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 3m85_1_E DATA FIRST_RESID 6 DATA SEQUENCE EKPEKLIVDG LRLDGRKFDE LRPIKIEASV LKRADGSCYL EMGKNKVIAA DATA SEQUENCE VFGPREVHPE HLQDPSKAII RYRYNMAPFS VEERKRPGPD RRSIEISKVS DATA SEQUENCE KEAFEAVIMK ELFPRSAIDI FVEVLQADAG SRTACLNAAS VALVDAGVPM DATA SEQUENCE KGMITSVAVG KADGQLVLDP MKEEDNFGEA DMPFAFLIRN GKIESIALLQ DATA SEQUENCE MDGRMTRDEV KQAIELAKKG ALQIYEMQRE AILRRYIEVG EEMDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.578 176.600 -0.037 0.000 1.382 6 E CA 0.000 56.423 56.400 0.038 0.000 0.976 6 E CB 0.000 29.703 29.700 0.004 0.000 0.812 7 K N 0.478 120.708 120.400 -0.283 0.000 2.185 7 K HA 0.619 4.939 4.320 -0.001 0.000 0.269 7 K C -2.047 174.214 176.600 -0.564 0.000 0.987 7 K CA -1.615 54.115 56.287 -0.928 0.000 0.865 7 K CB 1.676 33.388 32.500 -1.314 0.000 1.090 7 K HN -0.075 nan 8.250 nan 0.000 0.450 8 P HA -0.305 nan 4.420 nan 0.000 0.220 8 P C 0.148 177.327 177.300 -0.203 0.000 1.144 8 P CA 1.864 64.827 63.100 -0.229 0.000 0.800 8 P CB -0.020 31.602 31.700 -0.131 0.000 0.772 9 E N -3.115 116.912 120.200 -0.289 0.000 5.016 9 E HA -0.407 3.943 4.350 -0.001 0.000 0.207 9 E C 1.534 178.083 176.600 -0.086 0.000 0.988 9 E CA 1.824 58.121 56.400 -0.171 0.000 1.638 9 E CB -1.767 27.858 29.700 -0.125 0.000 1.784 9 E HN 0.092 nan 8.360 nan 0.000 0.368 10 K N 0.870 121.229 120.400 -0.068 0.000 2.141 10 K HA 0.281 4.601 4.320 -0.001 0.000 0.202 10 K C 1.941 178.540 176.600 -0.002 0.000 1.045 10 K CA 1.254 57.525 56.287 -0.027 0.000 0.971 10 K CB -0.040 32.447 32.500 -0.021 0.000 0.795 10 K HN 0.418 nan 8.250 nan 0.000 0.459 11 L N -0.832 120.394 121.223 0.004 0.000 4.698 11 L HA -0.359 3.981 4.340 -0.001 0.000 0.053 11 L C 0.426 177.318 176.870 0.038 0.000 3.624 11 L CA 1.397 56.260 54.840 0.038 0.000 1.214 11 L CB -1.343 40.751 42.059 0.059 0.000 3.190 11 L HN 0.089 nan 8.230 nan 0.000 0.946 12 I N 1.575 122.170 120.570 0.042 0.000 2.533 12 I HA 0.222 4.391 4.170 -0.001 0.000 0.284 12 I C -0.034 176.101 176.117 0.030 0.000 1.109 12 I CA 0.142 61.468 61.300 0.042 0.000 1.412 12 I CB 0.957 38.986 38.000 0.047 0.000 1.396 12 I HN 0.054 nan 8.210 nan 0.000 0.543 13 V N 5.289 125.221 119.914 0.029 0.000 2.709 13 V HA 0.216 4.336 4.120 -0.001 0.000 0.308 13 V C 0.003 176.112 176.094 0.024 0.000 1.062 13 V CA -0.585 61.728 62.300 0.021 0.000 0.901 13 V CB 1.818 33.650 31.823 0.016 0.000 1.003 13 V HN 0.789 nan 8.190 nan 0.000 0.425 14 D N 3.548 123.960 120.400 0.021 0.000 2.733 14 D HA -0.215 4.425 4.640 -0.001 0.000 0.232 14 D C 1.392 177.711 176.300 0.031 0.000 1.161 14 D CA 1.836 55.849 54.000 0.022 0.000 0.653 14 D CB -0.823 39.988 40.800 0.018 0.000 1.052 14 D HN 1.464 nan 8.370 nan 0.000 0.424 15 G N -1.493 107.329 108.800 0.037 0.000 2.189 15 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.267 15 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.267 15 G C 0.351 175.291 174.900 0.066 0.000 0.975 15 G CA 0.723 45.856 45.100 0.054 0.000 0.644 15 G HN 0.498 nan 8.290 nan 0.000 0.537 16 L N -0.180 121.074 121.223 0.051 0.000 2.381 16 L HA 0.604 4.943 4.340 -0.001 0.000 0.268 16 L C 0.905 177.802 176.870 0.045 0.000 0.997 16 L CA -1.291 53.579 54.840 0.049 0.000 0.818 16 L CB 1.739 43.819 42.059 0.036 0.000 1.310 16 L HN 0.107 nan 8.230 nan 0.000 0.416 17 R N 0.993 121.523 120.500 0.049 0.000 2.652 17 R HA 0.212 4.552 4.340 -0.001 0.000 0.272 17 R C 0.775 177.099 176.300 0.040 0.000 1.162 17 R CA -0.809 55.321 56.100 0.050 0.000 1.199 17 R CB 0.510 30.845 30.300 0.058 0.000 1.166 17 R HN 0.376 nan 8.270 nan 0.000 0.597 18 L N 1.422 122.671 121.223 0.042 0.000 2.549 18 L HA -0.167 4.172 4.340 -0.001 0.000 0.230 18 L C 1.049 177.939 176.870 0.034 0.000 1.162 18 L CA 1.689 56.551 54.840 0.036 0.000 0.834 18 L CB -0.528 41.556 42.059 0.042 0.000 0.947 18 L HN 0.704 nan 8.230 nan 0.000 0.452 19 D N -3.298 117.123 120.400 0.035 0.000 2.469 19 D HA 0.193 4.833 4.640 -0.001 0.000 0.213 19 D C 1.455 177.770 176.300 0.025 0.000 1.135 19 D CA 0.683 54.701 54.000 0.030 0.000 0.834 19 D CB 0.217 41.036 40.800 0.033 0.000 1.009 19 D HN 0.087 nan 8.370 nan 0.000 0.507 20 G N 0.918 109.733 108.800 0.026 0.000 2.175 20 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.244 20 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.244 20 G C 0.325 175.236 174.900 0.018 0.000 0.982 20 G CA -0.118 44.994 45.100 0.021 0.000 0.641 20 G HN 0.409 nan 8.290 nan 0.000 0.527 21 R N 0.504 121.015 120.500 0.018 0.000 2.774 21 R HA 0.448 4.787 4.340 -0.001 0.000 0.269 21 R C 0.735 177.041 176.300 0.010 0.000 1.068 21 R CA 0.560 56.664 56.100 0.007 0.000 1.180 21 R CB 0.310 30.615 30.300 0.008 0.000 1.077 21 R HN 0.517 nan 8.270 nan 0.000 0.513 22 K N 0.253 120.641 120.400 -0.021 0.000 2.148 22 K HA 0.147 4.466 4.320 -0.001 0.000 0.239 22 K C 0.928 177.510 176.600 -0.031 0.000 1.018 22 K CA -0.615 55.660 56.287 -0.019 0.000 0.923 22 K CB 0.145 32.600 32.500 -0.076 0.000 1.117 22 K HN 0.573 nan 8.250 nan 0.000 0.477 23 F N 0.079 120.039 119.950 0.016 0.000 2.236 23 F HA -0.139 4.387 4.527 -0.001 0.000 0.302 23 F C 0.454 176.265 175.800 0.017 0.000 1.073 23 F CA 1.006 59.017 58.000 0.018 0.000 1.336 23 F CB -0.246 38.764 39.000 0.015 0.000 1.040 23 F HN 0.606 nan 8.300 nan 0.000 0.507 24 D N -0.431 119.475 120.400 -0.822 0.000 2.623 24 D HA 0.141 4.780 4.640 -0.001 0.000 0.252 24 D C -0.464 175.660 176.300 -0.294 0.000 1.294 24 D CA -0.254 53.404 54.000 -0.570 0.000 0.824 24 D CB -0.645 39.615 40.800 -0.900 0.000 1.070 24 D HN 0.498 nan 8.370 nan 0.000 0.487 25 E N 1.041 121.127 120.200 -0.189 0.000 2.133 25 E HA 0.320 4.669 4.350 -0.001 0.000 0.274 25 E C 0.003 176.574 176.600 -0.048 0.000 0.930 25 E CA -0.662 55.672 56.400 -0.110 0.000 0.770 25 E CB 1.586 31.230 29.700 -0.093 0.000 1.104 25 E HN 0.196 nan 8.360 nan 0.000 0.403 26 L N 3.328 124.533 121.223 -0.031 0.000 2.473 26 L HA 0.206 4.545 4.340 -0.001 0.000 0.268 26 L C 1.025 177.897 176.870 0.003 0.000 1.215 26 L CA -0.021 54.817 54.840 -0.002 0.000 0.823 26 L CB 0.132 42.195 42.059 0.007 0.000 1.099 26 L HN 0.414 nan 8.230 nan 0.000 0.483 27 R N 1.248 121.757 120.500 0.016 0.000 2.707 27 R HA 0.232 4.572 4.340 -0.001 0.000 0.270 27 R C -2.243 174.067 176.300 0.016 0.000 1.083 27 R CA -1.564 54.546 56.100 0.018 0.000 1.182 27 R CB -0.393 29.922 30.300 0.025 0.000 1.084 27 R HN 0.359 nan 8.270 nan 0.000 0.528 28 P HA 0.037 nan 4.420 nan 0.000 0.266 28 P C -0.652 176.659 177.300 0.018 0.000 1.215 28 P CA 0.629 63.739 63.100 0.017 0.000 0.763 28 P CB 0.341 32.053 31.700 0.019 0.000 0.806 29 I N 3.561 124.141 120.570 0.017 0.000 2.441 29 I HA 0.348 4.518 4.170 -0.001 0.000 0.295 29 I C 0.631 176.759 176.117 0.019 0.000 0.994 29 I CA -0.708 60.601 61.300 0.015 0.000 1.144 29 I CB 1.688 39.698 38.000 0.015 0.000 1.314 29 I HN 0.153 nan 8.210 nan 0.000 0.445 30 K N 6.327 126.739 120.400 0.020 0.000 2.267 30 K HA 0.758 5.078 4.320 -0.001 0.000 0.246 30 K C -1.198 175.419 176.600 0.029 0.000 0.954 30 K CA -0.741 55.572 56.287 0.043 0.000 0.824 30 K CB 2.342 34.897 32.500 0.093 0.000 1.167 30 K HN 0.479 nan 8.250 nan 0.000 0.431 31 I N 2.490 123.090 120.570 0.050 0.000 2.605 31 I HA 0.103 4.273 4.170 -0.001 0.000 0.276 31 I C -0.761 175.397 176.117 0.068 0.000 1.161 31 I CA -0.524 60.801 61.300 0.042 0.000 1.064 31 I CB 1.658 39.667 38.000 0.014 0.000 1.238 31 I HN 0.358 nan 8.210 nan 0.000 0.487 32 E N 4.125 124.399 120.200 0.123 0.000 2.259 32 E HA 0.619 4.968 4.350 -0.001 0.000 0.281 32 E C -0.350 176.297 176.600 0.078 0.000 1.027 32 E CA -0.171 56.293 56.400 0.107 0.000 0.838 32 E CB 2.226 32.013 29.700 0.146 0.000 1.066 32 E HN 0.629 nan 8.360 nan 0.000 0.401 33 A N 2.446 125.294 122.820 0.045 0.000 2.295 33 A HA 0.382 4.701 4.320 -0.001 0.000 0.318 33 A C 0.347 177.944 177.584 0.020 0.000 1.134 33 A CA 0.008 52.063 52.037 0.029 0.000 0.827 33 A CB 0.917 19.928 19.000 0.018 0.000 1.136 33 A HN 0.686 nan 8.150 nan 0.000 0.493 34 S N 0.019 115.723 115.700 0.006 0.000 3.572 34 S HA -0.153 4.317 4.470 -0.001 0.000 0.394 34 S C 0.698 175.296 174.600 -0.003 0.000 0.923 34 S CA 1.056 59.251 58.200 -0.008 0.000 1.291 34 S CB -1.768 61.426 63.200 -0.010 0.000 0.914 34 S HN 2.161 nan 8.310 nan 0.000 0.545 35 V N 0.764 120.681 119.914 0.006 0.000 2.825 35 V HA 0.418 4.537 4.120 -0.001 0.000 0.246 35 V C 1.040 177.129 176.094 -0.008 0.000 1.068 35 V CA 0.677 62.979 62.300 0.003 0.000 1.088 35 V CB -0.211 31.627 31.823 0.024 0.000 0.733 35 V HN 0.588 nan 8.190 nan 0.000 0.468 36 L N 1.867 123.083 121.223 -0.013 0.000 2.349 36 L HA 0.343 4.682 4.340 -0.001 