671 29.518 30.300 -0.185 0.000 1.046 121 R HN 0.445 nan 8.270 nan 0.000 0.508 122 C N 1.827 121.069 119.300 -0.096 0.000 2.648 122 C HA 0.061 4.521 4.460 -0.000 0.000 0.415 122 C C 0.967 175.914 174.990 -0.072 0.000 1.366 122 C CA -0.056 58.913 59.018 -0.083 0.000 1.756 122 C CB 0.086 27.800 27.740 -0.043 0.000 2.549 122 C HN 0.505 nan 8.230 nan 0.000 0.597 123 Q N 4.263 124.019 119.800 -0.073 0.000 2.194 123 Q HA 0.270 4.610 4.340 -0.000 0.000 0.214 123 Q C 0.149 176.136 176.000 -0.023 0.000 0.838 123 Q CA 0.128 55.900 55.803 -0.052 0.000 0.972 123 Q CB 0.148 28.846 28.738 -0.066 0.000 1.131 123 Q HN 0.802 nan 8.270 nan 0.000 0.498 124 I N 4.000 124.563 120.570 -0.011 0.000 2.662 124 I HA -0.003 4.167 4.170 -0.000 0.000 0.285 124 I C -1.882 174.235 176.117 0.000 0.000 1.161 124 I CA -1.356 59.949 61.300 0.008 0.000 1.415 124 I CB 0.060 38.072 38.000 0.018 0.000 1.385 124 I HN -0.179 nan 8.210 nan 0.000 0.552 125 P HA -0.025 nan 4.420 nan 0.000 0.266 125 P C 0.464 177.763 177.300 -0.002 0.000 1.195 125 P CA -0.055 63.043 63.100 -0.002 0.000 0.768 125 P CB 0.804 32.502 31.700 -0.004 0.000 0.838 126 A N 2.694 125.512 122.820 -0.005 0.000 2.024 126 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 126 A C 2.060 179.642 177.584 -0.003 0.000 1.164 126 A CA 2.156 54.190 52.037 -0.005 0.000 0.643 126 A CB -1.481 17.515 19.000 -0.007 0.000 0.806 126 A HN 0.620 nan 8.150 nan 0.000 0.451 127 S N 0.128 115.827 115.700 -0.002 0.000 2.481 127 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 127 S C 0.305 174.907 174.600 0.002 0.000 0.996 127 S CA 0.712 58.911 58.200 -0.001 0.000 0.942 127 S CB -0.194 63.004 63.200 -0.004 0.000 0.768 127 S HN 0.694 nan 8.310 nan 0.000 0.520 128 D N -0.034 120.370 120.400 0.007 0.000 2.468 128 D HA 0.247 4.887 4.640 -0.000 0.000 0.272 128 D C -0.099 176.213 176.300 0.020 0.000 1.221 128 D CA -0.462 53.547 54.000 0.014 0.000 0.860 128 D CB 0.334 41.146 40.800 0.020 0.000 1.190 128 D HN 0.121 nan 8.370 nan 0.000 0.509 129 M N 0.441 120.048 119.600 0.012 0.000 2.404 129 M HA 0.130 4.609 4.480 -0.000 0.000 0.271 129 M C 0.498 176.803 176.300 0.009 0.000 1.128 129 M CA -0.222 55.084 55.300 0.010 0.000 0.982 129 M CB -0.380 32.219 32.600 -0.001 0.000 1.445 129 M HN 0.377 nan 8.290 nan 0.000 0.495 130 E N 1.871 122.079 120.200 0.013 0.000 2.529 130 E HA -0.129 4.221 4.350 -0.000 0.000 0.259 130 E C 0.109 176.716 176.600 0.013 0.000 0.966 130 E CA 0.387 56.793 56.400 0.011 0.000 0.937 130 E CB 0.292 30.000 29.700 0.013 0.000 0.923 130 E HN 0.292 nan 8.360 nan 0.000 0.468 131 N N 2.378 121.083 118.700 0.008 0.000 2.714 131 N HA -0.208 4.532 4.740 -0.000 0.000 0.250 131 N C -1.148 174.366 175.510 0.008 0.000 1.117 131 N CA 1.242 54.296 53.050 0.007 0.000 0.719 131 N CB -1.209 37.282 38.487 0.006 0.000 1.081 131 N HN 0.467 nan 8.380 nan 0.000 0.557 132 I N 0.357 120.930 120.570 0.005 0.000 2.418 132 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 132 I C -0.042 176.065 176.117 -0.018 0.000 1.008 132 I CA -0.386 60.916 61.300 0.003 0.000 1.104 132 I CB 2.080 40.087 38.000 0.012 0.000 1.264 132 I HN -0.209 nan 8.210 nan 0.000 0.438 133 T N 6.845 121.385 114.554 -0.023 0.000 2.792 133 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 133 T C -0.407 174.220 174.700 -0.122 0.000 0.990 133 T CA -0.482 61.570 62.100 -0.079 0.000 0.960 133 T CB 1.275 70.122 68.868 -0.035 0.000 0.939 133 T HN 0.077 nan 8.240 nan 0.000 0.439 134 L N 3.977 125.074 121.223 -0.209 0.000 2.322 134 L HA 0.500 4.840 4.340 -0.000 0.000 0.279 134 L C 0.212 176.842 176.870 -0.401 0.000 1.036 134 L CA -0.434 54.294 54.840 -0.186 0.000 0.807 134 L CB 0.815 42.809 42.059 -0.108 0.000 1.226 134 L HN 0.615 nan 8.230 nan 0.000 0.433 135 H N 1.795 120.839 119.070 -0.043 0.000 2.679 135 H HA 0.345 4.901 4.556 -0.000 0.000 0.360 135 H C -1.071 174.211 175.328 -0.077 0.000 1.105 135 H CA -0.638 55.372 56.048 -0.064 0.000 1.196 135 H CB 2.459 32.173 29.762 -0.079 0.000 1.636 135 H HN 0.529 nan 8.280 nan 0.000 0.531 