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 3hqi_1_B DATA FIRST_RESID 26 DATA SEQUENCE GSKVVKFSYM WTINNFSFCR EEMGEVIKSS TFSSGXXXKL KWCLRVNPKG DATA SEQUENCE LDXXSKDYLS LYLLLVSCPK XEVRAKFKFS ILNAKGEETK AMESQRAYRF DATA SEQUENCE VQGKDWGFKK FIRRGFLLDE ANGLLPDDKL TLFCEVSVVQ DSVXXXXXXX DATA SEQUENCE XNMVKVPECR LADELGGLWE NSRFTDCCLC VAGQEFQAHK AILAARSPVF DATA SEQUENCE SAMFEHXXXX XXKNRVEIND VEPEVFKEMM CFIYTGKAPN LDKMADDLLA DATA SEQUENCE AADKYALERL KVMCEDALCS NLSVENAAEI LILADLHSAD QLKTQAVDFI DATA SEQUENCE NYHA 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 26 G C 0.000 174.907 174.900 0.012 0.000 0.946 26 G CA 0.000 45.105 45.100 0.009 0.000 0.502 27 S N -0.823 114.886 115.700 0.014 0.000 2.564 27 S HA 0.805 5.274 4.470 -0.001 0.000 0.274 27 S C -0.468 174.146 174.600 0.024 0.000 1.124 27 S CA 0.194 58.405 58.200 0.019 0.000 0.869 27 S CB 1.755 64.965 63.200 0.017 0.000 1.105 27 S HN 1.255 nan 8.310 nan 0.000 0.472 28 K N 0.775 121.194 120.400 0.031 0.000 2.345 28 K HA 0.836 5.156 4.320 -0.001 0.000 0.255 28 K C -1.251 175.377 176.600 0.047 0.000 0.934 28 K CA -0.715 55.595 56.287 0.037 0.000 0.801 28 K CB 1.491 34.014 32.500 0.038 0.000 1.137 28 K HN 0.527 nan 8.250 nan 0.000 0.424 29 V N 2.342 122.286 119.914 0.050 0.000 2.482 29 V HA 0.419 4.539 4.120 -0.001 0.000 0.295 29 V C -0.721 175.420 176.094 0.079 0.000 1.026 29 V CA -1.009 61.327 62.300 0.060 0.000 0.856 29 V CB 1.637 33.485 31.823 0.041 0.000 1.001 29 V HN 0.628 nan 8.190 nan 0.000 0.424 30 V N 5.378 125.362 119.914 0.116 0.000 2.370 30 V HA 0.527 4.647 4.120 -0.001 0.000 0.283 30 V C -0.014 176.222 176.094 0.237 0.000 1.023 30 V CA -0.707 61.693 62.300 0.168 0.000 0.857 30 V CB 1.729 33.659 31.823 0.179 0.000 0.985 30 V HN 0.971 nan 8.190 nan 0.000 0.443 31 K N 5.914 126.440 120.400 0.210 0.000 2.221 31 K HA 0.822 5.142 4.320 -0.001 0.000 0.258 31 K C -1.033 175.741 176.600 0.290 0.000 0.944 31 K CA -0.367 56.004 56.287 0.140 0.000 0.823 31 K CB 1.643 34.172 32.500 0.048 0.000 1.113 31 K HN 0.465 nan 8.250 nan 0.000 0.431 32 F N -0.994 118.940 119.950 -0.027 0.000 2.715 32 F HA 0.724 5.251 4.527 -0.001 0.000 0.318 32 F C -1.029 174.743 175.800 -0.047 0.000 1.141 32 F CA -1.119 56.880 58.000 -0.001 0.000 0.950 32 F CB 1.276 40.298 39.000 0.037 0.000 1.374 32 F HN 0.417 nan 8.300 nan 0.000 0.477 33 S N -0.173 115.607 115.700 0.133 0.000 2.632 33 S HA 0.712 5.181 4.470 -0.001 0.000 0.289 33 S C -2.319 172.251 174.600 -0.049 0.000 1.115 33 S CA -0.636 57.491 58.200 -0.121 0.000 0.889 33 S CB 2.108 65.292 63.200 -0.027 0.000 1.116 33 S HN 0.755 nan 8.310 nan 0.000 0.486 34 Y N 1.359 121.357 120.300 -0.504 0.000 2.441 34 Y HA 0.622 5.172 4.550 -0.001 0.000 0.334 34 Y C -1.236 174.527 175.900 -0.229 0.000 1.061 34 Y CA -0.714 57.069 58.100 -0.527 0.000 1.032 34 Y CB 1.373 38.995 38.460 -1.397 0.000 1.266 34 Y HN 0.689 nan 8.280 nan 0.000 0.441 35 M N 5.648 124.838 119.600 -0.682 0.000 2.383 35 M HA 0.408 4.887 4.480 -0.001 0.000 0.325 35 M C -2.126 173.848 176.300 -0.543 0.000 1.092 35 M CA -0.576 54.562 55.300 -0.270 0.000 0.961 35 M CB 1.517 34.112 32.600 -0.008 0.000 1.672 35 M HN 0.798 nan 8.290 nan 0.000 0.438 36 W N 4.434 125.504 121.300 -0.382 0.000 2.687 36 W HA 0.491 5.151 4.660 -0.001 0.000 0.328 36 W C -1.659 174.809 176.519 -0.084 0.000 1.012 36 W CA -0.516 56.681 57.345 -0.247 0.000 1.262 36 W CB 1.573 30.973 29.460 -0.101 0.000 1.331 36 W HN 0.477 nan 8.180 nan 0.000 0.433 37 T N 7.285 121.870 114.554 0.052 0.000 2.767 37 T HA 0.582 4.931 4.350 -0.001 0.000 0.284 37 T C -0.220 174.349 174.700 -0.217 0.000 0.973 37 T CA -0.313 61.719 62.100 -0.113 0.000 0.996 37 T CB 0.768 69.625 68.868 -0.018 0.000 0.927 37 T HN 0.217 nan 8.240 nan 0.000 0.456 38 I N 4.047 124.439 120.570 -0.297 0.000 2.382 38 I HA 0.290 4.460 4.170 -0.001 0.000 0.285 38 I C 0.276 176.379 176.117 -0.024 0.000 1.007 38 I CA -0.960 60.217 61.300 -0.204 0.000 1.142 38 I CB 1.095 38.917 38.000 -0.297 0.000 1.289 38 I HN 0.491 nan 8.210 nan 0.000 0.453 39 N N 5.835 124.544 118.700 0.015 0.000 2.444 39 N HA 0.075 4.815 4.740 -0.001 0.000 0.255 39 N C 0.268 175.817 175.510 0.065 0.000 1.255 39 N CA 0.109 53.180 53.050 0.035 0.000 0.933 39 N CB 0.372 38.873 38.487 0.023 0.000 1.143 39 N HN 0.546 nan 8.380 nan 0.000 0.453 40 N N 0.640 119.377 118.700 0.062 0.000 2.707 40 N HA -0.252 4.488 4.740 -0.001 0.000 0.253 40 N C 0.661 176.276 175.510 0.174 0.000 0.998 40 N CA 0.275 53.381 53.050 0.093 0.000 0.751 40 N CB -1.244 37.219 38.487 -0.040 0.000 0.920 40 N HN 0.519 nan 8.380 nan 0.000 0.539 41 F N 1.581 121.552 119.950 0.035 0.000 2.115 41 F HA -0.278 4.248 4.527 -0.001 0.000 0.300 41 F C 2.274 178.097 175.800 0.038 0.000 1.092 41 F CA 2.148 60.154 58.000 0.009 0.000 1.245 41 F CB -0.281 38.702 39.000 -0.030 0.000 0.995 41 F HN 0.205 nan 8.300 nan 0.000 0.481 42 S N -0.108 115.637 115.700 0.074 0.000 2.374 42 S HA -0.245 