0.000 0.275 36 L C 1.526 178.378 176.870 -0.029 0.000 1.115 36 L CA 0.016 54.845 54.840 -0.018 0.000 0.820 36 L CB 1.268 43.313 42.059 -0.022 0.000 1.135 36 L HN 0.251 nan 8.230 nan 0.000 0.445 37 K N 2.270 122.661 120.400 -0.016 0.000 2.137 37 K HA -0.009 4.310 4.320 -0.001 0.000 0.202 37 K C 1.817 178.412 176.600 -0.008 0.000 1.052 37 K CA 0.558 56.837 56.287 -0.014 0.000 0.961 37 K CB 0.313 32.809 32.500 -0.007 0.000 0.741 37 K HN 0.491 nan 8.250 nan 0.000 0.452 38 R N 0.726 121.233 120.500 0.012 0.000 2.127 38 R HA 0.178 4.518 4.340 -0.001 0.000 0.217 38 R C 0.766 177.106 176.300 0.066 0.000 1.074 38 R CA 0.647 56.781 56.100 0.056 0.000 0.991 38 R CB -0.448 29.908 30.300 0.093 0.000 0.895 38 R HN 0.217 nan 8.270 nan 0.000 0.450 39 A N 1.084 123.863 122.820 -0.068 0.000 2.313 39 A HA 0.116 4.435 4.320 -0.001 0.000 0.261 39 A C 0.398 177.792 177.584 -0.317 0.000 1.090 39 A CA -0.261 51.508 52.037 -0.446 0.000 0.807 39 A CB 0.327 18.925 19.000 -0.670 0.000 1.055 39 A HN 0.045 nan 8.150 nan 0.000 0.492 40 D N -0.212 119.937 120.400 -0.417 0.000 2.183 40 D HA 0.255 4.895 4.640 -0.001 0.000 0.203 40 D C 0.820 177.008 176.300 -0.188 0.000 0.969 40 D CA 2.045 55.914 54.000 -0.218 0.000 0.842 40 D CB 0.087 40.777 40.800 -0.182 0.000 0.957 40 D HN 0.751 nan 8.370 nan 0.000 0.484 41 G N -1.078 107.573 108.800 -0.249 0.000 2.759 41 G HA2 0.524 4.484 3.960 -0.001 0.000 0.297 41 G HA3 0.524 4.484 3.960 -0.001 0.000 0.297 41 G C -0.971 173.825 174.900 -0.172 0.000 1.434 41 G CA -0.330 44.672 45.100 -0.163 0.000 0.980 41 G HN 0.103 nan 8.290 nan 0.000 0.531 42 S N -1.501 114.137 115.700 -0.103 0.000 2.720 42 S HA 0.845 5.314 4.470 -0.001 0.000 0.287 42 S C -0.952 173.634 174.600 -0.023 0.000 1.168 42 S CA -0.663 57.494 58.200 -0.071 0.000 0.832 42 S CB 1.835 65.002 63.200 -0.054 0.000 1.166 42 S HN 2.221 nan 8.310 nan 0.000 0.493 43 C N 1.149 120.456 119.300 0.012 0.000 3.135 43 C HA 0.548 5.007 4.460 -0.001 0.000 0.428 43 C C -1.610 173.433 174.990 0.088 0.000 0.972 43 C CA -0.606 58.438 59.018 0.043 0.000 1.218 43 C CB -0.437 27.313 27.740 0.016 0.000 1.595 43 C HN 1.025 nan 8.230 nan 0.000 0.576 44 Y N 6.408 126.708 120.300 -0.000 0.000 2.320 44 Y HA 0.803 5.352 4.550 -0.001 0.000 0.324 44 Y C -0.610 175.299 175.900 0.015 0.000 1.190 44 Y CA -0.585 57.520 58.100 0.008 0.000 1.215 44 Y CB 1.313 39.776 38.460 0.004 0.000 1.221 44 Y HN 0.850 nan 8.280 nan 0.000 0.486 45 L N 5.253 126.010 121.223 -0.777 0.000 2.737 45 L HA 0.410 4.749 4.340 -0.001 0.000 0.261 45 L C -1.860 174.673 176.870 -0.562 0.000 0.949 45 L CA -0.844 53.721 54.840 -0.458 0.000 0.952 45 L CB 1.561 43.517 42.059 -0.172 0.000 1.337 45 L HN 0.780 nan 8.230 nan 0.000 0.430 46 E N 5.126 125.095 120.200 -0.385 0.000 2.266 46 E HA 0.621 4.970 4.350 -0.001 0.000 0.277 46 E C -0.745 175.809 176.600 -0.076 0.000 1.018 46 E CA -0.481 55.807 56.400 -0.187 0.000 0.840 46 E CB 2.185 31.869 29.700 -0.025 0.000 1.082 46 E HN 0.693 nan 8.360 nan 0.000 0.395 47 M N 2.419 121.995 119.600 -0.039 0.000 2.149 47 M HA 0.338 4.817 4.480 -0.001 0.000 0.273 47 M C 0.228 176.536 176.300 0.013 0.000 0.972 47 M CA 0.036 55.334 55.300 -0.003 0.000 0.984 47 M CB 1.082 33.687 32.600 0.008 0.000 1.699 47 M HN 0.732 nan 8.290 nan 0.000 0.462 48 G N 4.072 112.884 108.800 0.020 0.000 2.672 48 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.324 48 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.324 48 G C 0.540 175.456 174.900 0.027 0.000 1.286 48 G CA 0.536 45.652 45.100 0.026 0.000 1.004 48 G HN 0.681 nan 8.290 nan 0.000 0.548 49 K N 2.014 122.433 120.400 0.032 0.000 2.418 49 K HA 0.086 4.406 4.320 -0.001 0.000 0.195 49 K C 1.192 177.813 176.600 0.034 0.000 1.035 49 K CA 0.090 56.398 56.287 0.035 0.000 1.003 49 K CB -0.549 31.974 32.500 0.038 0.000 0.793 49 K HN 0.544 nan 8.250 nan 0.000 0.494 50 N N 2.344 121.061 118.700 0.029 0.000 2.454 50 N HA -0.028 4.711 4.740 -0.001 0.000 0.260 50 N C -0.473 175.030 175.510 -0.012 0.000 1.218 50 N CA 0.724 53.787 53.050 0.021 0.000 0.904 50 N CB 0.552 39.054 38.487 0.024 0.000 1.065 50 N HN -0.042 nan 8.380 nan 0.000 0.462 51 K N 1.615 122.011 120.400 -0.007 0.000 2.413 51 K HA 0.425 4.744 4.320 -0.001 0.000 0.257 51 K C -0.544 176.015 176.600 -0.068 0.000 0.946 51 K CA -0.727 55.520 56.287 -0.067 0.000 0.823 51 K CB 2.124 34.670 32.500 0.077 0.000 1.109 51 K HN 0.338 nan 8.250 nan 0.000 0.427 52 V N 0.349 120.146 119.914 -0.194 0.000 3.040 52 V HA 0.742 4.862 4.120 -0.001 0.000 0.312 52 V C -0.902 175.124 176.094 -0.113 0.000 1.115 52 V CA -1.022 61.217 62.300 -0.101 0.000 0.998 52 V CB 1.938 33.724 31.823 -0.062 0.000 1.042 52 V HN 0.816 nan 8.190 nan 0.000 0.433 53 I N 2.281 122.849 120.570 -0.004 0.000 2.647 53 I HA 0.945 5.114 4.170 -0.001 0.000 0.295 53 I C -0.336 175.795 176.117 0.022 0.000 1.078 53 I CA -0.486 60.844 61.300 0.049 0.000 1.048 53 I CB 1.926 40.009 38.000 0.139 0.000 1.239 53 I HN 1.270 nan 8.210 nan 0.000 0.421 54 A N 5.795 128.625 122.820 0.016 0.000 2.398 54 A HA 0.947 5.266 4.320 -0.001 0.000 0.301 54 A C -1.148 176.423 177.584 -0.022 0.000 1.041 54 A CA -0.212 51.817 52.037 -0.013 0.000 0.711 54 A CB 1.395 20.371 19.000 -0.040 0.000 1.240 54 A HN 1.012 nan 8.150 nan 0.000 0.420 55 A N 1.165 123.985 122.820 -0.001 0.000 2.322 55 A HA 0.891 5.211 4.320 -0.001 0.000 0.327 55 A C -0.867 176.638 177.584 -0.131 0.000 1.134 55 A CA -0.638 51.348 52.037 -0.086 0.000 0.831 55 A CB 1.484 20.482 19.000 -0.004 0.000 1.288 55 A HN 1.426 nan 8.150 nan 0.000 0.472 56 V N 0.245 119.930 119.914 -0.382 0.000 2.888 56 V HA 0.618 4.738 4.120 -0.001 0.000 0.309 56 V C -1.721 174.064 176.094 -0.515 0.000 1.114 56 V CA -0.255 61.872 62.300 -0.288 0.000 0.940 56 V CB 1.827 33.522 31.823 -0.214 0.000 1.021 56 V HN 0.743 nan 8.190 nan 0.000 0.426 57 F N 2.615 122.573 119.950 0.013 0.000 2.579 57 F HA 0.852 5.379 4.527 -0.001 0.000 0.325 57 F C 0.552 176.335 175.800 -0.029 0.000 1.162 57 F CA 0.271 58.282 58.000 0.018 0.000 0.946 57 F CB 2.217 41.274 39.000 0.094 0.000 1.211 57 F HN 0.863 nan 8.300 nan 0.000 0.447 58 G N 3.095 111.937 108.800 0.070 0.000 2.346 58 G HA2 0.182 4.142 3.960 -0.001 0.000 0.294 58 G HA3 0.182 4.142 3.960 -0.001 0.000 0.294 58 G C -3.315 171.478 174.900 -0.178 0.000 1.294 58 G CA -1.213 43.864 45.100 -0.037 0.000 0.962 58 G HN 0.348 nan 8.290 nan 0.000 0.508 59 P HA 0.397 nan 4.420 nan 0.000 0.268 59 P C -0.271 176.934 177.300 -0.158 0.000 1.205 59 P CA 0.156 63.072 63.100 -0.308 0.000 0.771 59 P CB 0.759 32.049 31.700 -0.683 0.000 0.858 60 R N 0.602 121.067 120.500 -0.058 0.000 2.855 60 R HA 0.456 4.796 4.340 -0.001 0.000 0.266 60 R C -0.241 176.061 176.300 0.004 0.000 1.034 60 R CA -1.099 54.992 56.100 -0.016 0.000 0.944 60 R CB 1.180 31.492 30.300 0.020 0.000 1.219 60 R HN 0.459 nan 8.270 nan 0.000 0.474 61 E N 0.764 120.970 120.200 0.010 0.000 2.418 61 E HA 0.186 4.536 4.350 -0.001 0.000 0.261 61 E C -0.739 175.878 176.600 0.028 0.000 1.070 61 E CA -0.796 55.614 56.400 0.018 0.000 0.931 61 E CB 1.253 30.959 29.700 0.009 0.000 0.954 61 E HN 0.301 nan 8.360 nan 0.000 0.439 62 V N 3.045 122.981 119.914 0.037 0.000 2.380 62 V HA 0.192 4.311 4.120 -0.001 0.000 0.286 62 V C -1.203 174.948 176.094 0.096 0.000 1.015 62 V CA -0.535 61.794 62.300 0.049 0.000 0.834 62 V CB 1.021 32.860 31.823 0.027 0.000 1.009 62 V HN 0.809 nan 8.190 nan 0.000 0.428 63 H N 7.924 126.985 119.070 -0.015 0.000 2.473 63 H HA 0.506 5.061 4.556 -0.001 0.000 0.327 63 H C -1.285 174.025 175.328 -0.030 0.000 1.105 63 H CA -1.675 54.365 56.048 -0.013 0.000 1.280 63 H CB 2.492 32.252 29.762 -0.002 0.000 1.450 63 H HN 0.646 nan 8.280 nan 0.000 0.492 64 P HA -0.183 nan 4.420 nan 0.000 0.215 64 P C 0.253 177.694 177.300 0.234 0.000 1.157 64 P CA 1.886 64.947 63.100 -0.065 0.000 0.863 64 P CB 0.472 32.112 31.700 -0.101 0.000 0.787 65 E N -2.485 117.742 120.200 0.044 0.000 4.146 65 E HA -0.255 4.094 4.350 -0.001 0.000 0.388 65 E C 1.551 178.179 176.600 0.047 0.000 0.536 65 E CA 0.943 57.377 56.400 0.057 0.000 1.655 65 E CB -2.745 27.021 29.700 0.110 0.000 1.924 65 E HN 0.559 nan 8.360 nan 0.000 0.422 66 H N 1.816 120.921 119.070 0.058 0.000 2.524 66 H HA 0.102 4.658 4.556 -0.001 0.000 0.282 66 H C 1.830 177.174 175.328 0.028 0.000 1.016 66 H CA 1.163 57.232 56.048 0.036 0.000 1.270 66 H CB 0.036 29.814 29.762 0.026 0.000 1.394 66 H HN 0.425 nan 8.280 nan 0.000 0.568 67 L N 1.329 122.236 121.223 -0.526 0.000 2.509 67 L HA 0.028 4.367 4.340 -0.001 0.000 0.222 67 L C 1.265 178.063 176.870 -0.119 0.000 1.123 67 L CA 0.045 54.669 54.840 -0.360 0.000 0.856 