136 Q N 1.681 121.498 119.800 0.028 0.000 2.293 136 Q HA 0.576 4.916 4.340 -0.000 0.000 0.261 136 Q C -0.733 175.235 176.000 -0.053 0.000 0.960 136 Q CA -0.719 55.074 55.803 -0.018 0.000 0.882 136 Q CB 1.559 30.282 28.738 -0.026 0.000 1.275 136 Q HN 0.946 nan 8.270 nan 0.000 0.445 137 G N 2.435 111.192 108.800 -0.073 0.000 2.404 137 G HA2 0.132 4.092 3.960 -0.000 0.000 0.298 137 G HA3 0.132 4.092 3.960 -0.000 0.000 0.298 137 G C -1.872 172.968 174.900 -0.100 0.000 1.577 137 G CA -0.950 44.081 45.100 -0.115 0.000 0.847 137 G HN 0.638 nan 8.290 nan 0.000 0.598 138 D N 0.214 120.566 120.400 -0.080 0.000 2.412 138 D HA 0.170 4.810 4.640 -0.000 0.000 0.257 138 D C 1.452 177.733 176.300 -0.033 0.000 1.217 138 D CA -0.262 53.718 54.000 -0.033 0.000 0.897 138 D CB 0.632 41.425 40.800 -0.011 0.000 1.132 138 D HN 0.337 nan 8.370 nan 0.000 0.493 139 C N 2.574 121.889 119.300 0.025 0.000 2.491 139 C HA -0.033 4.427 4.460 -0.000 0.000 0.277 139 C C 2.376 177.506 174.990 0.232 0.000 1.455 139 C CA 0.723 59.804 59.018 0.105 0.000 1.758 139 C CB -1.513 26.305 27.740 0.130 0.000 1.745 139 C HN 0.721 nan 8.230 nan 0.000 0.558 140 S N 0.132 115.931 115.700 0.166 0.000 2.441 140 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 140 S C 0.295 175.005 174.600 0.184 0.000 1.043 140 S CA 0.313 58.621 58.200 0.180 0.000 0.948 140 S CB -0.372 62.907 63.200 0.131 0.000 0.810 140 S HN 0.604 nan 8.310 nan 0.000 0.504 141 D N 1.116 121.590 120.400 0.125 0.000 2.348 141 D HA 0.218 4.858 4.640 -0.000 0.000 0.253 141 D C 0.982 177.358 176.300 0.126 0.000 1.161 141 D CA -0.183 53.874 54.000 0.095 0.000 0.876 141 D CB 0.488 41.311 40.800 0.039 0.000 1.160 141 D HN 0.164 nan 8.370 nan 0.000 0.459 142 L N 2.829 124.137 121.223 0.142 0.000 2.191 142 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 142 L C 2.180 179.081 176.870 0.053 0.000 1.103 142 L CA 0.951 55.883 54.840 0.154 0.000 0.769 142 L CB -0.646 41.470 42.059 0.094 0.000 0.908 142 L HN 0.547 nan 8.230 nan 0.000 0.438 143 T N -1.134 113.439 114.554 0.033 0.000 2.737 143 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 143 T C 1.892 176.597 174.700 0.009 0.000 1.040 143 T CA 1.983 64.115 62.100 0.053 0.000 1.142 143 T CB -0.419 68.500 68.868 0.085 0.000 0.861 143 T HN 0.367 nan 8.240 nan 0.000 0.456 144 T N 1.586 116.018 114.554 -0.204 0.000 2.699 144 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 144 T C 1.469 175.822 174.700 -0.578 0.000 1.036 144 T CA 1.384 63.204 62.100 -0.468 0.000 1.147 144 T CB -0.499 67.892 68.868 -0.794 0.000 0.862 144 T HN 0.489 nan 8.240 nan 0.000 0.446 145 F N 0.950 120.682 119.950 -0.364 0.000 2.473 145 F HA 0.216 4.743 4.527 -0.000 0.000 0.294 145 F C 2.310 177.900 175.800 -0.349 0.000 1.103 145 F CA 0.239 57.842 58.000 -0.660 0.000 1.442 145 F CB -0.292 37.693 39.000 -1.693 0.000 1.097 145 F HN 0.160 nan 8.300 nan 0.000 0.547 146 E N -0.845 119.314 120.200 -0.069 0.000 2.427 146 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 146 E C 1.017 177.597 176.600 -0.032 0.000 1.028 146 E CA 0.655 57.093 56.400 0.065 0.000 0.864 146 E CB -0.222 29.483 29.700 0.008 0.000 0.813 146 E HN 0.535 nan 8.360 nan 0.000 0.514 147 H N -0.413 118.630 119.070 -0.045 0.000 2.548 147 H HA 0.104 4.660 4.556 -0.000 0.000 0.265 147 H C 0.216 175.507 175.328 -0.061 0.000 0.969 147 H CA -0.145 55.872 56.048 -0.052 0.000 1.155 147 H CB 0.443 30.150 29.762 -0.092 0.000 1.394 147 H HN -0.030 nan 8.280 nan 0.000 0.570 148 L N 1.819 123.072 121.223 0.050 0.000 2.417 148 L HA 0.159 4.499 4.340 -0.000 0.000 0.268 148 L C 0.602 177.535 176.870 0.104 0.000 1.158 148 L CA 0.367 55.221 54.840 0.025 0.000 0.819 148 L CB 0.660 42.786 42.059 0.111 0.000 1.112 148 L HN 0.300 nan 8.230 nan 0.000 0.458 149 R N 1.615 122.171 120.500 0.092 0.000 2.527 149 R HA 0.243 4.583 4.340 -0.000 0.000 0.243 149 R C -0.181 176.193 176.300 0.124 0.000 1.206 149 R CA -0.853 55.308 56.100 0.102 0.000 1.134 149 R CB 0.493 30.849 30.300 0.095 0.000 1.347 149 R HN 0.532 nan 8.270 nan 