4.225 4.470 -0.001 0.000 0.227 42 S C 1.557 176.005 174.600 -0.255 0.000 1.037 42 S CA 1.628 59.769 58.200 -0.097 0.000 1.024 42 S CB -0.833 62.340 63.200 -0.045 0.000 0.861 42 S HN 0.371 nan 8.310 nan 0.000 0.456 43 F N 1.012 120.866 119.950 -0.160 0.000 2.795 43 F HA 0.157 4.684 4.527 -0.001 0.000 0.303 43 F C 0.649 176.352 175.800 -0.161 0.000 1.186 43 F CA -0.789 57.125 58.000 -0.144 0.000 1.415 43 F CB -0.762 38.160 39.000 -0.130 0.000 1.106 43 F HN 0.056 nan 8.300 nan 0.000 0.558 44 C N 1.505 120.716 119.300 -0.148 0.000 2.459 44 C HA 0.362 4.821 4.460 -0.001 0.000 0.358 44 C C 1.949 176.847 174.990 -0.153 0.000 1.162 44 C CA -0.351 58.560 59.018 -0.178 0.000 1.559 44 C CB -1.391 26.124 27.740 -0.375 0.000 2.132 44 C HN 0.566 nan 8.230 nan 0.000 0.536 45 R N 1.941 122.401 120.500 -0.066 0.000 2.346 45 R HA 0.079 4.419 4.340 -0.001 0.000 0.208 45 R C 0.357 176.633 176.300 -0.040 0.000 1.052 45 R CA 0.428 56.498 56.100 -0.052 0.000 1.116 45 R CB -0.863 29.430 30.300 -0.012 0.000 1.003 45 R HN 0.832 nan 8.270 nan 0.000 0.482 46 E N 1.856 122.026 120.200 -0.051 0.000 2.376 46 E HA 0.135 4.484 4.350 -0.001 0.000 0.266 46 E C -0.241 176.351 176.600 -0.014 0.000 1.009 46 E CA 0.115 56.504 56.400 -0.018 0.000 0.902 46 E CB 0.682 30.379 29.700 -0.005 0.000 0.972 46 E HN 0.420 nan 8.360 nan 0.000 0.439 47 E N 1.868 122.071 120.200 0.005 0.000 2.232 47 E HA 0.146 4.495 4.350 -0.001 0.000 0.265 47 E C 0.256 176.874 176.600 0.031 0.000 1.001 47 E CA -0.890 55.517 56.400 0.012 0.000 0.870 47 E CB 0.869 30.575 29.700 0.010 0.000 1.175 47 E HN 0.541 nan 8.360 nan 0.000 0.407 48 M N 1.149 120.772 119.600 0.038 0.000 2.256 48 M HA -0.144 4.336 4.480 -0.001 0.000 0.392 48 M C 0.814 177.146 176.300 0.052 0.000 1.406 48 M CA 2.073 57.406 55.300 0.055 0.000 0.861 48 M CB -0.496 32.135 32.600 0.053 0.000 1.977 48 M HN 0.834 nan 8.290 nan 0.000 0.492 49 G N 3.908 112.748 108.800 0.066 0.000 2.317 49 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.227 49 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.227 49 G C -0.066 174.865 174.900 0.053 0.000 1.042 49 G CA 0.227 45.359 45.100 0.054 0.000 0.623 49 G HN 0.704 nan 8.290 nan 0.000 0.509 50 E N 0.340 120.572 120.200 0.053 0.000 2.398 50 E HA 0.463 4.813 4.350 -0.001 0.000 0.263 50 E C -0.150 176.497 176.600 0.079 0.000 1.046 50 E CA 0.408 56.841 56.400 0.054 0.000 0.908 50 E CB 2.249 31.975 29.700 0.044 0.000 0.963 50 E HN 0.516 nan 8.360 nan 0.000 0.431 51 V N 4.346 124.310 119.914 0.083 0.000 2.914 51 V HA 0.525 4.645 4.120 -0.001 0.000 0.314 51 V C -1.124 175.056 176.094 0.143 0.000 1.084 51 V CA -0.642 61.729 62.300 0.118 0.000 0.963 51 V CB 1.515 33.397 31.823 0.098 0.000 1.025 51 V HN 0.512 nan 8.190 nan 0.000 0.432 52 I N 5.373 126.071 120.570 0.214 0.000 2.436 52 I HA 0.531 4.700 4.170 -0.001 0.000 0.289 52 I C -0.416 175.930 176.117 0.383 0.000 1.010 52 I CA -0.639 60.836 61.300 0.291 0.000 1.098 52 I CB 1.773 39.969 38.000 0.327 0.000 1.266 52 I HN 0.561 nan 8.210 nan 0.000 0.434 53 K N 4.946 125.505 120.400 0.265 0.000 2.221 53 K HA 0.537 4.856 4.320 -0.001 0.000 0.258 53 K C -0.003 176.572 176.600 -0.042 0.000 0.944 53 K CA -0.424 55.922 56.287 0.099 0.000 0.823 53 K CB 1.657 34.180 32.500 0.039 0.000 1.113 53 K HN 0.781 nan 8.250 nan 0.000 0.431 54 S N 1.747 117.122 115.700 -0.541 0.000 2.646 54 S HA 0.318 4.787 4.470 -0.001 0.000 0.273 54 S C 0.089 174.481 174.600 -0.347 0.000 1.168 54 S CA -0.618 57.056 58.200 -0.878 0.000 1.013 54 S CB 0.837 62.879 63.200 -1.930 0.000 1.098 54 S HN 0.677 nan 8.310 nan 0.000 0.544 55 S N 0.413 115.979 115.700 -0.224 0.000 2.632 55 S HA 0.481 4.950 4.470 -0.001 0.000 0.267 55 S C 0.428 174.964 174.600 -0.107 0.000 1.276 55 S CA -0.253 57.910 58.200 -0.063 0.000 0.998 55 S CB 0.090 63.332 63.200 0.070 0.000 0.953 55 S HN 1.140 nan 8.310 nan 0.000 0.547 56 T N -0.552 113.955 114.554 -0.078 0.000 2.868 56 T HA 0.608 4.958 4.350 -0.001 0.000 0.292 56 T C -0.378 174.303 174.700 -0.032 0.000 1.028 56 T CA -0.687 61.331 62.100 -0.136 0.000 1.059 56 T CB -0.164 68.615 68.868 -0.149 0.000 0.991 56 T HN 1.042 nan 8.240 nan 0.000 0.531 57 F N -1.294 118.534 119.950 -0.205 0.000 2.668 57 F HA 0.785 5.312 4.527 -0.001 0.000 0.309 57 F C -0.697 175.126 175.800 0.038 0.000 1.117 57 F CA -1.094 56.840 58.000 -0.110 0.000 0.951 57 F CB 1.194 40.046 39.000 -0.246 0.000 1.323 57 F HN 0.923 nan 8.300 nan 0.000 0.451 58 S N -0.182 115.583 115.700 0.108 0.000 2.651 58 S HA 0.705 5.175 4.470 -0.001 0.000 0.279 58 S C 0.441 174.850 174.600 -0.318 0.000 1.148 58 S CA -0.278 57.862 58.200 -0.100 0.000 0.837 58 S CB 0.978 64.108 63.200 -0.117 0.000 1.138 58 S HN 1.483 nan 8.310 nan 0.000 0.478 59 S N 0.291 115.471 115.700 -0.866 0.000 2.383 59 S HA 0.436 4.905 4.470 -0.001 0.000 0.229 59 S C 1.596 176.051 174.600 -0.243 0.000 1.030 59 S CA 1.398 59.083 58.200 -0.859 0.000 1.002 59 S CB -1.245 