67 L CB 0.060 41.873 42.059 -0.410 0.000 0.985 67 L HN 0.391 nan 8.230 nan 0.000 0.456 68 Q N 0.512 120.273 119.800 -0.064 0.000 2.417 68 Q HA 0.007 4.346 4.340 -0.001 0.000 0.241 68 Q C -0.699 175.308 176.000 0.012 0.000 1.008 68 Q CA -0.059 55.739 55.803 -0.008 0.000 0.901 68 Q CB 1.161 29.907 28.738 0.014 0.000 1.259 68 Q HN -0.019 nan 8.270 nan 0.000 0.489 69 D N 2.625 123.039 120.400 0.023 0.000 2.391 69 D HA 0.262 4.902 4.640 -0.001 0.000 0.245 69 D C -2.045 174.275 176.300 0.033 0.000 1.069 69 D CA -2.314 51.703 54.000 0.028 0.000 0.831 69 D CB 1.919 42.736 40.800 0.028 0.000 1.204 69 D HN 0.333 nan 8.370 nan 0.000 0.503 70 P HA -0.085 nan 4.420 nan 0.000 0.216 70 P C 0.925 178.242 177.300 0.027 0.000 1.153 70 P CA 1.072 64.189 63.100 0.029 0.000 0.858 70 P CB 0.403 32.118 31.700 0.025 0.000 0.789 71 S N -1.628 114.087 115.700 0.024 0.000 2.511 71 S HA 0.093 4.563 4.470 -0.001 0.000 0.214 71 S C 0.706 175.316 174.600 0.017 0.000 0.997 71 S CA -0.060 58.150 58.200 0.017 0.000 0.908 71 S CB -0.109 63.098 63.200 0.012 0.000 0.803 71 S HN 0.284 nan 8.310 nan 0.000 0.504 72 K N -0.130 120.288 120.400 0.030 0.000 2.578 72 K HA 0.739 5.059 4.320 -0.001 0.000 0.287 72 K C -1.277 175.363 176.600 0.065 0.000 1.010 72 K CA -0.988 55.322 56.287 0.038 0.000 0.889 72 K CB 1.073 33.590 32.500 0.028 0.000 1.514 72 K HN -0.059 nan 8.250 nan 0.000 0.424 73 A N 1.428 124.306 122.820 0.097 0.000 2.313 73 A HA 0.550 4.869 4.320 -0.001 0.000 0.261 73 A C 0.217 177.850 177.584 0.082 0.000 1.090 73 A CA -0.738 51.372 52.037 0.122 0.000 0.807 73 A CB -0.157 18.966 19.000 0.206 0.000 1.055 73 A HN 0.738 nan 8.150 nan 0.000 0.492 74 I N -1.170 119.440 120.570 0.066 0.000 2.693 74 I HA 0.714 4.884 4.170 -0.001 0.000 0.303 74 I C -1.174 174.970 176.117 0.045 0.000 1.025 74 I CA -0.928 60.399 61.300 0.046 0.000 1.086 74 I CB 1.589 39.603 38.000 0.024 0.000 1.268 74 I HN 0.305 nan 8.210 nan 0.000 0.440 75 I N 4.622 125.219 120.570 0.044 0.000 2.509 75 I HA 0.555 4.724 4.170 -0.001 0.000 0.293 75 I C -0.316 175.819 176.117 0.029 0.000 1.020 75 I CA -0.519 60.808 61.300 0.044 0.000 1.088 75 I CB 1.784 39.833 38.000 0.082 0.000 1.267 75 I HN 0.791 nan 8.210 nan 0.000 0.430 76 R N 5.427 125.922 120.500 -0.008 0.000 2.744 76 R HA 0.618 4.957 4.340 -0.001 0.000 0.279 76 R C -1.868 174.388 176.300 -0.073 0.000 0.977 76 R CA -0.949 55.135 56.100 -0.028 0.000 0.906 76 R CB 2.637 32.898 30.300 -0.065 0.000 1.197 76 R HN 0.606 nan 8.270 nan 0.000 0.463 77 Y N 1.083 121.288 120.300 -0.158 0.000 2.362 77 Y HA 0.384 4.934 4.550 -0.001 0.000 0.326 77 Y C -1.186 174.666 175.900 -0.080 0.000 1.083 77 Y CA -0.739 57.275 58.100 -0.143 0.000 1.073 77 Y CB 2.144 40.600 38.460 -0.007 0.000 1.211 77 Y HN 0.619 nan 8.280 nan 0.000 0.433 78 R N 6.003 126.453 120.500 -0.084 0.000 2.337 78 R HA 0.250 4.590 4.340 -0.001 0.000 0.319 78 R C -1.961 174.440 176.300 0.170 0.000 0.954 78 R CA -0.817 55.362 56.100 0.130 0.000 0.840 78 R CB 0.970 31.355 30.300 0.142 0.000 1.164 78 R HN 0.793 nan 8.270 nan 0.000 0.472 79 Y N 4.962 125.399 120.300 0.228 0.000 2.383 79 Y HA 0.267 4.816 4.550 -0.001 0.000 0.344 79 Y C -0.983 174.993 175.900 0.127 0.000 0.986 79 Y CA -0.193 58.039 58.100 0.220 0.000 1.175 79 Y CB 0.678 39.330 38.460 0.321 0.000 1.152 79 Y HN 0.568 nan 8.280 nan 0.000 0.511 80 N N 7.448 125.975 118.700 -0.289 0.000 2.410 80 N HA 0.310 5.049 4.740 -0.001 0.000 0.287 80 N C -1.530 173.808 175.510 -0.286 0.000 1.044 80 N CA -0.709 52.235 53.050 -0.176 0.000 0.881 80 N CB 1.037 39.496 38.487 -0.047 0.000 1.405 80 N HN 0.730 nan 8.380 nan 0.000 0.490 81 M N 3.355 122.842 119.600 -0.189 0.000 2.206 81 M HA 0.289 4.769 4.480 -0.001 0.000 0.353 81 M C 0.544 176.772 176.300 -0.121 0.000 1.242 81 M CA -0.443 54.772 55.300 -0.142 0.000 1.179 81 M CB 1.082 33.659 32.600 -0.039 0.000 1.374 81 M HN 0.569 nan 8.290 nan 0.000 0.427 82 A N 4.912 127.635 122.820 -0.161 0.000 2.614 82 A HA 0.067 4.386 4.320 -0.001 0.000 0.231 82 A C -1.665 175.715 177.584 -0.341 0.000 1.076 82 A CA -0.619 51.226 52.037 -0.320 0.000 0.767 82 A CB -0.436 18.280 19.000 -0.474 0.000 1.012 82 A HN 0.573 nan 8.150 nan 0.000 0.512 83 P HA -0.115 nan 4.420 nan 0.000 0.216 83 P C 0.951 178.168 177.300 -0.140 0.000 1.153 83 P CA 1.716 64.662 63.100 -0.256 0.000 0.848 83 P CB -0.133 31.422 31.700 -0.241 0.000 0.787 84 F N -1.178 118.776 119.950 0.007 0.000 2.795 84 F HA 0.172 4.699 4.527 -0.001 0.000 0.303 84 F C 1.654 177.462 175.800 0.013 0.000 1.186 84 F CA 0.146 58.152 58.000 0.010 0.000 1.415 84 F CB -1.065 37.941 39.000 0.010 0.000 1.106 84 F HN -0.088 nan 8.300 nan 0.000 0.558 85 S N 0.116 116.016 115.700 0.332 0.000 2.458 85 S HA 0.071 4.540 4.470 -0.001 0.000 0.223 85 S C 0.840 175.526 174.600 0.143 0.000 1.019 85 S CA 0.449 58.804 58.200 0.258 0.000 0.937 85 S CB -0.874 62.419 63.200 0.154 0.000 0.788 85 S HN 0.254 nan 8.310 nan 0.000 0.511 86 V N -0.081 119.897 119.914 0.107 0.000 3.488 86 V HA 0.604 4.724 4.120 -0.001 0.000 0.291 86 V C 1.193 177.331 176.094 0.074 0.000 1.163 86 V CA -0.691 61.655 62.300 0.077 0.000 0.971 86 V CB 0.267 32.124 31.823 0.057 0.000 1.245 86 V HN 0.076 nan 8.190 nan 0.000 0.456 87 E N -0.394 119.841 120.200 0.057 0.000 2.060 87 E HA 0.096 4.445 4.350 -0.001 0.000 0.189 87 E C 0.754 177.382 176.600 0.048 0.000 0.974 87 E CA 0.791 57.222 56.400 0.052 0.000 0.808 87 E CB 0.161 29.888 29.700 0.044 0.000 0.768 87 E HN 0.681 nan 8.360 nan 0.000 0.453 88 E N 1.648 121.873 120.200 0.041 0.000 2.073 88 E HA 0.104 4.453 4.350 -0.001 0.000 0.269 88 E C -0.683 175.937 176.600 0.034 0.000 0.917 88 E CA -0.550 55.871 56.400 0.035 0.000 0.757 88 E CB 0.770 30.487 29.700 0.028 0.000 1.111 88 E HN 0.053 nan 8.360 nan 0.000 0.410 89 R N 3.944 124.466 120.500 0.037 0.000 2.481 89 R HA -0.127 4.212 4.340 -0.001 0.000 0.291 89 R C -0.049 176.257 176.300 0.011 0.000 0.934 89 R CA 0.673 56.791 56.100 0.030 0.000 1.116 89 R CB 0.276 30.595 30.300 0.032 0.000 0.895 89 R HN 0.367 nan 8.270 nan 0.000 0.410 90 K N 4.376 124.774 120.400 -0.003 0.000 2.138 90 K HA 0.274 4.594 4.320 -0.001 0.000 0.263 90 K C -0.789 175.796 176.600 -0.024 0.000 0.965 90 K CA -0.938 55.345 56.287 -0.007 0.000 0.868 90 K CB 1.221 33.722 32.500 0.002 0.000 1.083 90 K HN 0.506 nan 8.250 nan 0.000 0.443 91 R N 2.202 122.693 120.500 -0.014 0.000 2.537 91 R HA 0.052 4.392 4.340 -0.001 0.000 0.281 91 R C -2.235 174.048 176.300 -0.028 0.000 0.988 91 R CA -0.991 55.098 56.100 -0.019 0.000 1.077 91 R CB -0.815 29.480 30.300 -0.008 0.000 0.932 91 R HN 0.478 nan 8.270 nan 0.000 0.409 92 P HA 0.176 nan 4.420 nan 0.000 0.272 92 P C 0.253 177.538 177.300 -0.025 0.000 1.240 92 P CA 0.304 63.374 63.100 -0.051 0.000 0.791 92 P CB 0.784 32.446 31.700 -0.063 0.000 0.978 93 G N 0.995 109.784 108.800 -0.019 0.000 2.795 93 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.664 93 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.664 93 G C -2.800 172.113 174.900 0.021 0.000 1.381 93 G CA -1.100 44.002 45.100 0.003 0.000 0.853 93 G HN 0.480 nan 8.290 nan 0.000 0.545 94 P HA 0.337 nan 4.420 nan 0.000 0.267 94 P C -0.154 177.168 177.300 0.036 0.000 1.209 94 P CA 0.670 63.798 63.100 0.047 0.000 0.763 94 P CB 0.459 32.185 31.700 0.043 0.000 0.816 95 D N 0.652 121.078 120.400 0.044 0.000 2.449 95 D HA 0.350 4.989 4.640 -0.001 0.000 0.250 95 D C 0.911 177.228 176.300 0.028 0.000 1.050 95 D CA -0.955 53.063 54.000 0.031 0.000 1.024 95 D CB 1.131 41.949 40.800 0.029 0.000 1.218 95 D HN 0.020 nan 8.370 nan 0.000 0.566 96 R N -0.688 119.821 120.500 0.015 0.000 2.120 96 R HA -0.077 4.263 4.340 -0.001 0.000 0.234 96 R C 2.210 178.508 176.300 -0.003 0.000 1.123 96 R CA 0.959 57.062 56.100 0.005 0.000 0.975 96 R CB -0.263 30.035 30.300 -0.003 0.000 0.866 96 R HN 0.462 nan 8.270 nan 0.000 0.446 97 R N 0.574 121.074 120.500 -0.001 0.000 2.081 97 R HA -0.107 4.233 4.340 -0.001 0.000 0.235 97 R C 1.824 178.109 176.300 -0.024 0.000 1.131 97 R CA 1.986 58.075 56.100 -0.019 0.000 0.960 97 R CB -0.049 30.247 30.300 -0.008 0.000 0.856 97 R HN 0.104 nan 8.270 nan 0.000 0.436 98 S N 0.752 116.475 115.700 0.039 0.000 2.387 98 S HA -0.048 4.422 4.470 -0.001 0.000 0.226 98 S C 1.925 176.564 174.600 0.066 0.000 1.026 98 S CA 1.156 59.418 58.200 0.103 0.000 0.972 98 S CB -0.137 63.180 63.200 0.196 0.000 0.814 98 S HN 0.314 nan 8.310 nan 0.000 0.477 99 I N 1.505 122.101 120.570 0.042 0.000 2.226 99 I HA -0.156 4.014 4.170 -0.001 0.000 0.245 99 I C 2.803 178.916 176.117 -0.006 0.000 1.100 99 I CA 1.203 62.521 61.300 0.030 0.000 1.374 99 I CB -0.355 37.658 38.000 0.021 