0.000 0.580 150 E N 1.469 121.733 120.200 0.107 0.000 2.376 150 E HA 0.085 4.435 4.350 -0.000 0.000 0.266 150 E C -0.699 175.973 176.600 0.121 0.000 1.009 150 E CA 0.169 56.638 56.400 0.116 0.000 0.902 150 E CB 0.525 30.279 29.700 0.089 0.000 0.972 150 E HN 0.256 nan 8.360 nan 0.000 0.439 151 M N 2.525 122.213 119.600 0.145 0.000 2.530 151 M HA 0.549 5.029 4.480 -0.000 0.000 0.307 151 M C -0.355 176.031 176.300 0.144 0.000 1.161 151 M CA -1.053 54.312 55.300 0.108 0.000 0.903 151 M CB 1.961 34.602 32.600 0.068 0.000 1.711 151 M HN 0.414 nan 8.290 nan 0.000 0.451 152 A N 0.655 123.534 122.820 0.100 0.000 2.332 152 A HA 0.586 4.906 4.320 -0.000 0.000 0.258 152 A C -0.990 176.642 177.584 0.079 0.000 1.087 152 A CA -0.081 52.051 52.037 0.158 0.000 0.802 152 A CB 0.020 19.070 19.000 0.083 0.000 1.042 152 A HN 0.858 nan 8.150 nan 0.000 0.489 153 H N -0.064 119.019 119.070 0.021 0.000 2.679 153 H HA 0.567 5.123 4.556 -0.000 0.000 0.367 153 H C -2.399 172.937 175.328 0.012 0.000 1.162 153 H CA -1.555 54.507 56.048 0.023 0.000 1.181 153 H CB 0.826 30.600 29.762 0.021 0.000 1.693 153 H HN 0.443 nan 8.280 nan 0.000 0.538 154 P HA 0.224 nan 4.420 nan 0.000 0.273 154 P C -1.041 176.249 177.300 -0.017 0.000 1.250 154 P CA -0.548 62.610 63.100 0.095 0.000 0.793 154 P CB 0.833 32.587 31.700 0.088 0.000 1.011 155 L N 0.473 121.686 121.223 -0.017 0.000 2.464 155 L HA 0.544 4.884 4.340 -0.000 0.000 0.266 155 L C -1.455 175.455 176.870 0.066 0.000 0.965 155 L CA -0.488 54.314 54.840 -0.064 0.000 0.833 155 L CB 1.307 43.234 42.059 -0.221 0.000 1.296 155 L HN 0.197 nan 8.230 nan 0.000 0.405 156 I N 4.381 124.964 120.570 0.021 0.000 2.378 156 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 156 I C -1.206 174.932 176.117 0.035 0.000 0.992 156 I CA -0.359 60.979 61.300 0.063 0.000 1.154 156 I CB 1.716 39.664 38.000 -0.086 0.000 1.315 156 I HN 0.465 nan 8.210 nan 0.000 0.448 157 F N 7.760 127.675 119.950 -0.058 0.000 2.449 157 F HA 0.634 5.161 4.527 -0.000 0.000 0.342 157 F C -0.717 174.893 175.800 -0.318 0.000 1.127 157 F CA -0.514 57.386 58.000 -0.166 0.000 0.975 157 F CB 0.940 39.868 39.000 -0.121 0.000 1.146 157 F HN 0.207 nan 8.300 nan 0.000 0.444 158 I N 5.037 125.363 120.570 -0.407 0.000 2.389 158 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 158 I C -1.130 174.784 176.117 -0.338 0.000 0.999 158 I CA -0.767 60.376 61.300 -0.262 0.000 1.129 158 I CB 1.722 39.628 38.000 -0.156 0.000 1.288 158 I HN 0.461 nan 8.210 nan 0.000 0.444 159 D N 5.431 125.670 120.400 -0.269 0.000 2.313 159 D HA 0.213 4.853 4.640 -0.000 0.000 0.239 159 D C 0.073 176.161 176.300 -0.353 0.000 1.142 159 D CA 0.003 53.850 54.000 -0.254 0.000 0.847 159 D CB 0.755 41.457 40.800 -0.163 0.000 1.082 159 D HN 0.335 nan 8.370 nan 0.000 0.480 160 N N 2.672 121.194 118.700 -0.297 0.000 2.238 160 N HA 0.208 4.948 4.740 -0.000 0.000 0.235 160 N C -0.004 175.484 175.510 -0.036 0.000 1.209 160 N CA 0.044 52.998 53.050 -0.161 0.000 0.879 160 N CB 1.429 39.924 38.487 0.013 0.000 1.136 160 N HN 0.463 nan 8.380 nan 0.000 0.517 161 A N -0.328 122.380 122.820 -0.187 0.000 1.997 161 A HA 0.152 4.472 4.320 -0.000 0.000 0.198 161 A C 0.231 178.021 177.584 0.344 0.000 1.449 161 A CA 0.332 52.469 52.037 0.168 0.000 0.908 161 A CB -0.094 18.974 19.000 0.114 0.000 0.984 161 A HN 0.459 nan 8.150 nan 0.000 0.487 162 H N -1.263 117.918 119.070 0.185 0.000 2.931 162 H HA -0.143 4.413 4.556 0.000 0.000 0.290 162 H C 0.147 175.693 175.328 0.364 0.000 1.264 162 H CA 0.426 56.650 56.048 0.294 0.000 1.140 162 H CB -2.114 27.748 29.762 0.166 0.000 1.343 162 H HN 0.930 nan 8.280 nan 0.000 0.403 163 A N 0.963 123.990 122.820 0.345 0.000 2.356 163 A HA 0.502 4.822 4.320 -0.000 0.000 0.310 163 A C 0.932 178.641 177.584 0.209 0.000 1.075 163 A CA 0.051 52.249 52.037 0.268 0.000 0.746 163 A CB 1.380 20.507 19.000 0.213 0.000 1.221 163 A HN 0.382 nan 8.150 nan 0.000 0.443 164 N N 1.316 120.116 118.700 0.167 0.000 2.721 164 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 