61.448 63.200 -0.845 0.000 0.829 59 S HN 2.441 nan 8.310 nan 0.000 0.467 65 L N 0.618 121.749 121.223 -0.154 0.000 2.375 65 L HA 0.717 5.056 4.340 -0.001 0.000 0.268 65 L C 0.032 176.693 176.870 -0.349 0.000 1.058 65 L CA -1.385 53.281 54.840 -0.290 0.000 0.803 65 L CB 1.748 43.636 42.059 -0.285 0.000 1.212 65 L HN 0.031 nan 8.230 nan 0.000 0.451 66 K N 1.862 121.938 120.400 -0.540 0.000 2.579 66 K HA 0.346 4.666 4.320 -0.001 0.000 0.250 66 K C -1.424 174.771 176.600 -0.675 0.000 0.952 66 K CA -0.324 55.686 56.287 -0.462 0.000 0.857 66 K CB 1.816 34.128 32.500 -0.312 0.000 1.123 66 K HN 0.389 nan 8.250 nan 0.000 0.433 67 W N 1.863 122.761 121.300 -0.671 0.000 2.630 67 W HA 0.639 5.299 4.660 -0.001 0.000 0.365 67 W C 0.545 176.483 176.519 -0.969 0.000 1.270 67 W CA -0.292 56.533 57.345 -0.866 0.000 1.291 67 W CB 0.844 29.592 29.460 -1.187 0.000 1.440 67 W HN 0.618 nan 8.180 nan 0.000 0.652 68 C N -0.458 118.629 119.300 -0.355 0.000 3.197 68 C HA 0.712 5.172 4.460 -0.001 0.000 0.343 68 C C -1.668 173.380 174.990 0.097 0.000 1.291 68 C CA -1.315 57.648 59.018 -0.091 0.000 1.191 68 C CB -0.081 27.561 27.740 -0.163 0.000 1.444 68 C HN 0.677 nan 8.230 nan 0.000 0.468 69 L N 1.802 123.026 121.223 0.003 0.000 2.334 69 L HA 0.770 5.110 4.340 -0.001 0.000 0.273 69 L C 0.159 177.016 176.870 -0.021 0.000 1.013 69 L CA -0.630 54.215 54.840 0.008 0.000 0.816 69 L CB 1.610 43.686 42.059 0.028 0.000 1.278 69 L HN 0.756 nan 8.230 nan 0.000 0.431 70 R N 1.202 121.774 120.500 0.119 0.000 2.561 70 R HA 0.693 5.033 4.340 -0.001 0.000 0.297 70 R C -1.441 175.031 176.300 0.288 0.000 0.969 70 R CA -0.596 55.626 56.100 0.203 0.000 0.879 70 R CB 2.824 33.223 30.300 0.166 0.000 1.178 70 R HN 0.340 nan 8.270 nan 0.000 0.445 71 V N 2.862 122.988 119.914 0.354 0.000 2.735 71 V HA 0.436 4.556 4.120 -0.001 0.000 0.310 71 V C -1.285 174.964 176.094 0.258 0.000 1.061 71 V CA -0.837 61.635 62.300 0.287 0.000 0.913 71 V CB 2.321 34.300 31.823 0.259 0.000 1.005 71 V HN 0.742 nan 8.190 nan 0.000 0.428 72 N N 6.776 125.624 118.700 0.247 0.000 2.621 72 N HA 0.458 5.198 4.740 -0.001 0.000 0.237 72 N C -2.276 173.361 175.510 0.212 0.000 0.997 72 N CA -1.329 51.849 53.050 0.213 0.000 0.918 72 N CB 1.956 40.578 38.487 0.226 0.000 1.122 72 N HN 0.365 nan 8.380 nan 0.000 0.510 73 P HA -0.171 nan 4.420 nan 0.000 0.216 73 P C -0.248 177.141 177.300 0.149 0.000 1.150 73 P CA 1.404 64.610 63.100 0.176 0.000 0.843 73 P CB 0.305 32.002 31.700 -0.004 0.000 0.787 74 K N -0.515 119.954 120.400 0.115 0.000 3.205 74 K HA 0.431 4.751 4.320 -0.001 0.000 0.202 74 K C 0.210 176.892 176.600 0.136 0.000 1.160 74 K CA -0.223 56.127 56.287 0.106 0.000 0.995 74 K CB 0.363 32.896 32.500 0.055 0.000 1.041 74 K HN 0.085 nan 8.250 nan 0.000 0.507 75 G N 0.728 109.640 108.800 0.187 0.000 2.856 75 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.674 75 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.674 75 G C 0.147 175.150 174.900 0.172 0.000 1.519 75 G CA -0.654 44.568 45.100 0.203 0.000 0.940 75 G HN 0.382 nan 8.290 nan 0.000 0.564 76 L N 0.381 121.712 121.223 0.178 0.000 2.477 76 L HA 0.269 4.609 4.340 -0.001 0.000 0.220 76 L C 0.915 177.842 176.870 0.096 0.000 1.106 76 L CA 1.580 56.506 54.840 0.143 0.000 0.851 76 L CB -0.296 41.866 42.059 0.171 0.000 0.994 76 L HN 0.916 nan 8.230 nan 0.000 0.462 81 K N -0.440 120.070 120.400 0.184 0.000 2.397 81 K HA 0.621 4.941 4.320 -0.001 0.000 0.202 81 K C 0.800 177.488 176.600 0.146 0.000 1.022 81 K CA 1.063 57.446 56.287 0.159 0.000 1.141 81 K CB -0.751 31.809 32.500 0.101 0.000 0.857 81 K HN 1.147 nan 8.250 nan 0.000 0.514 82 D N -0.737 119.767 120.400 0.173 0.000 2.325 82 D HA 0.389 5.028 4.640 -0.001 0.000 0.225 82 D C 0.069 176.273 176.300 -0.161 0.000 1.096 82 D CA 0.003 54.003 54.000 -0.000 0.000 0.844 82 D CB -0.411 40.351 40.800 -0.064 0.000 0.925 82 D HN 0.606 nan 8.370 nan 0.000 0.513 83 Y N -1.992 118.361 120.300 0.088 0.000 2.693 83 Y HA 0.664 5.214 4.550 -0.001 0.000 0.331 83 Y C -0.364 175.625 175.900 0.149 0.000 1.092 83 Y CA -1.301 56.863 58.100 0.106 0.000 1.131 83 Y CB 1.941 40.462 38.460 0.102 0.000 1.318 83 Y HN -0.023 nan 8.280 nan 0.000 0.510 84 L N 0.894 122.344 121.223 0.378 0.000 2.307 84 L HA 0.478 4.817 4.340 -0.001 0.000 0.284 84 L C -0.552 176.528 176.870 0.350 0.000 1.023 84 L CA 0.051 55.096 54.840 0.343 0.000 0.810 84 L CB 1.623 43.898 42.059 0.360 0.000 1.231 84 L HN 0.489 nan 8.230 nan 0.000 0.423 85 S N 3.972 119.841 115.700 0.282 0.000 2.457 85 S HA 0.647 5.116 4.470 -0.001 0.000 0.289 85 S C -0.812 173.843 174.600 0.092 0.000 1.163 85 S CA -0.383 57.947 58.200 0.217 0.000 1.078 85 S CB 1.127 64.537 63.200 0.350 0.000 0.987 85 S HN 0.359 nan 8.310 nan 0.000 0.482 86 L N 4.672 125.783 121.223 -0.188 0.000 2.362 86 L HA 0.673 5.013 4.340 -0.001 0.000 0.275 86 L C -1.843 174.636 176.870 -0.652 0.000 0.998 86 L CA -0.454 54.167 54.840 -0.365 