0.000 1.057 99 I HN 0.319 nan 8.210 nan 0.000 0.413 100 E N 1.662 121.842 120.200 -0.034 0.000 2.028 100 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 100 E C 2.379 178.915 176.600 -0.107 0.000 0.988 100 E CA 1.409 57.770 56.400 -0.066 0.000 0.799 100 E CB -0.056 29.600 29.700 -0.073 0.000 0.755 100 E HN 0.449 nan 8.360 nan 0.000 0.447 101 I N 0.976 121.454 120.570 -0.153 0.000 2.194 101 I HA -0.309 3.861 4.170 -0.001 0.000 0.246 101 I C 2.491 178.487 176.117 -0.201 0.000 1.093 101 I CA 1.183 62.330 61.300 -0.255 0.000 1.355 101 I CB -0.227 37.474 38.000 -0.499 0.000 1.046 101 I HN 0.052 nan 8.210 nan 0.000 0.413 102 S N 0.127 115.787 115.700 -0.066 0.000 2.383 102 S HA -0.195 4.275 4.470 -0.001 0.000 0.227 102 S C 1.970 176.536 174.600 -0.057 0.000 1.026 102 S CA 1.083 59.297 58.200 0.024 0.000 0.981 102 S CB -0.194 63.106 63.200 0.168 0.000 0.818 102 S HN 0.371 nan 8.310 nan 0.000 0.472 103 K N 1.367 121.733 120.400 -0.056 0.000 2.026 103 K HA -0.121 4.199 4.320 -0.001 0.000 0.208 103 K C 2.074 178.609 176.600 -0.108 0.000 1.048 103 K CA 1.831 58.081 56.287 -0.060 0.000 0.929 103 K CB -0.300 32.171 32.500 -0.049 0.000 0.713 103 K HN 0.382 nan 8.250 nan 0.000 0.439 104 V N -1.283 118.542 119.914 -0.150 0.000 2.453 104 V HA -0.107 4.013 4.120 -0.001 0.000 0.247 104 V C 2.182 178.131 176.094 -0.242 0.000 1.048 104 V CA 1.772 63.966 62.300 -0.177 0.000 1.049 104 V CB -0.584 31.131 31.823 -0.180 0.000 0.672 104 V HN 0.147 nan 8.190 nan 0.000 0.457 105 S N 0.148 115.636 115.700 -0.353 0.000 2.368 105 S HA -0.215 4.255 4.470 -0.001 0.000 0.225 105 S C 2.002 176.360 174.600 -0.403 0.000 1.030 105 S CA 2.104 59.978 58.200 -0.544 0.000 0.999 105 S CB -0.413 62.147 63.200 -1.067 0.000 0.844 105 S HN 0.728 nan 8.310 nan 0.000 0.459 106 K N 1.242 121.470 120.400 -0.287 0.000 2.020 106 K HA -0.200 4.119 4.320 -0.001 0.000 0.212 106 K C 1.818 178.435 176.600 0.028 0.000 1.050 106 K CA 1.806 58.097 56.287 0.006 0.000 0.929 106 K CB -0.198 32.323 32.500 0.036 0.000 0.714 106 K HN 0.392 nan 8.250 nan 0.000 0.443 107 E N -0.008 120.156 120.200 -0.060 0.000 2.204 107 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 107 E C 1.928 178.473 176.600 -0.093 0.000 0.990 107 E CA 0.845 57.211 56.400 -0.057 0.000 0.821 107 E CB -0.127 29.527 29.700 -0.077 0.000 0.750 107 E HN 0.464 nan 8.360 nan 0.000 0.477 108 A N 0.964 123.668 122.820 -0.194 0.000 1.865 108 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 108 A C 1.851 179.245 177.584 -0.317 0.000 1.191 108 A CA 1.280 53.115 52.037 -0.337 0.000 0.623 108 A CB -0.817 17.833 19.000 -0.582 0.000 0.826 108 A HN 0.231 nan 8.150 nan 0.000 0.444 109 F N 0.185 120.129 119.950 -0.010 0.000 2.502 109 F HA -0.015 4.511 4.527 -0.001 0.000 0.298 109 F C 2.334 178.150 175.800 0.027 0.000 1.111 109 F CA 0.948 58.966 58.000 0.030 0.000 1.445 109 F CB -0.101 38.939 39.000 0.067 0.000 1.081 109 F HN 0.274 nan 8.300 nan 0.000 0.558 110 E N 0.482 120.768 120.200 0.143 0.000 2.204 110 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 110 E C 2.386 179.023 176.600 0.062 0.000 0.990 110 E CA 0.940 57.396 56.400 0.094 0.000 0.821 110 E CB -0.203 29.528 29.700 0.051 0.000 0.750 110 E HN 0.418 nan 8.360 nan 0.000 0.477 111 A N 0.682 123.519 122.820 0.030 0.000 2.014 111 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 111 A C 2.288 179.894 177.584 0.037 0.000 1.163 111 A CA 0.967 53.012 52.037 0.013 0.000 0.652 111 A CB 0.066 19.052 19.000 -0.024 0.000 0.808 111 A HN 0.109 nan 8.150 nan 0.000 0.449 112 V N -0.564 119.393 119.914 0.071 0.000 2.908 112 V HA 0.189 4.308 4.120 -0.001 0.000 0.240 112 V C 1.031 177.194 176.094 0.116 0.000 1.117 112 V CA -0.100 62.256 62.300 0.093 0.000 1.133 112 V CB -0.483 31.415 31.823 0.125 0.000 0.857 112 V HN 0.387 nan 8.190 nan 0.000 0.478 113 I N 1.581 122.243 120.570 0.153 0.000 2.710 113 I HA -0.033 4.136 4.170 -0.001 0.000 0.286 113 I C 0.581 176.759 176.117 0.103 0.000 1.181 113 I CA 0.723 62.110 61.300 0.144 0.000 1.430 113 I CB 0.577 38.673 38.000 0.160 0.000 1.367 113 I HN 0.222 nan 8.210 nan 0.000 0.577 114 M N 6.735 126.389 119.600 0.089 0.000 3.586 114 M HA 0.104 4.584 4.480 -0.001 0.000 0.225 114 M C 1.123 177.428 176.300 0.010 0.000 1.428 114 M CA -0.067 55.252 55.300 0.032 0.000 1.613 114 M CB -0.366 32.232 32.600 -0.003 0.000 1.063 114 M HN 0.507 nan 8.290 nan 0.000 0.593 115 K N 0.501 120.932 120.400 0.052 0.000 2.144 115 K HA -0.228 4.091 4.320 -0.001 0.000 0.209 115 K C 1.324 177.923 176.600 -0.001 0.000 1.047 115 K CA 1.730 58.060 56.287 0.072 0.000 0.927 115 K CB -0.086 32.455 32.500 0.069 0.000 0.716 115 K HN 0.442 nan 8.250 nan 0.000 0.454 116 E N 0.816 120.986 120.200 -0.049 0.000 2.331 116 E HA -0.148 4.202 4.350 -0.001 0.000 0.199 116 E C 1.534 178.021 176.600 -0.189 0.000 1.008 116 E CA 0.769 57.120 56.400 -0.082 0.000 0.843 116 E CB -0.153 29.508 29.700 -0.066 0.000 0.761 116 E HN 0.295 nan 8.360 nan 0.000 0.507 117 L N -0.718 120.263 121.223 -0.403 0.000 2.465 117 L HA 0.023 4.362 4.340 -0.001 0.000 0.224 117 L C 0.073 176.407 176.870 -0.893 0.000 1.145 117 L CA 0.413 54.799 54.840 -0.757 0.000 0.834 117 L CB 0.088 41.482 42.059 -1.108 0.000 0.944 117 L HN 0.099 nan 8.230 nan 0.000 0.451 118 F N -0.900 119.062 119.950 0.020 0.000 2.710 118 F HA 0.355 4.882 4.527 -0.001 0.000 0.345 118 F C -2.409 173.402 175.800 0.019 0.000 1.362 118 F CA -2.187 55.825 58.000 0.020 0.000 1.175 118 F CB 0.273 39.286 39.000 0.022 0.000 1.561 118 F HN -0.234 nan 8.300 nan 0.000 0.593 119 P HA 0.112 nan 4.420 nan 0.000 0.268 119 P C 0.074 177.432 177.300 0.096 0.000 1.208 119 P CA 0.174 63.323 63.100 0.083 0.000 0.777 119 P CB 0.486 32.215 31.700 0.049 0.000 0.875 120 R N -1.658 118.885 120.500 0.072 0.000 3.875 120 R HA -0.122 4.217 4.340 -0.001 0.000 0.321 120 R C 0.039 176.378 176.300 0.064 0.000 1.196 120 R CA 0.589 56.725 56.100 0.059 0.000 0.868 120 R CB -2.379 27.952 30.300 0.051 0.000 1.333 120 R HN 0.442 nan 8.270 nan 0.000 0.522 121 S N -1.230 114.520 115.700 0.084 0.000 2.715 121 S HA 0.880 5.349 4.470 -0.001 0.000 0.307 121 S C -0.825 173.810 174.600 0.057 0.000 1.119 121 S CA -0.194 58.048 58.200 0.070 0.000 0.937 121 S CB 2.138 65.389 63.200 0.085 0.000 1.150 121 S HN 0.371 nan 8.310 nan 0.000 0.521 122 A N 1.505 124.345 122.820 0.034 0.000 2.357 122 A HA 0.714 5.033 4.320 -0.001 0.000 0.295 122 A C -1.174 176.420 177.584 0.015 0.000 1.121 122 A CA -0.481 51.573 52.037 0.028 0.000 0.742 122 A CB 0.191 19.204 19.000 0.022 0.000 1.181 122 A HN 0.574 nan 8.150 nan 0.000 0.454 123 I N 2.760 123.340 120.570 0.016 0.000 2.371 123 I HA 0.317 4.487 4.170 -0.001 0.000 0.290 123 I C -0.652 175.457 176.117 -0.014 0.000 1.028 123 I CA 0.287 61.586 61.300 -0.003 0.000 1.345 123 I CB 1.194 39.193 38.000 -0.002 0.000 1.407 123 I HN 0.468 nan 8.210 nan 0.000 0.501 124 D N 7.226 127.624 120.400 -0.003 0.000 2.342 124 D HA 0.631 5.271 4.640 -0.001 0.000 0.243 124 D C -0.423 175.764 176.300 -0.188 0.000 1.019 124 D CA -0.186 53.745 54.000 -0.115 0.000 0.864 124 D CB 2.271 43.025 40.800 -0.076 0.000 1.315 124 D HN 0.207 nan 8.370 nan 0.000 0.468 125 I N 1.199 121.491 120.570 -0.462 0.000 2.499 125 I HA 0.367 4.536 4.170 -0.001 0.000 0.288 125 I C -1.043 174.604 176.117 -0.784 0.000 1.048 125 I CA -0.764 60.254 61.300 -0.469 0.000 1.062 125 I CB 1.298 39.035 38.000 -0.439 0.000 1.238 125 I HN 0.101 nan 8.210 nan 0.000 0.426 126 F N 5.533 125.374 119.950 -0.182 0.000 2.467 126 F HA 0.623 5.150 4.527 -0.001 0.000 0.336 126 F C -0.254 175.409 175.800 -0.229 0.000 1.123 126 F CA -0.959 56.935 58.000 -0.176 0.000 0.964 126 F CB 1.927 40.922 39.000 -0.009 0.000 1.136 126 F HN -0.035 nan 8.300 nan 0.000 0.447 127 V N 2.020 121.854 119.914 -0.132 0.000 2.487 127 V HA 0.503 4.622 4.120 -0.001 0.000 0.298 127 V C -0.836 175.209 176.094 -0.081 0.000 1.028 127 V CA -0.763 61.472 62.300 -0.107 0.000 0.860 127 V CB 1.698 33.447 31.823 -0.123 0.000 0.991 127 V HN 0.605 nan 8.190 nan 0.000 0.427 128 E N 3.164 123.333 120.200 -0.052 0.000 2.155 128 E HA 0.491 4.841 4.350 -0.001 0.000 0.264 128 E C -0.985 175.576 176.600 -0.066 0.000 0.886 128 E CA -0.450 55.912 56.400 -0.063 0.000 0.752 128 E CB 1.823 31.523 29.700 -0.000 0.000 1.133 128 E HN 0.471 nan 8.360 nan 0.000 0.414 129 V N 7.412 127.244 119.914 -0.137 0.000 2.370 129 V HA 0.060 4.180 4.120 -0.001 0.000 0.257 129 V C 1.416 177.533 176.094 0.040 0.000 1.064 129 V CA 0.082 62.336 62.300 -0.077 0.000 0.975 129 V CB 0.135 31.867 31.823 -0.152 0.000 1.067 129 V HN 0.807 nan 8.190 nan 0.000 0.485 130 L N 2.736 124.030 