164 N C 0.839 176.412 175.510 0.105 0.000 1.072 164 N CA 1.657 54.787 53.050 0.132 0.000 0.710 164 N CB -1.260 37.307 38.487 0.134 0.000 0.993 164 N HN 0.672 nan 8.380 nan 0.000 0.547 165 T N -1.281 113.308 114.554 0.058 0.000 2.867 165 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 165 T C 1.351 175.953 174.700 -0.162 0.000 1.057 165 T CA 1.509 63.608 62.100 -0.001 0.000 1.136 165 T CB -0.292 68.612 68.868 0.058 0.000 0.874 165 T HN 0.425 nan 8.240 nan 0.000 0.466 166 F N 1.609 121.571 119.950 0.020 0.000 2.234 166 F HA 0.065 4.592 4.527 -0.000 0.000 0.296 166 F C 2.480 178.305 175.800 0.043 0.000 1.089 166 F CA 0.360 58.348 58.000 -0.019 0.000 1.343 166 F CB -0.284 38.693 39.000 -0.038 0.000 1.040 166 F HN 0.078 nan 8.300 nan 0.000 0.498 167 N N 0.582 119.389 118.700 0.179 0.000 2.309 167 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 167 N C 1.902 177.472 175.510 0.100 0.000 1.018 167 N CA 1.115 54.243 53.050 0.130 0.000 0.876 167 N CB -0.180 38.367 38.487 0.101 0.000 0.972 167 N HN 0.309 nan 8.380 nan 0.000 0.434 168 I N 0.609 121.194 120.570 0.024 0.000 2.439 168 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 168 I C 2.312 178.405 176.117 -0.039 0.000 1.139 168 I CA 0.649 61.896 61.300 -0.090 0.000 1.438 168 I CB -0.064 37.839 38.000 -0.162 0.000 1.085 168 I HN 0.049 nan 8.210 nan 0.000 0.427 169 M N 0.350 119.834 119.600 -0.193 0.000 2.175 169 M HA -0.228 4.252 4.480 -0.000 0.000 0.264 169 M C 2.391 178.617 176.300 -0.123 0.000 1.063 169 M CA 1.691 56.636 55.300 -0.591 0.000 1.119 169 M CB -0.226 31.790 32.600 -0.972 0.000 1.377 169 M HN 0.111 nan 8.290 nan 0.000 0.415 170 K N -0.318 120.173 120.400 0.151 0.000 2.002 170 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 170 K C 1.895 178.537 176.600 0.071 0.000 1.048 170 K CA 1.890 58.282 56.287 0.175 0.000 0.930 170 K CB -0.453 32.133 32.500 0.142 0.000 0.714 170 K HN 0.434 nan 8.250 nan 0.000 0.438 171 W N 1.274 122.549 121.300 -0.042 0.000 2.338 171 W HA -0.216 4.444 4.660 -0.000 0.000 0.304 171 W C 1.885 178.395 176.519 -0.015 0.000 1.212 171 W CA 2.472 59.832 57.345 0.025 0.000 1.264 171 W CB -0.379 29.091 29.460 0.017 0.000 1.142 171 W HN 0.227 nan 8.180 nan 0.000 0.512 172 A N -0.306 122.481 122.820 -0.055 0.000 1.969 172 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 172 A C 1.978 179.360 177.584 -0.337 0.000 1.169 172 A CA 1.968 53.798 52.037 -0.344 0.000 0.635 172 A CB -1.024 17.874 19.000 -0.170 0.000 0.810 172 A HN 0.221 nan 8.150 nan 0.000 0.445 173 V N 0.419 120.194 119.914 -0.231 0.000 2.379 173 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 173 V C 1.816 177.753 176.094 -0.263 0.000 1.044 173 V CA 2.110 64.303 62.300 -0.178 0.000 1.036 173 V CB -0.603 31.178 31.823 -0.070 0.000 0.664 173 V HN 0.471 nan 8.190 nan 0.000 0.453 174 D N -1.232 118.938 120.400 -0.384 0.000 2.317 174 D HA -0.046 4.594 4.640 -0.000 0.000 0.211 174 D C 1.504 177.348 176.300 -0.760 0.000 0.966 174 D CA 1.172 54.827 54.000 -0.575 0.000 0.876 174 D CB -0.005 40.358 40.800 -0.729 0.000 0.927 174 D HN 0.645 nan 8.370 nan 0.000 0.519 175 H N -2.275 116.488 119.070 -0.511 0.000 3.540 175 H HA 0.240 4.796 4.556 -0.000 0.000 0.259 175 H C 0.912 175.937 175.328 -0.506 0.000 1.197 175 H CA -0.117 55.589 56.048 -0.569 0.000 1.136 175 H CB 1.399 30.618 29.762 -0.906 0.000 1.605 175 H HN -0.081 nan 8.280 nan 0.000 0.657 176 L N -0.472 120.537 121.223 -0.357 0.000 2.603 176 L HA 0.343 4.683 4.340 -0.000 0.000 0.189 176 L C -0.727 176.168 176.870 0.043 0.000 1.082 176 L CA 0.390 55.134 54.840 -0.160 0.000 0.921 176 L CB 0.237 42.128 42.059 -0.280 0.000 1.694 176 L HN -0.033 nan 8.230 nan 0.000 0.491 177 L N 2.326 123.528 121.223 -0.035 0.000 2.462 177 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 177 L C 0.074 176.977 176.870 0.055 0.000 1.166 177 L CA 0.423 55.292 54.840 0.048 0.000 0.880 177 L CB 0.163 42.222 42.059 0.001 0.000 1.142 177 L HN 0.327 nan 8.230 nan 0.000 0.473 178 E N 1.552 121.836 120.200 0.140 0.000 2.259 