0.000 0.820 86 L CB 0.759 42.443 42.059 -0.624 0.000 1.270 86 L HN 0.626 nan 8.230 nan 0.000 0.415 87 Y N 4.132 124.351 120.300 -0.134 0.000 2.553 87 Y HA 0.640 5.189 4.550 -0.001 0.000 0.347 87 Y C -0.923 174.975 175.900 -0.003 0.000 1.019 87 Y CA -0.923 57.160 58.100 -0.030 0.000 1.032 87 Y CB 2.089 40.544 38.460 -0.008 0.000 1.284 87 Y HN 0.517 nan 8.280 nan 0.000 0.466 88 L N 3.871 125.255 121.223 0.270 0.000 2.287 88 L HA 0.679 5.019 4.340 -0.001 0.000 0.287 88 L C -1.689 175.376 176.870 0.326 0.000 1.022 88 L CA -0.674 54.327 54.840 0.268 0.000 0.814 88 L CB 0.972 43.113 42.059 0.138 0.000 1.217 88 L HN 0.585 nan 8.230 nan 0.000 0.420 89 L N 5.565 126.932 121.223 0.239 0.000 2.346 89 L HA 0.564 4.903 4.340 -0.001 0.000 0.276 89 L C -1.283 175.616 176.870 0.048 0.000 1.006 89 L CA -0.566 54.373 54.840 0.165 0.000 0.817 89 L CB 1.738 43.826 42.059 0.048 0.000 1.272 89 L HN 0.671 nan 8.230 nan 0.000 0.421 90 L N 6.036 127.224 121.223 -0.059 0.000 2.295 90 L HA 0.314 4.654 4.340 -0.001 0.000 0.288 90 L C 0.433 177.098 176.870 -0.341 0.000 1.079 90 L CA 0.363 54.905 54.840 -0.496 0.000 0.830 90 L CB 0.961 42.701 42.059 -0.532 0.000 1.200 90 L HN 0.664 nan 8.230 nan 0.000 0.438 91 V N 3.560 123.249 119.914 -0.376 0.000 2.346 91 V HA 0.204 4.323 4.120 -0.001 0.000 0.244 91 V C 1.394 177.337 176.094 -0.252 0.000 1.037 91 V CA 1.567 63.710 62.300 -0.261 0.000 1.029 91 V CB -1.020 30.661 31.823 -0.237 0.000 0.663 91 V HN 0.930 nan 8.190 nan 0.000 0.454 92 S N -1.589 113.920 115.700 -0.319 0.000 2.588 92 S HA 0.741 5.211 4.470 -0.001 0.000 0.275 92 S C -0.688 173.736 174.600 -0.292 0.000 1.130 92 S CA 0.013 58.062 58.200 -0.251 0.000 0.855 92 S CB 2.142 65.224 63.200 -0.198 0.000 1.116 92 S HN 0.935 nan 8.310 nan 0.000 0.472 93 C N -0.581 118.592 119.300 -0.212 0.000 3.197 93 C HA 0.775 5.235 4.460 -0.001 0.000 0.343 93 C C -3.403 171.512 174.990 -0.124 0.000 1.291 93 C CA -1.292 57.611 59.018 -0.191 0.000 1.191 93 C CB 0.148 27.752 27.740 -0.227 0.000 1.444 93 C HN 0.626 nan 8.230 nan 0.000 0.468 94 P HA 0.363 nan 4.420 nan 0.000 0.286 94 P C 0.047 177.314 177.300 -0.055 0.000 1.321 94 P CA 0.255 63.314 63.100 -0.068 0.000 0.790 94 P CB 0.599 32.266 31.700 -0.055 0.000 0.897 98 V N 1.356 121.392 119.914 0.204 0.000 2.733 98 V HA 0.500 4.620 4.120 -0.001 0.000 0.306 98 V C -0.464 175.856 176.094 0.377 0.000 1.084 98 V CA -0.817 61.639 62.300 0.260 0.000 0.905 98 V CB 1.923 33.909 31.823 0.272 0.000 1.010 98 V HN 0.602 nan 8.190 nan 0.000 0.424 99 R N 2.488 123.158 120.500 0.284 0.000 2.297 99 R HA 0.841 5.181 4.340 -0.001 0.000 0.308 99 R C -0.372 176.114 176.300 0.310 0.000 1.029 99 R CA -0.260 56.001 56.100 0.268 0.000 0.929 99 R CB 1.768 32.148 30.300 0.133 0.000 1.046 99 R HN 0.887 nan 8.270 nan 0.000 0.461 100 A N 3.192 126.247 122.820 0.392 0.000 2.540 100 A HA 0.380 4.699 4.320 -0.001 0.000 0.297 100 A C -1.175 176.604 177.584 0.324 0.000 1.056 100 A CA -0.953 51.265 52.037 0.303 0.000 0.700 100 A CB 1.373 20.500 19.000 0.212 0.000 1.280 100 A HN 0.619 nan 8.150 nan 0.000 0.398 101 K N 0.882 121.356 120.400 0.124 0.000 2.110 101 K HA 0.754 5.074 4.320 -0.001 0.000 0.263 101 K C -0.982 175.620 176.600 0.003 0.000 0.975 101 K CA -0.243 56.053 56.287 0.015 0.000 0.895 101 K CB 1.296 33.751 32.500 -0.075 0.000 1.060 101 K HN 0.656 nan 8.250 nan 0.000 0.448 102 F N -0.954 118.905 119.950 -0.150 0.000 2.626 102 F HA 0.625 5.152 4.527 -0.001 0.000 0.311 102 F C -1.133 174.465 175.800 -0.337 0.000 1.088 102 F CA -1.244 56.569 58.000 -0.312 0.000 0.949 102 F CB 1.588 40.354 39.000 -0.390 0.000 1.322 102 F HN 0.334 nan 8.300 nan 0.000 0.461 103 K N 1.997 122.237 120.400 -0.267 0.000 2.553 103 K HA 0.610 4.930 4.320 -0.001 0.000 0.250 103 K C -2.433 174.088 176.600 -0.132 0.000 0.953 103 K CA -0.451 55.711 56.287 -0.209 0.000 0.800 103 K CB 1.477 33.915 32.500 -0.104 0.000 1.243 103 K HN 0.580 nan 8.250 nan 0.000 0.435 104 F N 1.314 121.408 119.950 0.240 0.000 2.507 104 F HA 0.629 5.155 4.527 -0.001 0.000 0.327 104 F C 0.422 176.367 175.800 0.241 0.000 1.068 104 F CA -0.483 57.587 58.000 0.116 0.000 0.965 104 F CB 2.108 41.023 39.000 -0.141 0.000 1.192 104 F HN 0.713 nan 8.300 nan 0.000 0.476 105 S N 0.606 116.596 115.700 0.483 0.000 2.661 105 S HA 0.807 5.276 4.470 -0.001 0.000 0.268 105 S C -1.450 173.404 174.600 0.424 0.000 1.162 105 S CA -0.957 57.531 58.200 0.480 0.000 0.817 105 S CB 1.523 64.928 63.200 0.341 0.000 1.141 105 S HN 0.428 nan 8.310 nan 0.000 0.477 106 I N 1.209 121.964 120.570 0.309 0.000 2.498 106 I HA 0.403 4.573 4.170 -0.001 0.000 0.290 106 I C -0.901 175.278 176.117 0.103 0.000 1.032 106 I CA -0.840 60.578 61.300 0.196 0.000 1.073 106 I CB 1.719 39.816 38.000 0.162 0.000 1.251 106 I HN 0.508 nan 8.210 nan 0.000 0.426 107 L N 5.578 126.830 121.223 0.049 0.000 2.350 107 L HA 0.354 4.693 4.340 -0.001 0.000 0.275 107 L C 0.006 176.861 176.870 -0.025 0.000 1.099 107 L CA -0.583 54.245 54.840 -0.020 0.000 0.808 107 L CB 0.936 42.945 42.059 -0.083 0.000 1.149 107 L HN 0.682 nan 8.230 nan 0.000 0.442 108 N N 1.507 120.188 118.700 -0.032 0.000 2.604 108 N HA 0.382 5.121 4.740 -0.001 0.000 0.297 108 N C 0.641 176.127 175.510 -0.040 0.000 1.266 108 N CA -0.204 52.828 53.050 -0.031 0.000 0.961 108 N CB 0.584 39.058 38.487 -0.022 0.000 1.166 108 N HN 0.542 nan 8.380 nan 0.000 0.601 109 A N -0.077 122.722 122.820 -0.035 0.000 1.917 109 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 109 A C 1.718 179.280 177.584 -0.036 0.000 1.182 109 A CA 1.569 53.587 52.037 -0.033 0.000 0.633 109 A CB -0.831 18.153 19.000 -0.027 0.000 0.819 109 A HN 0.722 nan 8.150 nan 0.000 0.448 110 K N -1.767 118.612 120.400 -0.036 0.000 2.432 110 K HA 0.151 4.471 4.320 -0.001 0.000 0.196 110 K C 1.003 177.570 176.600 -0.054 0.000 1.038 110 K CA 0.513 56.777 56.287 -0.038 0.000 0.986 110 K CB -0.150 32.331 32.500 -0.031 0.000 0.782 110 K HN 0.766 nan 8.250 nan 0.000 0.485 111 G N 2.124 110.883 108.800 -0.068 0.000 2.132 111 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.228 111 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.228 111 G C -0.553 174.271 174.900 -0.126 0.000 1.000 111 G CA -0.107 44.929 45.100 -0.106 0.000 0.693 111 G HN 0.397 nan 8.290 nan 0.000 0.515 112 E N 0.251 120.401 120.200 -0.084 0.000 2.227 112 E HA 0.566 4.915 4.350 -0.001 0.000 0.268 112 E C 0.066 176.637 176.600 -0.048 0.000 0.990 112 E CA -0.883 55.476 56.400 -0.068 0.000 0.856 112 E CB 1.343 31.021 29.700 -0.036 0.000 1.159 112 E HN 0.491 nan 8.360 nan 0.000 0.401 113 E N 0.895 121.084 120.200 -0.019 0.000 2.373 113 E HA 0.262 4.612 4.350 -0.001 0.000 0.263 113 E C -0.381 176.247 176.600 0.047 0.000 1.073 113 E CA -0.211 56.214 56.400 0.040 0.000 0.894 113 E CB 1.135 30.888 29.700 0.090 0.000 1.008 113 E HN 0.558 nan 8.360 nan 0.000 0.420 114 T N -1.246 113.353 114.554 0.074 0.000 2.889 114 T HA 0.267 4.617 4.350 -0.001 0.000 0.315 114 T C -0.794 173.949 174.700 0.071 0.000 1.291 114 T CA -1.201 60.935 62.100 0.061 0.000 1.028 114 T CB 1.255 70.161 68.868 0.062 0.000 1.235 114 T HN 0.319 nan 8.240 nan 0.000 0.491 115 K N -0.087 120.324 120.400 0.018 0.000 3.689 115 K HA -0.085 4.234 4.320 -0.001 0.000 0.276 115 K C 0.106 176.714 176.600 0.014 0.000 0.932 115 K CA 0.896 57.149 56.287 -0.057 0.000 0.758 115 K CB -2.145 30.281 32.500 -0.124 0.000 1.500 115 K HN 1.241 nan 8.250 nan 0.000 0.448 116 A N 1.858 124.703 122.820 0.041 0.000 2.310 116 A HA 0.766 5.085 4.320 -0.001 0.000 0.299 116 A C 0.317 177.914 177.584 0.022 0.000 1.147 116 A CA -0.469 51.638 52.037 0.115 0.000 0.818 116 A CB 0.740 19.796 19.000 0.093 0.000 1.096 116 A HN 0.365 nan 8.150 nan 0.000 0.495 117 M N 1.715 121.353 119.600 0.063 0.000 2.326 117 M HA 0.415 4.894 4.480 -0.001 0.000 0.306 117 M C -0.608 175.587 176.300 -0.175 0.000 1.054 117 M CA -0.138 55.004 55.300 -0.264 0.000 0.922 117 M CB 2.200 34.398 32.600 -0.671 0.000 1.632 117 M HN 0.939 nan 8.290 nan 0.000 0.436 118 E N 1.860 121.956 120.200 -0.174 0.000 2.340 118 E HA 0.512 4.862 4.350 -0.001 0.000 0.273 118 E C -0.975 175.595 176.600 -0.051 0.000 0.891 118 E CA -0.644 55.703 56.400 -0.089 0.000 0.757 118 E CB 1.981 31.616 29.700 -0.109 0.000 1.231 118 E HN 0.710 nan 8.360 nan 0.000 0.439 119 S N 2.495 117.997 115.700 -0.330 0.000 2.565 119 S HA 0.076 4.546 4.470 -0.001 0.000 0.276 119 S C 0.654 175.168 174.600 -0.143 0.000 1.326 119 S CA -0.408 57.596 58.200 -0.328 0.000 1.045 119 S CB 1.511 64.194 63.200 -0.860 0.000 0.918 119 S HN 0.622 nan 8.310 nan 0.000 0.505 120 Q N 0.960 120.745 119.800 -0.025 0.000 2.436 120 Q HA 0.105 4.445 4.340 -0.001 0.000 0.209 120 Q C 0.850 176.807 176.000 -0.072 0.000 0.965 120 Q CA 0.817 56.597 55.803 -0.039 0.000 0.910 120 Q CB -0.008 28.724 28.738 -0.010 0.000 0.980 120 Q HN 0.851 nan 8.270 nan 0.000 0.491 121 R N -2.751 117.697 120.500 -0.087 0.000 2.829 121 R HA 0.757 5.097 4.340 -0.001 0.000 0.267 121 R C -1.493 174.723 176.300 -0.140 0.000 1.051 121 R CA -0.763 55.247 56.100 -0.150 0.000 0.927 121 R CB 0.425 30.579 30.300 -0.242 0.000 1.292 121 R HN -0.115 nan 8.270 nan 0.000 0.445 122 A N 0.729 123.455 122.820 -0.156 0.000 2.331 122 A HA 0.578 4.898 4.320 -0.001 0.000 0.283 122 A C -1.330 176.125 177.584 -0.213 0.000 1.142 122 A CA -0.412 51.595 52.037 -0.050 0.000 0.812 122 A CB 0.129 19.128 19.000 -0.003 0.000 1.074 122 A HN 0.502 nan 8.150 nan 0.000 0.497 123 Y N 0.360 120.578 120.300 -0.137 0.000 2.496 123 Y HA 0.519 5.068 4.550 -0.001 0.000 0.331 123 Y C 0.853 176.609 175.900 -0.241 0.000 1.140 123 Y CA -0.405 57.404 58.100 -0.485 0.000 1.166 123 Y CB 1.458 39.196 38.460 -1.202 0.000 1.249 123 Y HN 0.730 nan 8.280 nan 0.000 0.479 124 R N 2.026 122.458 120.500 -0.112 0.000 2.234 124 R HA 0.393 4.733 4.340 -0.001 0.000 0.324 124 R C -1.860 174.605 176.300 0.275 0.000 