121.223 0.118 0.000 2.095 130 L HA 0.087 4.427 4.340 -0.001 0.000 0.204 130 L C 1.150 178.177 176.870 0.262 0.000 1.080 130 L CA 1.165 56.166 54.840 0.269 0.000 0.759 130 L CB -0.002 42.192 42.059 0.224 0.000 0.914 130 L HN 0.651 nan 8.230 nan 0.000 0.439 131 Q N -0.111 119.774 119.800 0.141 0.000 2.285 131 Q HA 0.603 4.942 4.340 -0.001 0.000 0.269 131 Q C -1.389 174.661 176.000 0.083 0.000 1.030 131 Q CA -0.453 55.419 55.803 0.115 0.000 0.788 131 Q CB 2.486 31.268 28.738 0.075 0.000 1.266 131 Q HN 0.168 nan 8.270 nan 0.000 0.438 132 A N 3.266 126.137 122.820 0.086 0.000 2.295 132 A HA 0.743 5.063 4.320 -0.001 0.000 0.318 132 A C -0.779 176.845 177.584 0.066 0.000 1.134 132 A CA -0.101 51.982 52.037 0.076 0.000 0.827 132 A CB 1.190 20.238 19.000 0.080 0.000 1.136 132 A HN 0.913 nan 8.150 nan 0.000 0.493 133 D N -0.712 119.728 120.400 0.066 0.000 2.792 133 D HA 0.451 5.091 4.640 -0.001 0.000 0.335 133 D C -0.217 176.117 176.300 0.056 0.000 1.353 133 D CA 0.153 54.186 54.000 0.056 0.000 0.839 133 D CB 1.339 42.169 40.800 0.050 0.000 1.396 133 D HN 0.868 nan 8.370 nan 0.000 0.479 134 A N -0.603 122.245 122.820 0.046 0.000 2.583 134 A HA 0.419 4.738 4.320 -0.001 0.000 0.231 134 A C 1.127 178.742 177.584 0.051 0.000 1.065 134 A CA 1.214 53.275 52.037 0.041 0.000 0.760 134 A CB -0.753 18.269 19.000 0.037 0.000 1.001 134 A HN 1.228 nan 8.150 nan 0.000 0.509 135 G N 1.061 109.888 108.800 0.045 0.000 2.196 135 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.261 135 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.261 135 G C 0.844 175.790 174.900 0.077 0.000 0.832 135 G CA 1.017 46.148 45.100 0.052 0.000 1.246 135 G HN 2.125 nan 8.290 nan 0.000 0.383 136 S N 0.566 116.332 115.700 0.109 0.000 2.486 136 S HA -0.005 4.465 4.470 -0.001 0.000 0.220 136 S C 2.211 176.957 174.600 0.244 0.000 1.011 136 S CA 0.660 58.957 58.200 0.163 0.000 0.921 136 S CB 0.003 63.322 63.200 0.198 0.000 0.785 136 S HN 0.873 nan 8.310 nan 0.000 0.517 137 R N 1.869 122.474 120.500 0.176 0.000 2.189 137 R HA -0.057 4.282 4.340 -0.001 0.000 0.223 137 R C 1.805 178.177 176.300 0.119 0.000 1.092 137 R CA 1.723 57.895 56.100 0.121 0.000 0.989 137 R CB -1.605 28.606 30.300 -0.147 0.000 0.876 137 R HN 0.598 nan 8.270 nan 0.000 0.457 138 T N -0.972 113.639 114.554 0.095 0.000 2.894 138 T HA 0.202 4.551 4.350 -0.001 0.000 0.258 138 T C 2.306 177.074 174.700 0.114 0.000 1.043 138 T CA 0.631 62.785 62.100 0.089 0.000 1.141 138 T CB -0.197 68.716 68.868 0.075 0.000 0.873 138 T HN 0.293 nan 8.240 nan 0.000 0.449 139 A N 1.353 124.239 122.820 0.110 0.000 1.859 139 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 139 A C 2.753 180.411 177.584 0.122 0.000 1.198 139 A CA 1.832 53.922 52.037 0.088 0.000 0.629 139 A CB -1.616 17.420 19.000 0.060 0.000 0.830 139 A HN 0.684 nan 8.150 nan 0.000 0.446 140 C N -0.923 118.489 119.300 0.188 0.000 2.393 140 C HA -0.149 4.311 4.460 -0.001 0.000 0.276 140 C C 2.630 177.809 174.990 0.314 0.000 1.215 140 C CA 1.153 60.325 59.018 0.255 0.000 1.743 140 C CB -1.655 26.343 27.740 0.431 0.000 2.044 140 C HN 0.641 nan 8.230 nan 0.000 0.464 141 L N 0.888 122.300 121.223 0.316 0.000 2.012 141 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 141 L C 2.450 179.514 176.870 0.324 0.000 1.073 141 L CA 1.584 56.635 54.840 0.351 0.000 0.748 141 L CB -0.663 41.490 42.059 0.157 0.000 0.891 141 L HN 0.461 nan 8.230 nan 0.000 0.431 142 N N 0.032 118.854 118.700 0.203 0.000 2.120 142 N HA -0.161 4.579 4.740 -0.001 0.000 0.188 142 N C 1.796 177.395 175.510 0.147 0.000 1.024 142 N CA 1.567 54.716 53.050 0.164 0.000 0.852 142 N CB -0.312 38.242 38.487 0.110 0.000 1.003 142 N HN 0.332 nan 8.380 nan 0.000 0.424 143 A N 0.857 123.749 122.820 0.120 0.000 1.933 143 A HA 0.036 4.355 4.320 -0.001 0.000 0.218 143 A C 2.336 179.961 177.584 0.067 0.000 1.175 143 A CA 1.854 53.932 52.037 0.068 0.000 0.628 143 A CB -0.719 18.299 19.000 0.030 0.000 0.814 143 A HN 0.322 nan 8.150 nan 0.000 0.444 144 A N -1.164 121.729 122.820 0.122 0.000 1.930 144 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 144 A C 2.437 179.999 177.584 -0.037 0.000 1.175 144 A CA 1.968 54.004 52.037 -0.002 0.000 0.627 144 A CB -0.774 18.238 19.000 0.019 0.000 0.815 144 A HN 0.461 nan 8.150 nan 0.000 0.443 145 S N -0.830 114.980 115.700 0.183 0.000 2.387 145 S HA -0.084 4.385 4.470 -0.001 0.000 0.226 145 S C 1.905 176.563 174.600 0.096 0.000 1.026 145 S CA 1.278 59.613 58.200 0.225 0.000 0.972 145 S CB -0.365 63.050 63.200 0.359 0.000 0.814 145 S HN 0.303 nan 8.310 nan 0.000 0.477 146 V N 2.002 121.958 119.914 0.070 0.000 2.261 146 V HA -0.177 3.942 4.120 -0.001 0.000 0.246 146 V C 2.751 178.844 176.094 -0.002 0.000 1.047 146 V CA 1.852 64.169 62.300 0.029 0.000 1.015 146 V CB -1.263 30.574 31.823 0.023 0.000 0.642 146 V HN 0.568 nan 8.190 nan 0.000 0.446 147 A N -0.248 122.557 122.820 -0.026 0.000 1.908 147 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 147 A C 2.141 179.674 177.584 -0.085 0.000 1.181 147 A CA 1.828 53.824 52.037 -0.067 0.000 0.627 147 A CB -0.627 18.315 19.000 -0.097 0.000 0.818 147 A HN 0.390 nan 8.150 nan 0.000 0.445 148 L N -0.444 120.721 121.223 -0.096 0.000 2.013 148 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 148 L C 2.669 179.523 176.870 -0.028 0.000 1.073 148 L CA 1.623 56.411 54.840 -0.086 0.000 0.753 148 L CB -1.273 40.733 42.059 -0.089 0.000 0.890 148 L HN 0.243 nan 8.230 nan 0.000 0.432 149 V N -0.418 119.497 119.914 0.000 0.000 2.323 149 V HA -0.235 3.885 4.120 -0.001 0.000 0.244 149 V C 2.321 178.420 176.094 0.007 0.000 1.041 149 V CA 1.613 63.925 62.300 0.019 0.000 1.025 149 V CB -0.467 31.374 31.823 0.030 0.000 0.656 149 V HN 0.390 nan 8.190 nan 0.000 0.451 150 D N 0.762 121.159 120.400 -0.005 0.000 2.203 150 D HA -0.188 4.452 4.640 -0.001 0.000 0.199 150 D C 1.826 178.110 176.300 -0.025 0.000 0.997 150 D CA 1.630 55.623 54.000 -0.011 0.000 0.863 150 D CB -0.033 40.754 40.800 -0.022 0.000 0.928 150 D HN 0.431 nan 8.370 nan 0.000 0.458 151 A N -1.079 121.715 122.820 -0.043 0.000 2.251 151 A HA 0.454 4.773 4.320 -0.001 0.000 0.209 151 A C 1.795 179.362 177.584 -0.028 0.000 1.187 151 A CA 0.911 52.913 52.037 -0.059 0.000 0.823 151 A CB -0.429 18.513 19.000 -0.097 0.000 0.846 151 A HN 0.419 nan 8.150 nan 0.000 0.486 152 G N -0.217 108.583 108.800 0.001 0.000 2.203 152 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.263 152 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.263 152 G C 0.394 175.326 174.900 0.053 0.000 1.012 152 G CA 0.498 45.615 45.100 0.029 0.000 0.749 152 G HN 1.721 nan 8.290 nan 0.000 0.512 153 V N -1.649 118.292 119.914 0.044 0.000 2.479 153 V HA 0.564 4.683 4.120 -0.001 0.000 0.281 153 V C -1.143 175.031 176.094 0.134 0.000 1.031 153 V CA -2.299 60.059 62.300 0.096 0.000 1.038 153 V CB 0.655 32.515 31.823 0.062 0.000 0.981 153 V HN 0.100 nan 8.190 nan 0.000 0.478 154 P HA 0.248 nan 4.420 nan 0.000 0.264 154 P C -0.364 177.007 177.300 0.118 0.000 1.183 154 P CA 0.565 63.745 63.100 0.133 0.000 0.763 154 P CB 0.304 32.075 31.700 0.118 0.000 0.807 155 M N 1.754 121.411 119.600 0.095 0.000 2.520 155 M HA 0.232 4.711 4.480 -0.001 0.000 0.283 155 M C 0.969 177.316 176.300 0.080 0.000 1.237 155 M CA -0.686 54.675 55.300 0.101 0.000 0.885 155 M CB 2.777 35.451 32.600 0.123 0.000 1.727 155 M HN 0.154 nan 8.290 nan 0.000 0.468 156 K N 0.407 120.853 120.400 0.076 0.000 2.288 156 K HA 0.197 4.517 4.320 -0.001 0.000 0.201 156 K C 0.489 177.124 176.600 0.059 0.000 1.048 156 K CA 0.762 57.083 56.287 0.056 0.000 0.956 156 K CB 0.394 32.922 32.500 0.046 0.000 0.746 156 K HN 0.850 nan 8.250 nan 0.000 0.461 157 G N -0.652 108.197 108.800 0.082 0.000 2.313 157 G HA2 0.129 4.088 3.960 -0.001 0.000 0.296 157 G HA3 0.129 4.088 3.960 -0.001 0.000 0.296 157 G C -1.170 173.807 174.900 0.128 0.000 1.356 157 G CA -0.897 44.258 45.100 0.091 0.000 0.833 157 G HN -0.219 nan 8.290 nan 0.000 0.552 158 M N -0.090 119.609 119.600 0.165 0.000 2.197 158 M HA 0.552 5.032 4.480 -0.001 0.000 0.305 158 M C -0.036 176.375 176.300 0.185 0.000 1.162 158 M CA -0.204 55.223 55.300 0.211 0.000 1.099 158 M CB 0.997 33.785 32.600 0.314 0.000 1.430 158 M HN 0.410 nan 8.290 nan 0.000 0.481 159 I N 0.113 120.805 120.570 0.204 0.000 2.545 159 I HA 0.360 4.530 4.170 -0.001 0.000 0.292 159 I C -0.710 175.508 176.117 0.168 0.000 1.040 159 I CA -0.175 61.203 61.300 0.129 0.000 1.068 159 I CB 2.427 40.416 38.000 -0.018 0.000 1.251 159 I HN 0.563 nan 8.210 nan 0.000 0.424 160 T N 3.442 118.091 114.554 0.158 0.000 2.900 160 T HA 0.592 4.942 4.350 -0.001 