178 E HA 0.204 4.554 4.350 -0.000 0.000 0.257 178 E C -0.622 176.002 176.600 0.040 0.000 0.998 178 E CA -0.952 55.475 56.400 0.046 0.000 0.866 178 E CB 1.279 30.968 29.700 -0.018 0.000 1.220 178 E HN 0.492 nan 8.360 nan 0.000 0.415 179 E N -0.155 120.045 120.200 0.000 0.000 2.480 179 E HA 0.103 4.453 4.350 -0.000 0.000 0.258 179 E C 0.571 177.173 176.600 0.004 0.000 0.984 179 E CA 1.196 57.590 56.400 -0.010 0.000 0.930 179 E CB 0.114 29.801 29.700 -0.021 0.000 0.936 179 E HN 0.657 nan 8.360 nan 0.000 0.466 180 G N 3.743 112.526 108.800 -0.029 0.000 2.213 180 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 180 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 180 G C -0.279 174.587 174.900 -0.057 0.000 0.991 180 G CA 0.026 45.101 45.100 -0.041 0.000 0.629 180 G HN 0.650 nan 8.290 nan 0.000 0.517 181 D N 0.331 120.733 120.400 0.003 0.000 2.345 181 D HA 0.519 5.159 4.640 -0.000 0.000 0.247 181 D C 0.283 176.592 176.300 0.016 0.000 1.108 181 D CA 0.094 54.142 54.000 0.081 0.000 0.894 181 D CB 0.423 41.297 40.800 0.123 0.000 1.203 181 D HN 0.242 nan 8.370 nan 0.000 0.430 182 Y N 0.669 121.042 120.300 0.121 0.000 2.307 182 Y HA 0.373 4.923 4.550 -0.000 0.000 0.324 182 Y C -0.078 175.961 175.900 0.232 0.000 1.238 182 Y CA -0.627 57.569 58.100 0.159 0.000 1.280 182 Y CB 0.917 39.457 38.460 0.134 0.000 1.248 182 Y HN 0.246 nan 8.280 nan 0.000 0.508 183 F N 4.202 124.293 119.950 0.236 0.000 2.553 183 F HA 0.596 5.123 4.527 -0.000 0.000 0.335 183 F C -1.438 174.493 175.800 0.218 0.000 1.148 183 F CA -0.734 57.393 58.000 0.211 0.000 0.963 183 F CB 0.489 39.517 39.000 0.048 0.000 1.217 183 F HN 0.280 nan 8.300 nan 0.000 0.441 184 I N 7.700 128.362 120.570 0.154 0.000 2.382 184 I HA 0.354 4.524 4.170 -0.000 0.000 0.286 184 I C -0.662 175.519 176.117 0.108 0.000 1.002 184 I CA -0.637 60.784 61.300 0.201 0.000 1.135 184 I CB 1.843 39.959 38.000 0.194 0.000 1.288 184 I HN 0.471 nan 8.210 nan 0.000 0.448 185 I N 6.524 127.216 120.570 0.203 0.000 2.291 185 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 185 I C 0.340 176.527 176.117 0.116 0.000 1.050 185 I CA -0.306 61.082 61.300 0.146 0.000 1.245 185 I CB 0.394 38.542 38.000 0.247 0.000 1.405 185 I HN 0.532 nan 8.210 nan 0.000 0.478 186 E N 6.124 126.382 120.200 0.095 0.000 2.354 186 E HA 0.058 4.408 4.350 -0.000 0.000 0.269 186 E C -0.030 176.680 176.600 0.183 0.000 1.036 186 E CA -0.177 56.303 56.400 0.133 0.000 0.876 186 E CB 0.815 30.595 29.700 0.133 0.000 1.009 186 E HN 0.592 nan 8.360 nan 0.000 0.416 187 D N 0.765 121.218 120.400 0.089 0.000 3.031 187 D HA -0.274 4.366 4.640 -0.000 0.000 0.180 187 D C 1.158 177.434 176.300 -0.039 0.000 1.571 187 D CA 2.041 56.058 54.000 0.029 0.000 2.057 187 D CB -0.632 40.136 40.800 -0.053 0.000 1.356 187 D HN 0.420 nan 8.370 nan 0.000 0.442 188 M N 0.729 120.217 119.600 -0.186 0.000 2.435 188 M HA 0.266 4.746 4.480 -0.000 0.000 0.265 188 M C 2.104 178.057 176.300 -0.579 0.000 1.104 188 M CA 0.855 55.828 55.300 -0.545 0.000 1.140 188 M CB 0.004 32.080 32.600 -0.873 0.000 1.372 188 M HN 0.205 nan 8.290 nan 0.000 0.456 189 I N 0.805 121.189 120.570 -0.309 0.000 2.163 189 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 189 I C -0.742 175.247 176.117 -0.213 0.000 1.085 189 I CA 1.530 62.739 61.300 -0.152 0.000 1.347 189 I CB -1.467 36.608 38.000 0.126 0.000 1.044 189 I HN 0.209 nan 8.210 nan 0.000 0.408 190 P HA -0.168 nan 4.420 nan 0.000 0.219 190 P C 1.042 178.183 177.300 -0.265 0.000 1.146 190 P CA 1.523 64.522 63.100 -0.169 0.000 0.808 190 P CB -0.082 31.505 31.700 -0.189 0.000 0.779 191 Y N -2.486 117.658 120.300 -0.259 0.000 2.206 191 Y HA -0.093 4.457 4.550 -0.000 0.000 0.292 191 Y C 2.294 178.099 175.900 -0.157 0.000 1.123 191 Y CA 0.744 58.666 58.100 -0.297 0.000 1.142 191 Y CB -1.257 37.131 38.460 -0.120 0.000 1.006 191 Y HN -0.050 nan 8.280 nan 0.000 0.518 192 W N -0.987 120.357 121.300 0.072 0.000 2.350 192 W HA -0.275 4.385 4.660 -0.000 0.000 0.289 192 W C 2.327 178.775 176.519 -0.118 0.000 1.215 