1.054 124 R CA -0.098 56.091 56.100 0.149 0.000 0.912 124 R CB 0.203 30.577 30.300 0.123 0.000 1.030 124 R HN 0.521 nan 8.270 nan 0.000 0.455 125 F N 3.781 123.936 119.950 0.342 0.000 2.522 125 F HA 0.493 5.020 4.527 -0.001 0.000 0.324 125 F C -0.009 175.866 175.800 0.124 0.000 1.077 125 F CA -0.697 57.485 58.000 0.304 0.000 0.944 125 F CB 2.026 41.211 39.000 0.309 0.000 1.175 125 F HN 0.208 nan 8.300 nan 0.000 0.468 126 V N -0.515 119.551 119.914 0.254 0.000 3.159 126 V HA 0.509 4.628 4.120 -0.001 0.000 0.308 126 V C -0.680 175.425 176.094 0.018 0.000 1.190 126 V CA -1.321 61.034 62.300 0.091 0.000 1.037 126 V CB 1.479 33.337 31.823 0.059 0.000 1.060 126 V HN 0.816 nan 8.190 nan 0.000 0.437 127 Q N 0.882 120.651 119.800 -0.051 0.000 2.310 127 Q HA 0.343 4.683 4.340 -0.001 0.000 0.315 127 Q C 1.299 177.255 176.000 -0.073 0.000 1.081 127 Q CA 1.826 57.571 55.803 -0.097 0.000 0.981 127 Q CB 0.221 28.899 28.738 -0.101 0.000 1.184 127 Q HN 2.320 nan 8.270 nan 0.000 0.389 128 G N 2.744 111.490 108.800 -0.090 0.000 2.184 128 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.264 128 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.264 128 G C -0.052 174.805 174.900 -0.072 0.000 0.975 128 G CA 0.595 45.647 45.100 -0.081 0.000 0.642 128 G HN 0.651 nan 8.290 nan 0.000 0.536 129 K N 1.431 121.814 120.400 -0.028 0.000 2.144 129 K HA 0.569 4.889 4.320 -0.001 0.000 0.270 129 K C -0.093 176.528 176.600 0.035 0.000 1.005 129 K CA -0.246 56.010 56.287 -0.051 0.000 0.932 129 K CB 0.924 33.421 32.500 -0.004 0.000 1.021 129 K HN 0.362 nan 8.250 nan 0.000 0.462 130 D N 1.079 121.356 120.400 -0.204 0.000 2.552 130 D HA 0.501 5.141 4.640 -0.001 0.000 0.239 130 D C -1.249 174.788 176.300 -0.439 0.000 1.139 130 D CA -0.565 53.402 54.000 -0.055 0.000 0.914 130 D CB 0.391 41.156 40.800 -0.059 0.000 1.461 130 D HN 0.490 nan 8.370 nan 0.000 0.462 131 W N -0.481 120.836 121.300 0.028 0.000 3.217 131 W HA 0.663 5.322 4.660 -0.001 0.000 0.323 131 W C 0.160 176.578 176.519 -0.168 0.000 1.216 131 W CA -0.429 56.817 57.345 -0.166 0.000 1.194 131 W CB 2.714 31.888 29.460 -0.476 0.000 1.397 131 W HN 0.841 nan 8.180 nan 0.000 0.537 132 G N 0.241 109.103 108.800 0.103 0.000 2.364 132 G HA2 0.522 4.481 3.960 -0.001 0.000 0.286 132 G HA3 0.522 4.481 3.960 -0.001 0.000 0.286 132 G C -2.391 172.164 174.900 -0.576 0.000 1.241 132 G CA -0.978 43.918 45.100 -0.340 0.000 0.887 132 G HN 0.168 nan 8.290 nan 0.000 0.484 133 F N 1.120 121.013 119.950 -0.095 0.000 2.477 133 F HA 0.580 5.106 4.527 -0.001 0.000 0.335 133 F C 1.297 177.023 175.800 -0.123 0.000 1.130 133 F CA -0.866 57.144 58.000 0.016 0.000 0.948 133 F CB 2.414 41.547 39.000 0.221 0.000 1.154 133 F HN 0.541 nan 8.300 nan 0.000 0.439 134 K N 2.154 122.653 120.400 0.164 0.000 2.097 134 K HA -0.033 4.286 4.320 -0.001 0.000 0.206 134 K C 0.154 176.830 176.600 0.125 0.000 1.049 134 K CA 1.315 57.711 56.287 0.181 0.000 0.933 134 K CB 0.189 32.806 32.500 0.196 0.000 0.717 134 K HN 0.554 nan 8.250 nan 0.000 0.442 135 K N 0.697 121.129 120.400 0.053 0.000 2.847 135 K HA 0.064 4.384 4.320 -0.001 0.000 0.213 135 K C 0.140 176.798 176.600 0.096 0.000 1.174 135 K CA -0.403 55.784 56.287 -0.167 0.000 1.095 135 K CB 0.310 32.380 32.500 -0.718 0.000 1.581 135 K HN 0.002 nan 8.250 nan 0.000 0.514 136 F N 1.711 121.748 119.950 0.145 0.000 2.065 136 F HA -0.029 4.498 4.527 -0.001 0.000 0.298 136 F C 0.580 176.466 175.800 0.143 0.000 1.112 136 F CA 1.232 59.325 58.000 0.155 0.000 1.212 136 F CB 0.258 39.374 39.000 0.193 0.000 0.975 136 F HN 0.219 nan 8.300 nan 0.000 0.476 137 I N -0.946 119.600 120.570 -0.041 0.000 2.908 137 I HA 0.237 4.406 4.170 -0.001 0.000 0.300 137 I C -0.782 175.384 176.117 0.082 0.000 1.385 137 I CA -1.121 60.085 61.300 -0.157 0.000 1.004 137 I CB 1.739 39.460 38.000 -0.464 0.000 1.309 137 I HN -0.157 nan 8.210 nan 0.000 0.449 138 R N 5.215 125.651 120.500 -0.107 0.000 2.267 138 R HA 0.349 4.689 4.340 -0.001 0.000 0.319 138 R C 0.823 177.054 176.300 -0.115 0.000 1.067 138 R CA -0.080 55.789 56.100 -0.384 0.000 0.936 138 R CB 0.856 30.897 30.300 -0.432 0.000 1.006 138 R HN 0.690 nan 8.270 nan 0.000 0.452 139 R N 2.837 123.276 120.500 -0.103 0.000 2.112 139 R HA -0.205 4.135 4.340 -0.001 0.000 0.242 139 R C 2.013 178.323 176.300 0.018 0.000 1.137 139 R CA 2.036 58.148 56.100 0.020 0.000 0.944 139 R CB -0.594 29.723 30.300 0.028 0.000 0.857 139 R HN 0.936 nan 8.270 nan 0.000 0.435 140 G N 0.560 109.345 108.800 -0.025 0.000 2.513 140 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.219 140 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.219 140 G C 1.259 176.173 174.900 0.025 0.000 1.160 140 G CA 0.968 46.063 45.100 -0.008 0.000 0.767 140 G HN 0.313 nan 8.290 nan 0.000 0.571 141 F N 0.467 120.362 119.950 -0.093 0.000 2.146 141 F HA 0.078 4.605 4.527 -0.001 0.000 0.298 141 F C 2.320 178.081 175.800 -0.065 0.000 1.096 141 