0.000 0.303 160 T C -1.086 173.714 174.700 0.166 0.000 1.142 160 T CA -0.708 61.503 62.100 0.185 0.000 1.007 160 T CB 1.984 70.996 68.868 0.240 0.000 1.156 160 T HN 0.678 nan 8.240 nan 0.000 0.490 161 S N 0.545 116.334 115.700 0.150 0.000 2.537 161 S HA 0.880 5.350 4.470 -0.001 0.000 0.270 161 S C -1.277 173.410 174.600 0.145 0.000 1.142 161 S CA -0.727 57.551 58.200 0.129 0.000 0.870 161 S CB 1.270 64.496 63.200 0.042 0.000 1.112 161 S HN 0.815 nan 8.310 nan 0.000 0.466 162 V N -0.410 119.612 119.914 0.181 0.000 3.159 162 V HA 1.005 5.125 4.120 -0.001 0.000 0.308 162 V C -0.000 176.232 176.094 0.231 0.000 1.190 162 V CA -0.795 61.608 62.300 0.171 0.000 1.037 162 V CB 1.167 33.082 31.823 0.154 0.000 1.060 162 V HN 1.515 nan 8.190 nan 0.000 0.437 163 A N 1.017 123.946 122.820 0.181 0.000 2.324 163 A HA 0.891 5.210 4.320 -0.001 0.000 0.330 163 A C -0.653 177.062 177.584 0.217 0.000 1.165 163 A CA -0.705 51.454 52.037 0.204 0.000 0.813 163 A CB 1.560 20.619 19.000 0.099 0.000 1.197 163 A HN 1.057 nan 8.150 nan 0.000 0.484 164 V N 1.979 122.072 119.914 0.297 0.000 2.427 164 V HA 0.649 4.768 4.120 -0.001 0.000 0.286 164 V C 0.984 177.176 176.094 0.163 0.000 1.034 164 V CA 0.226 62.666 62.300 0.234 0.000 0.893 164 V CB 1.253 33.261 31.823 0.310 0.000 0.982 164 V HN 1.167 nan 8.190 nan 0.000 0.452 165 G N 3.018 111.892 108.800 0.123 0.000 2.795 165 G HA2 0.699 4.659 3.960 -0.001 0.000 0.267 165 G HA3 0.699 4.659 3.960 -0.001 0.000 0.267 165 G C -0.840 174.111 174.900 0.085 0.000 1.362 165 G CA -0.678 44.476 45.100 0.090 0.000 1.048 165 G HN 0.657 nan 8.290 nan 0.000 0.547 166 K N -0.924 119.516 120.400 0.067 0.000 2.695 166 K HA 0.580 4.900 4.320 -0.001 0.000 0.255 166 K C -1.180 175.455 176.600 0.057 0.000 1.016 166 K CA -0.536 55.786 56.287 0.058 0.000 0.928 166 K CB 1.225 33.752 32.500 0.045 0.000 1.235 166 K HN 0.722 nan 8.250 nan 0.000 0.467 167 A N 3.403 126.259 122.820 0.061 0.000 2.355 167 A HA 0.493 4.813 4.320 -0.001 0.000 0.317 167 A C -0.526 177.087 177.584 0.048 0.000 1.094 167 A CA -0.423 51.652 52.037 0.063 0.000 0.764 167 A CB 0.690 19.735 19.000 0.076 0.000 1.230 167 A HN 0.897 nan 8.150 nan 0.000 0.448 168 D N 1.335 121.762 120.400 0.045 0.000 2.733 168 D HA -0.227 4.412 4.640 -0.001 0.000 0.232 168 D C 1.202 177.514 176.300 0.020 0.000 1.161 168 D CA 2.774 56.792 54.000 0.031 0.000 0.653 168 D CB -1.305 39.512 40.800 0.028 0.000 1.052 168 D HN 1.942 nan 8.370 nan 0.000 0.424 169 G N -0.441 108.371 108.800 0.019 0.000 2.268 169 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.240 169 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.240 169 G C 0.209 175.107 174.900 -0.003 0.000 1.010 169 G CA 0.600 45.704 45.100 0.007 0.000 0.618 169 G HN 0.695 nan 8.290 nan 0.000 0.516 170 Q N 0.669 120.469 119.800 -0.000 0.000 2.241 170 Q HA 0.664 5.003 4.340 -0.001 0.000 0.254 170 Q C -0.030 175.975 176.000 0.009 0.000 0.917 170 Q CA -1.045 54.746 55.803 -0.020 0.000 0.919 170 Q CB 0.773 29.490 28.738 -0.035 0.000 1.237 170 Q HN 0.129 nan 8.270 nan 0.000 0.434 171 L N 4.719 125.937 121.223 -0.009 0.000 2.534 171 L HA 0.087 4.427 4.340 -0.001 0.000 0.271 171 L C -0.305 176.634 176.870 0.115 0.000 1.178 171 L CA 0.538 55.405 54.840 0.044 0.000 0.907 171 L CB 0.462 42.538 42.059 0.028 0.000 1.164 171 L HN 0.548 nan 8.230 nan 0.000 0.482 172 V N 2.821 122.817 119.914 0.137 0.000 2.732 172 V HA 0.666 4.786 4.120 -0.001 0.000 0.310 172 V C -0.338 175.852 176.094 0.161 0.000 1.053 172 V CA -1.181 61.225 62.300 0.178 0.000 0.957 172 V CB 1.968 33.870 31.823 0.132 0.000 1.018 172 V HN 0.551 nan 8.190 nan 0.000 0.452 173 L N 2.215 123.524 121.223 0.144 0.000 2.360 173 L HA 0.615 4.955 4.340 -0.001 0.000 0.271 173 L C 0.337 177.254 176.870 0.079 0.000 1.057 173 L CA 0.455 55.355 54.840 0.100 0.000 0.803 173 L CB 0.833 42.923 42.059 0.052 0.000 1.207 173 L HN 1.084 nan 8.230 nan 0.000 0.445 174 D N 2.489 122.939 120.400 0.083 0.000 2.980 174 D HA -0.147 4.492 4.640 -0.001 0.000 0.218 174 D C -2.306 174.034 176.300 0.066 0.000 1.225 174 D CA 0.117 54.161 54.000 0.073 0.000 0.804 174 D CB -0.289 40.545 40.800 0.056 0.000 0.906 174 D HN 0.258 nan 8.370 nan 0.000 0.396 175 P HA 0.147 nan 4.420 nan 0.000 0.268 175 P C -0.107 177.226 177.300 0.056 0.000 1.204 175 P CA -0.109 63.030 63.100 0.065 0.000 0.768 175 P CB 0.631 32.369 31.700 0.063 0.000 0.842 176 M N 1.452 121.086 119.600 0.057 0.000 2.494 176 M HA 0.478 4.958 4.480 -0.001 0.000 0.300 176 M C 1.598 177.930 176.300 0.054 0.000 1.189 176 M CA -0.469 54.863 55.300 0.054 0.000 0.982 176 M CB 0.634 33.267 32.600 0.055 0.000 1.534 176 M HN 0.102 nan 8.290 nan 0.000 0.488 177 K N 0.670 121.101 120.400 0.051 0.000 2.015 177 K HA -0.249 4.070 4.320 -0.001 0.000 0.220 177 K C 1.598 178.231 176.600 0.054 0.000 1.055 177 K CA 2.678 58.990 56.287 0.042 0.000 0.951 177 K CB -0.207 32.322 32.500 0.048 0.000 0.725 177 K HN 0.835 nan 8.250 nan 0.000 0.449 178 E N 0.737 121.008 120.200 0.119 0.000 2.160 178 E HA -0.232 4.118 4.350 -0.001 0.000 0.195 178 E C 1.681 178.437 176.600 0.260 0.000 0.991 178 E CA 1.823 58.372 56.400 0.248 0.000 0.810 178 E CB -0.331 29.519 29.700 0.250 0.000 0.742 178 E HN 0.771 nan 8.360 nan 0.000 0.466 179 E N 0.913 121.201 120.200 0.147 0.000 2.442 179 E HA -0.057 4.292 4.350 -0.001 0.000 0.195 179 E C 0.977 177.617 176.600 0.067 0.000 1.030 179 E CA 0.754 57.230 56.400 0.125 0.000 0.869 179 E CB -0.036 29.725 29.700 0.101 0.000 0.857 179 E HN 0.168 nan 8.360 nan 0.000 0.505 180 D N 0.478 120.891 120.400 0.022 0.000 2.333 180 D HA -0.013 4.626 4.640 -0.001 0.000 0.208 180 D C 1.392 177.626 176.300 -0.110 0.000 0.984 180 D CA 0.504 54.489 54.000 -0.024 0.000 0.873 180 D CB 0.275 41.065 40.800 -0.017 0.000 0.935 180 D HN -0.010 nan 8.370 nan 0.000 0.521 181 N N -0.988 117.574 118.700 -0.229 0.000 2.388 181 N HA 0.078 4.818 4.740 -0.001 0.000 0.176 181 N C 0.092 175.150 175.510 -0.753 0.000 1.062 181 N CA 0.480 53.203 53.050 -0.545 0.000 0.895 181 N CB 0.298 38.305 38.487 -0.800 0.000 1.018 181 N HN 0.242 nan 8.380 nan 0.000 0.456 182 F N -0.759 119.202 119.950 0.017 0.000 2.798 182 F HA 0.449 4.975 4.527 -0.001 0.000 0.328 182 F C 1.637 177.446 175.800 0.016 0.000 1.098 182 F CA -0.742 57.267 58.000 0.015 0.000 1.172 182 F CB -0.050 38.959 39.000 0.016 0.000 1.072 182 F HN -0.170 nan 8.300 nan 0.000 0.555 183 G N 0.629 109.504 108.800 0.125 0.000 2.529 183 G HA2 0.197 4.157 3.960 -0.001 0.000 0.277 183 G HA3 0.197 4.157 3.960 -0.001 0.000 0.277 183 G C 0.374 175.309 174.900 0.057 0.000 1.383 183 G CA -0.022 45.130 45.100 0.087 0.000 1.050 183 G HN 0.323 nan 8.290 nan 0.000 0.526 184 E N -1.103 119.123 120.200 0.043 0.000 2.641 184 E HA 0.520 4.869 4.350 -0.001 0.000 0.224 184 E C 0.248 176.859 176.600 0.018 0.000 0.951 184 E CA 0.455 56.873 56.400 0.030 0.000 1.102 184 E CB 1.360 31.079 29.700 0.032 0.000 1.091 184 E HN 0.675 nan 8.360 nan 0.000 0.507 185 A N 0.832 123.663 122.820 0.019 0.000 2.590 185 A HA 0.544 4.863 4.320 -0.001 0.000 0.294 185 A C -2.055 175.536 177.584 0.011 0.000 1.046 185 A CA -0.816 51.226 52.037 0.009 0.000 0.684 185 A CB 1.455 20.465 19.000 0.016 0.000 1.279 185 A HN -0.034 nan 8.150 nan 0.000 0.415 186 D N 0.738 121.134 120.400 -0.008 0.000 2.855 186 D HA 0.575 5.214 4.640 -0.001 0.000 0.241 186 D C -1.016 175.256 176.300 -0.047 0.000 1.277 186 D CA 0.018 54.011 54.000 -0.012 0.000 0.918 186 D CB 1.292 42.076 40.800 -0.027 0.000 1.462 186 D HN 0.644 nan 8.370 nan 0.000 0.559 187 M N 4.894 124.470 119.600 -0.040 0.000 2.037 187 M HA 0.417 4.897 4.480 -0.001 0.000 0.255 187 M C -2.935 173.230 176.300 -0.225 0.000 0.914 187 M CA -1.564 53.635 55.300 -0.168 0.000 0.986 187 M CB 2.162 34.674 32.600 -0.147 0.000 1.947 187 M HN 0.001 nan 8.290 nan 0.000 0.419 188 P HA 0.406 nan 4.420 nan 0.000 0.280 188 P C -1.434 175.622 177.300 -0.406 0.000 1.244 188 P CA 0.083 63.078 63.100 -0.175 0.000 0.784 188 P CB 0.502 32.120 31.700 -0.137 0.000 0.913 189 F N 1.368 121.227 119.950 -0.151 0.000 2.594 189 F HA 0.823 5.349 4.527 -0.001 0.000 0.335 189 F C 0.301 175.876 175.800 -0.375 0.000 1.058 189 F CA -0.894 56.905 58.000 -0.336 0.000 0.981 189 F CB 1.366 40.090 39.000 -0.462 0.000 1.289 189 F HN 0.226 nan 8.300 nan 0.000 0.490 190 A N 1.072 123.665 122.820 -0.380 0.000 2.517 190 A HA 0.794 5.114 4.320 -0.001 0.000 0.297 190 A C -1.938 175.342 177.584 -0.508 0.000 1.050 190 A CA -0.524 51.322 52.037 -0.318 0.000 0.694 190 A CB 0.729 19.596 19.000 -0.223 0.000 1.277 190 A HN 0.549 nan 8.150 nan 0.000 0.400 191 F N 0.901 120.854 119.950 0.004 0.000 