192 W CA 1.105 58.482 57.345 0.053 0.000 1.236 192 W CB -1.515 27.997 29.460 0.086 0.000 1.130 192 W HN 0.202 nan 8.180 nan 0.000 0.541 193 Y N 1.167 121.298 120.300 -0.280 0.000 2.337 193 Y HA -0.122 4.428 4.550 -0.000 0.000 0.293 193 Y C 2.669 178.485 175.900 -0.140 0.000 1.123 193 Y CA 1.888 59.837 58.100 -0.251 0.000 1.201 193 Y CB -0.521 37.745 38.460 -0.322 0.000 1.011 193 Y HN -0.200 nan 8.280 nan 0.000 0.545 194 R N -0.601 119.690 120.500 -0.349 0.000 2.066 194 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 194 R C 1.784 177.878 176.300 -0.344 0.000 1.131 194 R CA 2.275 58.077 56.100 -0.496 0.000 0.955 194 R CB -0.883 28.949 30.300 -0.780 0.000 0.851 194 R HN 0.527 nan 8.270 nan 0.000 0.432 195 Y N -2.104 118.199 120.300 0.005 0.000 2.436 195 Y HA 0.349 4.899 4.550 -0.000 0.000 0.288 195 Y C 0.691 176.609 175.900 0.030 0.000 1.112 195 Y CA 0.009 58.136 58.100 0.045 0.000 1.220 195 Y CB 0.502 39.041 38.460 0.132 0.000 1.073 195 Y HN 0.121 nan 8.280 nan 0.000 0.552 196 A N 0.406 123.328 122.820 0.170 0.000 3.370 196 A HA 0.318 4.638 4.320 -0.000 0.000 0.295 196 A C -2.111 175.520 177.584 0.078 0.000 1.030 196 A CA -1.059 51.040 52.037 0.103 0.000 0.883 196 A CB -0.029 19.042 19.000 0.120 0.000 1.191 196 A HN -0.045 nan 8.150 nan 0.000 0.507 197 P HA -0.225 nan 4.420 nan 0.000 0.216 197 P C 1.307 178.677 177.300 0.117 0.000 1.150 197 P CA 1.317 64.366 63.100 -0.084 0.000 0.837 197 P CB 0.433 31.918 31.700 -0.359 0.000 0.786 198 Q N -0.870 118.947 119.800 0.028 0.000 2.096 198 Q HA 0.024 4.364 4.340 -0.000 0.000 0.197 198 Q C 2.438 178.393 176.000 -0.075 0.000 0.964 198 Q CA 0.793 56.599 55.803 0.006 0.000 0.838 198 Q CB -0.402 28.324 28.738 -0.019 0.000 0.906 198 Q HN 0.169 nan 8.270 nan 0.000 0.444 199 L N -0.422 120.703 121.223 -0.163 0.000 2.027 199 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 199 L C 2.240 178.733 176.870 -0.629 0.000 1.074 199 L CA 1.003 55.539 54.840 -0.507 0.000 0.745 199 L CB -0.463 41.269 42.059 -0.545 0.000 0.898 199 L HN 0.309 nan 8.230 nan 0.000 0.433 200 F N 0.711 120.481 119.950 -0.301 0.000 2.095 200 F HA -0.275 4.252 4.527 0.000 0.000 0.298 200 F C 2.669 178.483 175.800 0.023 0.000 1.104 200 F CA 1.901 59.868 58.000 -0.054 0.000 1.232 200 F CB -0.288 38.871 39.000 0.265 0.000 0.987 200 F HN -0.068 nan 8.300 nan 0.000 0.475 201 S N -0.212 115.525 115.700 0.062 0.000 2.370 201 S HA -0.273 4.197 4.470 -0.000 0.000 0.226 201 S C 1.990 176.529 174.600 -0.101 0.000 1.033 201 S CA 1.559 59.759 58.200 -0.000 0.000 1.011 201 S CB -0.493 62.792 63.200 0.142 0.000 0.852 201 S HN 0.581 nan 8.310 nan 0.000 0.457 202 E N -0.202 119.926 120.200 -0.120 0.000 2.072 202 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 202 E C 1.668 178.267 176.600 -0.001 0.000 0.985 202 E CA 1.056 57.417 56.400 -0.065 0.000 0.801 202 E CB -0.129 29.531 29.700 -0.068 0.000 0.750 202 E HN 0.713 nan 8.360 nan 0.000 0.452 203 Y N -0.039 120.065 120.300 -0.328 0.000 2.220 203 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 203 Y C 2.479 178.223 175.900 -0.260 0.000 1.129 203 Y CA 0.078 57.888 58.100 -0.483 0.000 1.161 203 Y CB 0.111 37.909 38.460 -1.103 0.000 0.997 203 Y HN 0.122 nan 8.280 nan 0.000 0.522 204 L N -0.482 120.625 121.223 -0.194 0.000 2.093 204 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 204 L C 2.494 179.418 176.870 0.092 0.000 1.085 204 L CA 1.426 56.233 54.840 -0.054 0.000 0.755 204 L CB -0.809 41.028 42.059 -0.369 0.000 0.904 204 L HN 0.286 nan 8.230 nan 0.000 0.435 205 G N -1.108 107.691 108.800 -0.001 0.000 2.471 205 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 205 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 205 G C 1.607 176.511 174.900 0.007 0.000 1.125 205 G CA 0.642 45.749 45.100 0.011 0.000 0.775 205 G HN 0.500 nan 8.290 nan 0.000 0.548 206 A N 0.278 123.092 122.820 -0.011 0.000 2.067 206 A HA 0.250 4.570 4.320 -0.000 0.000 0.219 206 A C 1.445 178.855 177.584 -0.290 0.000 1.158 206 A CA 0.499 52.432 52.037 -0.172 0.000 