F CA 1.148 59.101 58.000 -0.079 0.000 1.275 141 F CB -0.201 38.740 39.000 -0.097 0.000 1.008 141 F HN 0.111 nan 8.300 nan 0.000 0.480 142 L N 0.104 121.381 121.223 0.090 0.000 2.131 142 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 142 L C 1.821 178.662 176.870 -0.049 0.000 1.092 142 L CA 1.718 56.562 54.840 0.007 0.000 0.759 142 L CB -0.696 41.385 42.059 0.038 0.000 0.903 142 L HN 0.220 nan 8.230 nan 0.000 0.435 143 L N -1.142 120.065 121.223 -0.026 0.000 2.446 143 L HA 0.026 4.365 4.340 -0.001 0.000 0.219 143 L C 0.355 177.178 176.870 -0.079 0.000 1.116 143 L CA -0.058 54.769 54.840 -0.023 0.000 0.844 143 L CB -0.284 41.777 42.059 0.003 0.000 0.970 143 L HN 0.173 nan 8.230 nan 0.000 0.457 144 D N 0.901 121.213 120.400 -0.146 0.000 2.358 144 D HA -0.045 4.595 4.640 -0.001 0.000 0.258 144 D C 0.981 177.169 176.300 -0.185 0.000 1.223 144 D CA 0.293 54.192 54.000 -0.168 0.000 0.886 144 D CB 0.892 41.558 40.800 -0.224 0.000 1.120 144 D HN 0.177 nan 8.370 nan 0.000 0.482 145 E N 2.554 122.682 120.200 -0.119 0.000 2.401 145 E HA -0.172 4.177 4.350 -0.001 0.000 0.199 145 E C 1.567 178.096 176.600 -0.119 0.000 1.023 145 E CA 0.610 56.949 56.400 -0.101 0.000 0.859 145 E CB 0.101 29.765 29.700 -0.061 0.000 0.780 145 E HN 0.580 nan 8.360 nan 0.000 0.523 146 A N 1.396 124.130 122.820 -0.144 0.000 2.015 146 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 146 A C 1.634 179.115 177.584 -0.170 0.000 1.163 146 A CA 1.245 53.201 52.037 -0.135 0.000 0.646 146 A CB -0.371 18.553 19.000 -0.126 0.000 0.806 146 A HN 0.232 nan 8.150 nan 0.000 0.448 147 N N -1.046 117.489 118.700 -0.275 0.000 2.424 147 N HA 0.246 4.985 4.740 -0.001 0.000 0.178 147 N C 0.981 176.387 175.510 -0.173 0.000 1.060 147 N CA 0.365 53.229 53.050 -0.311 0.000 0.901 147 N CB 0.075 38.123 38.487 -0.732 0.000 0.979 147 N HN 0.528 nan 8.380 nan 0.000 0.451 148 G N 1.377 110.091 108.800 -0.144 0.000 2.305 148 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.287 148 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.287 148 G C 0.511 175.368 174.900 -0.073 0.000 1.036 148 G CA 0.182 45.229 45.100 -0.089 0.000 0.887 148 G HN 0.304 nan 8.290 nan 0.000 0.505 149 L N -1.421 119.749 121.223 -0.088 0.000 2.558 149 L HA 0.324 4.664 4.340 -0.001 0.000 0.225 149 L C 1.423 178.249 176.870 -0.074 0.000 1.128 149 L CA 0.393 55.195 54.840 -0.063 0.000 0.868 149 L CB 0.166 42.195 42.059 -0.050 0.000 1.006 149 L HN 0.286 nan 8.230 nan 0.000 0.454 150 L N 1.763 122.947 121.223 -0.066 0.000 2.839 150 L HA 0.302 4.642 4.340 -0.001 0.000 0.259 150 L C -2.241 174.614 176.870 -0.024 0.000 1.369 150 L CA -1.437 53.374 54.840 -0.048 0.000 0.845 150 L CB 0.522 42.569 42.059 -0.019 0.000 1.181 150 L HN -0.118 nan 8.230 nan 0.000 0.529 151 P HA 0.034 nan 4.420 nan 0.000 0.262 151 P C -0.261 177.036 177.300 -0.006 0.000 1.199 151 P CA 0.497 63.585 63.100 -0.019 0.000 0.763 151 P CB 0.970 32.656 31.700 -0.024 0.000 0.790 152 D N 1.599 122.001 120.400 0.004 0.000 3.076 152 D HA -0.189 4.451 4.640 -0.001 0.000 0.218 152 D C 0.356 176.673 176.300 0.028 0.000 1.156 152 D CA 1.820 55.829 54.000 0.014 0.000 0.921 152 D CB -1.818 38.986 40.800 0.007 0.000 1.113 152 D HN 0.627 nan 8.370 nan 0.000 0.418 153 D N -0.977 119.446 120.400 0.039 0.000 2.870 153 D HA -0.216 4.423 4.640 -0.001 0.000 0.228 153 D C -0.770 175.578 176.300 0.080 0.000 1.147 153 D CA 1.181 55.229 54.000 0.079 0.000 0.757 153 D CB -0.502 40.365 40.800 0.113 0.000 1.091 153 D HN 0.448 nan 8.370 nan 0.000 0.429 154 K N 0.339 120.756 120.400 0.028 0.000 2.339 154 K HA 0.457 4.777 4.320 -0.001 0.000 0.264 154 K C -0.533 176.031 176.600 -0.060 0.000 0.986 154 K CA -1.122 55.165 56.287 0.001 0.000 0.866 154 K CB 1.804 34.297 32.500 -0.010 0.000 1.103 154 K HN 0.076 nan 8.250 nan 0.000 0.441 155 L N 2.758 123.907 121.223 -0.122 0.000 2.276 155 L HA 0.278 4.617 4.340 -0.001 0.000 0.286 155 L C -0.751 175.992 176.870 -0.211 0.000 1.061 155 L CA 0.536 55.220 54.840 -0.260 0.000 0.807 155 L CB 1.203 42.908 42.059 -0.589 0.000 1.177 155 L HN 0.519 nan 8.230 nan 0.000 0.429 156 T N 6.644 121.116 114.554 -0.136 0.000 2.893 156 T HA 0.466 4.816 4.350 -0.001 0.000 0.324 156 T C -0.077 174.617 174.700 -0.009 0.000 1.082 156 T CA -0.360 61.694 62.100 -0.077 0.000 0.983 156 T CB 0.132 68.972 68.868 -0.045 0.000 1.005 156 T HN 0.413 nan 8.240 nan 0.000 0.475 157 L N 3.211 124.437 121.223 0.006 0.000 2.326 157 L HA 0.609 4.949 4.340 -0.001 0.000 0.278 157 L C -0.425 176.574 176.870 0.215 0.000 1.092 157 L CA -0.844 54.053 54.840 0.096 0.000 0.810 157 L CB 0.622 42.712 42.059 0.052 0.000 1.153 157 L HN 0.470 nan 8.230 nan 0.000 0.439 158 F N 3.019 123.005 119.950 0.060 0.000 2.520 158 F HA 0.547 5.073 4.527 -0.001 0.000 0.322 158 F C -0.552 175.341 175.800 0.155 0.000 1.103 158 F CA -1.212 56.821 58.000 0.056 0.000 0.926 158 F CB 1.547 40.576 39.000 0.047 0.000 1.154 158 F HN 