2.546 191 F HA 0.593 5.120 4.527 -0.001 0.000 0.320 191 F C 0.024 175.807 175.800 -0.028 0.000 1.076 191 F CA -0.956 57.037 58.000 -0.012 0.000 0.928 191 F CB 1.996 40.984 39.000 -0.019 0.000 1.189 191 F HN 0.485 nan 8.300 nan 0.000 0.465 192 L N 4.306 125.627 121.223 0.162 0.000 2.369 192 L HA 0.382 4.721 4.340 -0.001 0.000 0.279 192 L C -0.624 176.286 176.870 0.066 0.000 1.108 192 L CA 0.168 55.062 54.840 0.090 0.000 0.852 192 L CB -0.308 41.784 42.059 0.055 0.000 1.169 192 L HN 0.394 nan 8.230 nan 0.000 0.452 193 I N 6.506 127.098 120.570 0.035 0.000 2.306 193 I HA 0.383 4.553 4.170 -0.001 0.000 0.288 193 I C 0.153 176.217 176.117 -0.088 0.000 1.036 193 I CA -0.367 60.873 61.300 -0.099 0.000 1.221 193 I CB 0.475 38.309 38.000 -0.277 0.000 1.385 193 I HN 0.575 nan 8.210 nan 0.000 0.472 194 R N 5.236 125.683 120.500 -0.089 0.000 2.437 194 R HA 0.247 4.587 4.340 -0.001 0.000 0.310 194 R C -0.136 176.117 176.300 -0.078 0.000 0.955 194 R CA -0.580 55.490 56.100 -0.050 0.000 0.851 194 R CB 1.045 31.334 30.300 -0.018 0.000 1.161 194 R HN 0.676 nan 8.270 nan 0.000 0.446 195 N N 2.142 120.810 118.700 -0.054 0.000 2.783 195 N HA -0.166 4.573 4.740 -0.001 0.000 0.247 195 N C 0.363 175.815 175.510 -0.095 0.000 1.089 195 N CA 1.402 54.422 53.050 -0.050 0.000 0.690 195 N CB -1.085 37.377 38.487 -0.041 0.000 0.991 195 N HN 1.046 nan 8.380 nan 0.000 0.552 196 G N -0.438 108.266 108.800 -0.160 0.000 2.200 196 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.267 196 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.267 196 G C -0.093 174.639 174.900 -0.279 0.000 0.993 196 G CA 1.376 46.328 45.100 -0.245 0.000 0.701 196 G HN 1.059 nan 8.290 nan 0.000 0.524 197 K N -0.418 119.828 120.400 -0.257 0.000 2.501 197 K HA 0.717 5.037 4.320 -0.001 0.000 0.252 197 K C 0.332 176.803 176.600 -0.215 0.000 0.934 197 K CA -1.536 54.619 56.287 -0.221 0.000 0.797 197 K CB 1.798 34.211 32.500 -0.146 0.000 1.270 197 K HN -0.018 nan 8.250 nan 0.000 0.431 198 I N 2.563 122.984 120.570 -0.248 0.000 2.989 198 I HA -0.153 4.016 4.170 -0.001 0.000 0.311 198 I C 0.813 176.847 176.117 -0.138 0.000 1.221 198 I CA 0.955 62.108 61.300 -0.246 0.000 1.449 198 I CB 0.008 37.747 38.000 -0.436 0.000 1.325 198 I HN 1.018 nan 8.210 nan 0.000 0.557 199 E N 2.869 123.041 120.200 -0.048 0.000 2.550 199 E HA 0.142 4.491 4.350 -0.001 0.000 0.206 199 E C -0.190 176.429 176.600 0.033 0.000 0.845 199 E CA 0.323 56.713 56.400 -0.017 0.000 1.461 199 E CB 1.151 30.839 29.700 -0.020 0.000 1.452 199 E HN 0.685 nan 8.360 nan 0.000 0.780 200 S N -0.238 115.519 115.700 0.096 0.000 2.588 200 S HA 0.462 4.932 4.470 -0.001 0.000 0.269 200 S C -1.405 173.328 174.600 0.221 0.000 1.157 200 S CA -0.676 57.592 58.200 0.114 0.000 0.824 200 S CB 1.507 64.743 63.200 0.060 0.000 1.126 200 S HN 0.258 nan 8.310 nan 0.000 0.464 201 I N 1.285 121.940 120.570 0.142 0.000 2.392 201 I HA 0.824 4.994 4.170 -0.001 0.000 0.295 201 I C 0.486 176.561 176.117 -0.069 0.000 0.985 201 I CA 0.035 61.345 61.300 0.016 0.000 1.221 201 I CB 1.334 39.325 38.000 -0.014 0.000 1.366 201 I HN 0.628 nan 8.210 nan 0.000 0.467 202 A N 6.709 129.437 122.820 -0.153 0.000 1.963 202 A HA 0.428 4.748 4.320 -0.001 0.000 0.207 202 A C 0.520 177.984 177.584 -0.200 0.000 1.243 202 A CA 0.311 52.252 52.037 -0.161 0.000 0.728 202 A CB -0.095 18.792 19.000 -0.189 0.000 0.895 202 A HN 0.735 nan 8.150 nan 0.000 0.467 203 L N 0.080 121.153 121.223 -0.250 0.000 2.385 203 L HA 0.754 5.093 4.340 -0.001 0.000 0.273 203 L C -1.811 174.894 176.870 -0.275 0.000 0.990 203 L CA -0.830 53.861 54.840 -0.247 0.000 0.821 203 L CB 1.912 43.817 42.059 -0.256 0.000 1.279 203 L HN 0.302 nan 8.230 nan 0.000 0.412 204 L N 5.033 126.099 121.223 -0.262 0.000 2.541 204 L HA 0.478 4.817 4.340 -0.001 0.000 0.266 204 L C -1.307 175.381 176.870 -0.303 0.000 0.966 204 L CA -0.156 54.480 54.840 -0.340 0.000 0.871 204 L CB 1.615 43.516 42.059 -0.263 0.000 1.232 204 L HN 0.762 nan 8.230 nan 0.000 0.408 205 Q N 4.441 124.031 119.800 -0.349 0.000 2.445 205 Q HA 0.706 5.045 4.340 -0.001 0.000 0.281 205 Q C -1.240 174.584 176.000 -0.292 0.000 1.101 205 Q CA -0.961 54.683 55.803 -0.265 0.000 0.833 205 Q CB 3.538 32.149 28.738 -0.211 0.000 1.416 205 Q HN 0.503 nan 8.270 nan 0.000 0.451 206 M N 1.631 121.111 119.600 -0.199 0.000 2.643 206 M HA 0.274 4.753 4.480 -0.001 0.000 0.276 206 M C -2.491 173.745 176.300 -0.107 0.000 1.200 206 M CA -0.338 54.864 55.300 -0.163 0.000 0.863 206 M CB 2.737 35.246 32.600 -0.153 0.000 1.711 206 M HN 0.879 nan 8.290 nan 0.000 0.492 207 D N 1.556 121.908 120.400 -0.080 0.000 2.812 207 D HA 0.627 5.267 4.640 -0.001 0.000 0.210 207 D C -0.413 175.863 176.300 -0.039 0.000 1.260 207 D CA 0.258 54.223 54.000 -0.058 0.000 0.817 207 D CB 1.482 42.245 40.800 -0.060 0.000 1.694 207 D HN 1.017 nan 8.370 nan 0.000 0.530 208 G N 0.908 109.690 108.800 -0.030 0.000 2.381 208 G HA2 0.090 4.050 3.960 -0.001 0.000 0.672 208 G HA3 0.090 4.050 3.960 -0.001 0.000 0.672 208 G C -1.343 173.551 174.900 -0.011 0.000 1.324 208 G CA -1.134 43.956 45.100 -0.017 0.000 0.975 208 G HN 0.668 nan 8.290 nan 0.000 0.593 209 R N -0.187 120.311 120.500 -0.003 0.000 2.267 209 R HA 0.685 5.024 4.340 -0.001 0.000 0.319 209 R C 0.120 176.422 176.300 0.005 0.000 1.067 209 R CA 0.094 56.194 56.100 -0.000 0.000 0.936 209 R CB 0.317 30.619 30.300 0.003 0.000 1.006 209 R HN 0.550 nan 8.270 nan 0.000 0.452 210 M N 2.326 121.928 119.600 0.004 0.000 2.433 210 M HA 0.209 4.689 4.480 -0.001 0.000 0.290 210 M C -0.482 175.824 176.300 0.009 0.000 1.173 210 M CA -0.725 54.581 55.300 0.011 0.000 0.905 210 M CB 2.606 35.216 32.600 0.016 0.000 1.692 210 M HN 0.659 nan 8.290 nan 0.000 0.462 211 T N -0.759 113.801 114.554 0.010 0.000 2.904 211 T HA 0.316 4.666 4.350 -0.001 0.000 0.290 211 T C 1.113 175.821 174.700 0.012 0.000 1.018 211 T CA -0.673 61.432 62.100 0.008 0.000 1.075 211 T CB 1.521 70.392 68.868 0.005 0.000 0.986 211 T HN 0.806 nan 8.240 nan 0.000 0.523 212 R N 1.131 121.637 120.500 0.009 0.000 2.134 212 R HA -0.204 4.135 4.340 -0.001 0.000 0.248 212 R C 1.208 177.518 176.300 0.017 0.000 1.143 212 R CA 2.521 58.628 56.100 0.013 0.000 0.957 212 R CB -1.139 29.166 30.300 0.008 0.000 0.867 212 R HN 0.803 nan 8.270 nan 0.000 0.441 213 D N 0.299 120.705 120.400 0.011 0.000 2.144 213 D HA -0.126 4.514 4.640 -0.001 0.000 0.199 213 D C 1.882 178.190 176.300 0.014 0.000 0.984 213 D CA 1.208 55.214 54.000 0.009 0.000 0.834 213 D CB -0.165 40.636 40.800 0.001 0.000 0.955 213 D HN 0.466 nan 8.370 nan 0.000 0.465 214 E N -0.295 119.915 120.200 0.016 0.000 2.150 214 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 214 E C 2.115 178.746 176.600 0.051 0.000 0.985 214 E CA 0.258 56.673 56.400 0.025 0.000 0.814 214 E CB 0.213 29.926 29.700 0.022 0.000 0.752 214 E HN 0.048 nan 8.360 nan 0.000 0.466 215 V N 1.404 121.351 119.914 0.055 0.000 2.295 215 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 215 V C 1.987 178.148 176.094 0.110 0.000 1.049 215 V CA 1.849 64.203 62.300 0.089 0.000 1.024 215 V CB -0.261 31.602 31.823 0.067 0.000 0.648 215 V HN 0.215 nan 8.190 nan 0.000 0.447 216 K N -0.575 119.867 120.400 0.070 0.000 2.148 216 K HA -0.205 4.114 4.320 -0.001 0.000 0.204 216 K C 2.215 178.839 176.600 0.040 0.000 1.050 216 K CA 1.382 57.703 56.287 0.058 0.000 0.942 216 K CB -0.194 32.327 32.500 0.035 0.000 0.724 216 K HN 0.518 nan 8.250 nan 0.000 0.446 217 Q N 0.427 120.247 119.800 0.033 0.000 2.046 217 Q HA -0.112 4.228 4.340 -0.001 0.000 0.200 217 Q C 2.246 178.261 176.000 0.025 0.000 0.975 217 Q CA 1.540 57.353 55.803 0.017 0.000 0.836 217 Q CB -0.190 28.550 28.738 0.003 0.000 0.896 217 Q HN 0.362 nan 8.270 nan 0.000 0.428 218 A N 0.903 123.762 122.820 0.065 0.000 1.908 218 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 218 A C 2.041 179.591 177.584 -0.057 0.000 1.181 218 A CA 1.296 53.384 52.037 0.086 0.000 0.627 218 A CB -0.787 18.351 19.000 0.230 0.000 0.818 218 A HN 0.353 nan 8.150 nan 0.000 0.445 219 I N -0.131 120.426 120.570 -0.022 0.000 2.194 219 I HA -0.280 3.890 4.170 -0.001 0.000 0.246 219 I C 2.463 178.471 176.117 -0.180 0.000 1.093 219 I CA 1.469 62.671 61.300 -0.164 0.000 1.355 219 I CB -0.495 37.536 38.000 0.052 0.000 1.046 219 I HN 0.334 nan 8.210 nan 0.000 0.413 220 E N 0.865 121.010 120.200 -0.092 0.000 2.017 220 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 220 E C 2.313 178.853 176.600 -0.100 0.000 0.997 220 E CA 1.029 57.374 56.400 -0.091 0.000 0.804 220 E CB -0.759 28.917 29.700 -0.041 0.000 0.757 220 E HN 0.457 nan 8.360 nan 0.000 0.448 221 L N 