0.661 206 A CB -0.333 18.496 19.000 -0.285 0.000 0.801 206 A HN 0.300 nan 8.150 nan 0.000 0.452 207 F N 0.074 119.978 119.950 -0.076 0.000 2.660 207 F HA 0.174 4.701 4.527 -0.000 0.000 0.297 207 F C 1.826 177.590 175.800 -0.060 0.000 1.132 207 F CA 0.066 58.023 58.000 -0.073 0.000 1.372 207 F CB -0.020 38.938 39.000 -0.071 0.000 1.003 207 F HN 0.298 nan 8.300 nan 0.000 0.524 208 R N -0.823 119.716 120.500 0.065 0.000 2.189 208 R HA -0.034 4.306 4.340 -0.000 0.000 0.218 208 R C 0.779 177.086 176.300 0.012 0.000 1.074 208 R CA 1.375 57.497 56.100 0.037 0.000 0.991 208 R CB -0.513 29.794 30.300 0.012 0.000 0.883 208 R HN 0.042 nan 8.270 nan 0.000 0.457 209 D N 0.480 120.873 120.400 -0.011 0.000 2.347 209 D HA -0.032 4.608 4.640 -0.000 0.000 0.213 209 D C 1.576 177.864 176.300 -0.019 0.000 0.985 209 D CA 1.141 55.125 54.000 -0.025 0.000 0.879 209 D CB 0.816 41.586 40.800 -0.050 0.000 0.919 209 D HN 0.350 nan 8.370 nan 0.000 0.526 210 V N -3.278 116.639 119.914 0.005 0.000 3.480 210 V HA 0.334 4.454 4.120 -0.000 0.000 0.263 210 V C 0.431 176.537 176.094 0.019 0.000 1.442 210 V CA -0.171 62.133 62.300 0.006 0.000 1.053 210 V CB 0.560 32.388 31.823 0.008 0.000 0.846 210 V HN -0.138 nan 8.190 nan 0.000 0.440 211 L N 1.935 123.187 121.223 0.048 0.000 2.388 211 L HA 0.828 5.168 4.340 -0.000 0.000 0.264 211 L C -0.407 176.478 176.870 0.025 0.000 0.998 211 L CA -0.262 54.591 54.840 0.022 0.000 0.817 211 L CB 2.383 44.444 42.059 0.005 0.000 1.338 211 L HN 0.364 nan 8.230 nan 0.000 0.414 212 S N 1.928 117.633 115.700 0.009 0.000 2.568 212 S HA 0.631 5.101 4.470 -0.000 0.000 0.293 212 S C -0.641 173.979 174.600 0.034 0.000 1.089 212 S CA -0.857 57.353 58.200 0.018 0.000 0.945 212 S CB 2.037 65.239 63.200 0.003 0.000 1.077 212 S HN 0.673 nan 8.310 nan 0.000 0.485 213 M N 2.998 122.629 119.600 0.052 0.000 2.194 213 M HA 0.235 4.715 4.480 -0.000 0.000 0.347 213 M C -0.617 175.727 176.300 0.073 0.000 1.439 213 M CA -0.108 55.239 55.300 0.079 0.000 1.131 213 M CB 0.206 32.855 32.600 0.081 0.000 1.733 213 M HN 0.794 nan 8.290 nan 0.000 0.467 214 D N 5.742 126.210 120.400 0.113 0.000 2.344 214 D HA 0.060 4.700 4.640 -0.000 0.000 0.253 214 D C 0.692 177.043 176.300 0.085 0.000 1.255 214 D CA -0.049 54.021 54.000 0.118 0.000 0.894 214 D CB 0.710 41.668 40.800 0.264 0.000 1.067 214 D HN 0.676 nan 8.370 nan 0.000 0.492 215 M N 3.666 123.277 119.600 0.019 0.000 2.562 215 M HA -0.059 4.421 4.480 -0.000 0.000 0.257 215 M C 1.631 177.893 176.300 -0.063 0.000 1.099 215 M CA 0.231 55.529 55.300 -0.004 0.000 1.099 215 M CB -0.534 32.061 32.600 -0.009 0.000 1.427 215 M HN 0.403 nan 8.290 nan 0.000 0.489 216 L N -0.758 120.364 121.223 -0.168 0.000 2.201 216 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 216 L C 1.487 178.107 176.870 -0.416 0.000 1.105 216 L CA 1.881 56.503 54.840 -0.362 0.000 0.775 216 L CB -0.371 41.333 42.059 -0.592 0.000 0.913 216 L HN 0.250 nan 8.230 nan 0.000 0.440 217 Y N -2.850 117.479 120.300 0.048 0.000 2.483 217 Y HA 0.322 4.872 4.550 -0.000 0.000 0.258 217 Y C 2.240 178.140 175.900 0.000 0.000 1.083 217 Y CA 0.161 58.266 58.100 0.010 0.000 1.283 217 Y CB -0.208 38.246 38.460 -0.010 0.000 1.178 217 Y HN 0.095 nan 8.280 nan 0.000 0.515 218 A N 0.607 123.514 122.820 0.145 0.000 1.969 218 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 218 A C 1.378 179.000 177.584 0.062 0.000 1.169 218 A CA 1.558 53.658 52.037 0.106 0.000 0.635 218 A CB -0.353 18.705 19.000 0.096 0.000 0.810 218 A HN 0.321 nan 8.150 nan 0.000 0.445 219 N N -0.579 118.148 118.700 0.046 0.000 2.279 219 N HA 0.329 5.069 4.740 -0.000 0.000 0.226 219 N C 0.838 176.362 175.510 0.023 0.000 1.126 219 N CA 0.759 53.824 53.050 0.025 0.000 0.846 219 N CB 0.633 39.128 38.487 0.013 0.000 1.050 219 N HN 0.444 nan 8.380 nan 0.000 0.502 220 A N -0.255 122.587 122.820 0.037 0.000 2.252 220 A HA 0.223 4.543 4.320 -0.000 0.000 0.213 220 A C 0.910 178.497 177.584 0.006 0.000 1.188 220 A CA 0.195 52.253 52.037 0.036 0.000 0.863 220 A CB 0.318 19.372 19.000 0.089 0.000 0.893 220 A HN 0.204 nan 8.150 nan 0.000 0.495 221 S N -1.514 114.181 115.700 -0.008 0.000 2.570 221 S HA 0.391 4.861 4.470 -0.000 0.000 0.270 221 S C 0.719 175.310 174.600 -0.016 0.000 1.149 221 S CA 0.470 58.654 58.200 -0.027 0.000 0.837 221 S CB 1.068 64.233 63.200 -0.059 0.000 1.124 221 S HN 0.744 nan 8.310 nan 0.000 0.465 222 S N 1.390 117.082 115.700 -0.015 0.000 2.428 222 S HA -0.084 4.386 4.470 -0.000 0.000 0.230 222 S C 1.464 176.070 174.600 0.011 0.000 1.014 222 S CA 0.901 59.100 58.200 -0.001 0.000 0.957 222 S CB -0.638 62.564 63.200 0.004 0.000 0.784 222 S HN 0.758 nan 8.310 nan 0.000 0.499 223 Q N 0.458 120.260 119.800 0.002 0.000 2.137 223 Q HA 0.242 4.582 4.340 -0.000 0.000 0.198 223 Q C 1.920 177.936 176.000 0.027 0.000 0.960 223 Q CA 1.036 56.850 55.803 0.018 0.000 0.847 223 Q CB -0.203 28.538 28.738 0.004 0.000 0.915 223 Q HN 0.551 nan 8.270 nan 0.000 0.448 224 L N 0.454 121.679 121.223 0.003 0.000 2.529 224 L HA 0.063 4.403 4.340 -0.000 0.000 0.223 224 L C 0.350 177.240 176.870 0.034 0.000 1.113 224 L CA -0.414 54.432 54.840 0.010 0.000 0.861 224 L CB -0.026 41.998 42.059 -0.058 0.000 1.012 224 L HN 0.126 nan 8.230 nan 0.000 0.461 225 D N 2.317 122.731 120.400 0.024 0.000 3.988 225 D HA -0.194 4.446 4.640 -0.000 0.000 0.201 225 D C 0.736 177.061 176.300 0.042 0.000 1.147 225 D CA 0.826 54.840 54.000 0.024 0.000 0.749 225 D CB 0.207 41.011 40.800 0.007 0.000 1.190 225 D HN 0.166 nan 8.370 nan 0.000 0.621 226 R N 1.362 121.894 120.500 0.054 0.000 3.953 226 R HA -0.198 4.142 4.340 -0.000 0.000 0.340 226 R C 0.997 177.374 176.300 0.128 0.000 1.195 226 R CA 1.025 57.169 56.100 0.073 0.000 0.929 226 R CB -1.807 28.516 30.300 0.038 0.000 1.402 226 R HN 0.487 nan 8.270 nan 0.000 0.540 227 G N -0.381 108.501 108.800 0.135 0.000 4.110 227 G HA2 0.359 4.319 3.960 -0.000 0.000 0.292 227 G HA3 0.359 4.319 3.960 -0.000 0.000 0.292 227 G C -0.202 174.817 174.900 0.199 0.000 1.020 227 G CA -0.114 45.096 45.100 0.182 0.000 0.808 227 G HN 0.049 nan 8.290 nan 0.000 0.474 228 V N 2.936 122.965 119.914 0.193 0.000 2.304 228 V HA 0.414 4.534 4.120 -0.000 0.000 0.262 228 V C 0.019 176.280 176.094 0.280 0.000 1.061 228 V CA -0.352 62.100 62.300 0.253 0.000 0.872 228 V CB 0.491 32.465 31.823 0.253 0.000 1.077 228 V HN 0.200 nan 8.190 nan 0.000 0.480 229 L N 6.057 127.453 121.223 0.289 0.000 2.334 229 L HA 0.824 5.164 4.340 -0.000 0.000 0.272 229 L C 0.187 177.132 176.870 0.126 0.000 1.020 229 L CA -0.847 54.106 54.840 0.189 0.000 0.812 229 L CB 1.640 43.790 42.059 0.152 0.000 1.264 229 L HN 0.675 nan 8.230 nan 0.000 0.439 230 R N 0.343 120.810 120.500 -0.055 0.000 2.817 230 R HA 0.514 4.854 4.340 -0.000 0.000 0.268 230 R C -0.750 175.474 176.300 -0.126 0.000 1.027 230 R CA -1.120 54.839 56.100 -0.236 0.000 0.928 230 R CB 1.447 31.300 30.300 -0.746 0.000 1.228 230 R HN 0.339 nan 8.270 nan 0.000 0.469 231 R N 1.763 122.193 120.500 -0.117 0.000 2.891 231 R HA 0.312 4.652 4.340 -0.000 0.000 0.248 231 R C -1.390 174.871 176.300 -0.065 0.000 1.439 231 R CA -0.057 56.006 56.100 -0.061 0.000 1.288 231 R CB -0.180 30.099 30.300 -0.035 0.000 1.212 231 R HN 0.465 nan 8.270 nan 0.000 0.605 232 V N 1.672 121.552 119.914 -0.057 0.000 2.891 232 V HA 0.372 4.492 4.120 -0.000 0.000 0.304 232 V C -0.258 175.818 176.094 -0.030 0.000 1.171 232 V CA -1.299 60.972 62.300 -0.047 0.000 0.943 232 V CB 1.950 33.737 31.823 -0.060 0.000 1.037 232 V HN 0.661 nan 8.190 nan 0.000 0.427 233 A N 2.719 125.525 122.820 -0.024 0.000 2.407 233 A HA 0.843 5.163 4.320 -0.000 0.000 0.248 233 A C 0.442 178.019 177.584 -0.013 0.000 1.082 233 A CA 0.637 52.664 52.037 -0.018 0.000 0.785 233 A CB 0.592 19.581 19.000 -0.018 0.000 1.020 233 A HN 1.615 nan 8.150 nan 0.000 0.489 234 A N 0.000 122.815 122.820 -0.008 0.000 2.254 234 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 234 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 234 A CB 0.000 19.000 19.000 0.000 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486