0.595 121.788 121.223 -0.049 0.000 2.051 221 L HA -0.270 4.070 4.340 -0.001 0.000 0.214 221 L C 2.297 179.122 176.870 -0.074 0.000 1.076 221 L CA 1.725 56.565 54.840 -0.001 0.000 0.758 221 L CB -0.450 41.653 42.059 0.073 0.000 0.890 221 L HN 0.099 nan 8.230 nan 0.000 0.433 222 A N 0.006 122.704 122.820 -0.202 0.000 1.845 222 A HA -0.245 4.075 4.320 -0.001 0.000 0.215 222 A C 2.188 179.677 177.584 -0.158 0.000 1.195 222 A CA 1.832 53.728 52.037 -0.235 0.000 0.616 222 A CB -0.458 18.072 19.000 -0.784 0.000 0.832 222 A HN 0.404 nan 8.150 nan 0.000 0.443 223 K N -0.253 119.945 120.400 -0.338 0.000 2.074 223 K HA -0.220 4.100 4.320 -0.001 0.000 0.209 223 K C 2.185 178.617 176.600 -0.280 0.000 1.048 223 K CA 1.692 57.654 56.287 -0.542 0.000 0.926 223 K CB -0.214 31.934 32.500 -0.588 0.000 0.713 223 K HN 0.481 nan 8.250 nan 0.000 0.444 224 K N 0.573 120.868 120.400 -0.175 0.000 2.097 224 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 224 K C 2.212 178.768 176.600 -0.073 0.000 1.049 224 K CA 1.548 57.770 56.287 -0.109 0.000 0.933 224 K CB -0.199 32.259 32.500 -0.071 0.000 0.717 224 K HN 0.281 nan 8.250 nan 0.000 0.442 225 G N 0.403 109.172 108.800 -0.052 0.000 2.402 225 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 225 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 225 G C 1.568 176.480 174.900 0.020 0.000 1.162 225 G CA 0.838 45.935 45.100 -0.006 0.000 0.777 225 G HN 0.413 nan 8.290 nan 0.000 0.539 226 A N 0.841 123.670 122.820 0.016 0.000 1.873 226 A HA -0.027 4.293 4.320 -0.001 0.000 0.218 226 A C 2.443 180.056 177.584 0.048 0.000 1.193 226 A CA 1.542 53.620 52.037 0.069 0.000 0.629 226 A CB -0.587 18.451 19.000 0.063 0.000 0.826 226 A HN 0.350 nan 8.150 nan 0.000 0.447 227 L N -0.948 120.252 121.223 -0.039 0.000 2.083 227 L HA -0.272 4.068 4.340 -0.001 0.000 0.209 227 L C 2.922 179.839 176.870 0.078 0.000 1.083 227 L CA 1.652 56.484 54.840 -0.012 0.000 0.752 227 L CB -0.512 41.495 42.059 -0.087 0.000 0.899 227 L HN 0.511 nan 8.230 nan 0.000 0.433 228 Q N -0.281 119.543 119.800 0.041 0.000 2.046 228 Q HA -0.176 4.163 4.340 -0.001 0.000 0.200 228 Q C 2.339 178.382 176.000 0.071 0.000 0.975 228 Q CA 1.366 57.197 55.803 0.046 0.000 0.836 228 Q CB -0.039 28.707 28.738 0.013 0.000 0.896 228 Q HN 0.492 nan 8.270 nan 0.000 0.428 229 I N 0.025 120.644 120.570 0.083 0.000 2.099 229 I HA -0.322 3.848 4.170 -0.001 0.000 0.239 229 I C 2.368 178.549 176.117 0.107 0.000 1.066 229 I CA 1.608 62.960 61.300 0.087 0.000 1.324 229 I CB -0.941 37.120 38.000 0.101 0.000 1.037 229 I HN 0.282 nan 8.210 nan 0.000 0.401 230 Y N 2.405 122.722 120.300 0.028 0.000 2.096 230 Y HA -0.340 4.209 4.550 -0.001 0.000 0.278 230 Y C 2.625 178.535 175.900 0.017 0.000 1.192 230 Y CA 2.055 60.171 58.100 0.027 0.000 1.143 230 Y CB -0.292 38.179 38.460 0.018 0.000 0.963 230 Y HN 0.145 nan 8.280 nan 0.000 0.505 231 E N 0.349 120.603 120.200 0.090 0.000 2.097 231 E HA -0.247 4.103 4.350 -0.001 0.000 0.196 231 E C 2.189 178.719 176.600 -0.116 0.000 1.000 231 E CA 2.076 58.457 56.400 -0.032 0.000 0.804 231 E CB -0.488 29.251 29.700 0.065 0.000 0.740 231 E HN 0.702 nan 8.360 nan 0.000 0.454 232 M N 0.015 119.581 119.600 -0.057 0.000 2.213 232 M HA -0.185 4.294 4.480 -0.001 0.000 0.263 232 M C 2.256 178.505 176.300 -0.086 0.000 1.062 232 M CA 1.390 56.660 55.300 -0.050 0.000 1.105 232 M CB -0.409 32.184 32.600 -0.012 0.000 1.385 232 M HN 0.030 nan 8.290 nan 0.000 0.417 233 Q N 0.162 119.880 119.800 -0.138 0.000 2.079 233 Q HA -0.097 4.242 4.340 -0.001 0.000 0.200 233 Q C 2.246 178.122 176.000 -0.206 0.000 0.974 233 Q CA 1.266 56.981 55.803 -0.147 0.000 0.840 233 Q CB -0.094 28.557 28.738 -0.144 0.000 0.898 233 Q HN 0.422 nan 8.270 nan 0.000 0.430 234 R N 0.339 120.620 120.500 -0.366 0.000 2.091 234 R HA -0.199 4.141 4.340 -0.001 0.000 0.238 234 R C 2.038 178.247 176.300 -0.151 0.000 1.136 234 R CA 1.470 57.386 56.100 -0.306 0.000 0.959 234 R CB 0.011 30.086 30.300 -0.375 0.000 0.856 234 R HN 0.103 nan 8.270 nan 0.000 0.437 235 E N 0.240 120.370 120.200 -0.117 0.000 2.150 235 E HA -0.063 4.287 4.350 -0.001 0.000 0.193 235 E C 1.579 178.159 176.600 -0.033 0.000 0.985 235 E CA 1.334 57.700 56.400 -0.056 0.000 0.814 235 E CB -0.129 29.549 29.700 -0.037 0.000 0.752 235 E HN 0.369 nan 8.360 nan 0.000 0.466 236 A N 0.793 123.589 122.820 -0.040 0.000 1.908 236 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 236 A C 2.115 179.697 177.584 -0.004 0.000 1.181 236 A CA 1.481 53.510 52.037 -0.013 0.000 0.627 236 A CB -0.499 18.494 19.000 -0.012 0.000 0.818 236 A HN 0.307 nan 8.150 nan 0.000 0.445 237 I N -0.451 120.105 120.570 -0.023 0.000 2.406 237 I HA -0.119 4.050 4.170 -0.001 0.000 0.249 237 I C 2.460 178.593 176.117 0.026 0.000 1.122 237 I CA 0.710 62.007 61.300 -0.005 0.000 1.431 237 I CB -1.142 36.838 38.000 -0.033 0.000 1.087 237 I HN 0.300 nan 8.210 nan 0.000 0.424 238 L N 0.528 121.754 121.223 0.004 0.000 1.990 238 L HA -0.285 4.054 4.340 -0.001 0.000 0.213 238 L C 2.836 179.770 176.870 0.106 0.000 1.072 238 L CA 1.757 56.629 54.840 0.052 0.000 0.755 238 L CB -0.440 41.630 42.059 0.018 0.000 0.889 238 L HN 0.192 nan 8.230 nan 0.000 0.432 239 R N -0.902 119.633 120.500 0.058 0.000 2.113 239 R HA -0.219 4.121 4.340 -0.001 0.000 0.244 239 R C 2.404 178.740 176.300 0.060 0.000 1.142 239 R CA 1.554 57.684 56.100 0.051 0.000 0.953 239 R CB -0.281 30.037 30.300 0.030 0.000 0.860 239 R HN 0.206 nan 8.270 nan 0.000 0.438 240 R N -0.448 120.091 120.500 0.064 0.000 2.083 240 R HA -0.181 4.159 4.340 -0.001 0.000 0.237 240 R C 2.096 178.455 176.300 0.099 0.000 1.137 240 R CA 1.653 57.792 56.100 0.064 0.000 0.951 240 R CB -1.003 29.332 30.300 0.057 0.000 0.851 240 R HN 0.344 nan 8.270 nan 0.000 0.434 241 Y N 1.131 121.426 120.300 -0.008 0.000 2.114 241 Y HA -0.264 4.286 4.550 -0.001 0.000 0.282 241 Y C 2.168 178.066 175.900 -0.004 0.000 1.165 241 Y CA 1.718 59.815 58.100 -0.005 0.000 1.148 241 Y CB -0.513 37.944 38.460 -0.004 0.000 0.972 241 Y HN -0.047 nan 8.280 nan 0.000 0.504 242 I N 0.625 121.219 120.570 0.040 0.000 2.163 242 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 242 I C 2.340 178.414 176.117 -0.072 0.000 1.085 242 I CA 1.881 63.149 61.300 -0.053 0.000 1.347 242 I CB -0.704 37.304 38.000 0.013 0.000 1.044 242 I HN 0.268 nan 8.210 nan 0.000 0.408 243 E N 0.033 120.215 120.200 -0.030 0.000 2.023 243 E HA -0.244 4.106 4.350 -0.001 0.000 0.196 243 E C 2.362 178.931 176.600 -0.053 0.000 1.003 243 E CA 2.004 58.385 56.400 -0.032 0.000 0.809 243 E CB -0.501 29.191 29.700 -0.012 0.000 0.755 243 E HN 0.492 nan 8.360 nan 0.000 0.449 244 V N -0.129 119.751 119.914 -0.056 0.000 2.594 244 V HA -0.089 4.030 4.120 -0.001 0.000 0.253 244 V C 1.973 178.006 176.094 -0.101 0.000 1.069 244 V CA 2.153 64.416 62.300 -0.062 0.000 1.082 244 V CB -0.961 30.838 31.823 -0.039 0.000 0.680 244 V HN 0.279 nan 8.190 nan 0.000 0.469 245 G N -0.109 108.589 108.800 -0.170 0.000 2.414 245 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.215 245 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.215 245 G C 1.394 176.227 174.900 -0.112 0.000 1.188 245 G CA 0.774 45.762 45.100 -0.186 0.000 0.783 245 G HN 0.601 nan 8.290 nan 0.000 0.537 246 E N 0.550 120.694 120.200 -0.092 0.000 2.393 246 E HA -0.100 4.249 4.350 -0.001 0.000 0.201 246 E C 1.615 178.187 176.600 -0.047 0.000 1.025 246 E CA 0.600 56.965 56.400 -0.059 0.000 0.856 246 E CB 0.111 29.784 29.700 -0.045 0.000 0.771 246 E HN 0.375 nan 8.360 nan 0.000 0.526 247 E N -0.748 119.423 120.200 -0.050 0.000 2.479 247 E HA 0.064 4.414 4.350 -0.001 0.000 0.193 247 E C 1.394 177.973 176.600 -0.034 0.000 1.049 247 E CA 0.248 56.625 56.400 -0.037 0.000 0.870 247 E CB 0.280 29.960 29.700 -0.034 0.000 0.944 247 E HN 0.409 nan 8.360 nan 0.000 0.492 248 M N -0.696 118.880 119.600 -0.040 0.000 2.718 248 M HA 0.039 4.518 4.480 -0.001 0.000 0.259 248 M C 0.255 176.539 176.300 -0.027 0.000 1.240 248 M CA 0.335 55.614 55.300 -0.035 0.000 1.210 248 M CB 0.331 32.905 32.600 -0.042 0.000 1.281 248 M HN -0.168 nan 8.290 nan 0.000 0.515 249 D N 0.889 121.273 120.400 -0.027 0.000 3.006 249 D HA -0.141 4.499 4.640 -0.001 0.000 0.208 249 D C -0.151 176.131 176.300 -0.031 0.000 1.116 249 D CA 1.127 55.107 54.000 -0.033 0.000 0.998 249 D CB -0.633 40.140 40.800 -0.046 0.000 1.124 249 D HN 0.361 nan 8.370 nan 0.000 0.413 250 E N 0.000 120.185 120.200 -0.026 0.000 2.725 250 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 250 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 250 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440