0.450 nan 8.300 nan 0.000 0.453 159 C N 6.180 125.212 119.300 -0.447 0.000 2.431 159 C HA 0.666 5.126 4.460 -0.001 0.000 0.321 159 C C -1.122 173.540 174.990 -0.547 0.000 1.202 159 C CA -0.265 58.640 59.018 -0.188 0.000 1.398 159 C CB 0.563 28.384 27.740 0.133 0.000 2.047 159 C HN 0.925 nan 8.230 nan 0.000 0.465 160 E N 3.654 123.616 120.200 -0.396 0.000 2.199 160 E HA 0.670 5.020 4.350 -0.001 0.000 0.269 160 E C -1.109 175.254 176.600 -0.396 0.000 0.899 160 E CA -0.582 55.569 56.400 -0.416 0.000 0.772 160 E CB 2.239 31.776 29.700 -0.272 0.000 1.155 160 E HN 0.546 nan 8.360 nan 0.000 0.408 161 V N 1.698 121.230 119.914 -0.636 0.000 2.823 161 V HA 0.451 4.570 4.120 -0.001 0.000 0.312 161 V C -0.536 175.192 176.094 -0.610 0.000 1.072 161 V CA -0.712 61.131 62.300 -0.760 0.000 0.937 161 V CB 2.215 33.191 31.823 -1.412 0.000 1.013 161 V HN 0.617 nan 8.190 nan 0.000 0.430 162 S N 2.270 117.772 115.700 -0.329 0.000 2.789 162 S HA 0.494 4.964 4.470 -0.001 0.000 0.286 162 S C -0.624 173.956 174.600 -0.034 0.000 1.153 162 S CA -0.406 57.713 58.200 -0.135 0.000 1.084 162 S CB 1.539 64.689 63.200 -0.083 0.000 1.036 162 S HN 0.446 nan 8.310 nan 0.000 0.484 163 V N 4.349 124.303 119.914 0.066 0.000 2.432 163 V HA 0.488 4.608 4.120 -0.001 0.000 0.275 163 V C 0.153 176.317 176.094 0.116 0.000 1.043 163 V CA -0.623 61.764 62.300 0.145 0.000 0.925 163 V CB 1.298 33.278 31.823 0.261 0.000 0.985 163 V HN 0.685 nan 8.190 nan 0.000 0.466 164 V N 3.165 123.140 119.914 0.102 0.000 2.495 164 V HA 0.730 4.849 4.120 -0.001 0.000 0.298 164 V C -0.602 175.537 176.094 0.075 0.000 1.031 164 V CA -0.493 61.850 62.300 0.072 0.000 0.871 164 V CB 1.514 33.363 31.823 0.044 0.000 0.988 164 V HN 0.899 nan 8.190 nan 0.000 0.432 165 Q N 1.778 121.615 119.800 0.061 0.000 2.421 165 Q HA 0.437 4.776 4.340 -0.001 0.000 0.280 165 Q C -1.579 174.443 176.000 0.037 0.000 1.085 165 Q CA -0.798 55.037 55.803 0.054 0.000 0.807 165 Q CB 2.890 31.664 28.738 0.059 0.000 1.405 165 Q HN 0.894 nan 8.270 nan 0.000 0.419 166 D N 0.437 120.856 120.400 0.031 0.000 2.308 166 D HA 0.063 4.702 4.640 -0.001 0.000 0.251 166 D C 0.860 177.173 176.300 0.021 0.000 1.127 166 D CA 0.159 54.172 54.000 0.022 0.000 0.876 166 D CB 1.560 42.371 40.800 0.018 0.000 1.176 166 D HN 0.614 nan 8.370 nan 0.000 0.446 167 S N 2.460 118.170 115.700 0.018 0.000 2.356 167 S HA -0.092 4.377 4.470 -0.001 0.000 0.223 167 S C 1.308 175.916 174.600 0.013 0.000 1.032 167 S CA 0.608 58.817 58.200 0.016 0.000 1.005 167 S CB -0.430 62.779 63.200 0.014 0.000 0.867 167 S HN 0.313 nan 8.310 nan 0.000 0.449 178 M N 0.627 120.225 119.600 -0.004 0.000 2.371 178 M HA 0.454 4.933 4.480 -0.001 0.000 0.246 178 M C -0.138 176.159 176.300 -0.005 0.000 1.103 178 M CA -0.153 55.145 55.300 -0.003 0.000 1.010 178 M CB -0.381 32.220 32.600 0.000 0.000 1.457 178 M HN -0.093 nan 8.290 nan 0.000 0.486 179 V N 2.500 122.409 119.914 -0.009 0.000 2.384 179 V HA 0.360 4.480 4.120 -0.001 0.000 0.287 179 V C -0.304 175.781 176.094 -0.014 0.000 1.020 179 V CA -0.683 61.610 62.300 -0.011 0.000 0.850 179 V CB 1.563 33.379 31.823 -0.012 0.000 0.987 179 V HN 0.160 nan 8.190 nan 0.000 0.436 180 K N 3.858 124.251 120.400 -0.013 0.000 2.310 180 K HA 0.423 4.742 4.320 -0.001 0.000 0.290 180 K C -0.655 175.934 176.600 -0.017 0.000 1.077 180 K CA 0.056 56.334 56.287 -0.015 0.000 0.922 180 K CB 1.005 33.498 32.500 -0.011 0.000 1.057 180 K HN 0.488 nan 8.250 nan 0.000 0.479 181 V N 6.210 126.111 119.914 -0.022 0.000 2.394 181 V HA 0.298 4.417 4.120 -0.001 0.000 0.282 181 V C -1.845 174.234 176.094 -0.025 0.000 1.031 181 V CA -1.977 60.308 62.300 -0.025 0.000 0.881 181 V CB 1.029 32.834 31.823 -0.031 0.000 0.982 181 V HN 0.688 nan 8.190 nan 0.000 0.451 182 P HA 0.203 nan 4.420 nan 0.000 0.268 182 P C -0.387 176.897 177.300 -0.026 0.000 1.208 182 P CA -0.342 62.745 63.100 -0.021 0.000 0.777 182 P CB 0.496 32.185 31.700 -0.019 0.000 0.875 183 E N 0.021 120.206 120.200 -0.025 0.000 2.392 183 E HA 0.125 4.475 4.350 -0.001 0.000 0.259 183 E C -0.182 176.400 176.600 -0.030 0.000 1.108 183 E CA -0.419 55.963 56.400 -0.029 0.000 0.916 183 E CB 0.017 29.702 29.700 -0.024 0.000 0.989 183 E HN 0.388 nan 8.360 nan 0.000 0.432 184 C N 2.293 121.572 119.300 -0.036 0.000 2.633 184 C HA 0.134 4.593 4.460 -0.001 0.000 0.415 184 C C 0.960 175.932 174.990 -0.031 0.000 1.393 184 C CA -0.234 58.762 59.018 -0.037 0.000 1.700 184 C CB -0.975 26.738 27.740 -0.045 0.000 2.541 184 C HN 0.759 nan 8.230 nan 0.000 0.603 185 R N 4.409 124.892 120.500 -0.028 0.000 2.652 185 R HA 0.218 4.558 4.340 -0.001 0.000 0.372 185 R C 1.034 177.319 176.300 -0.024 0.000 1.104 185 R CA -0.426 55.661 56.100 -0.022 0.000 1.072 185 R CB -0.238 30.053 30.300 -0.016 0.000 1.367 185 R HN 0.657 nan 8.270 nan 0.000 0.577 186 L N 1.322 122.525 121.223 -0.035 0.000 1.989 186 L HA -0.066 4.274 4.340 -0.001 0.000 0.211 186 L C 2.385 179.233 176.870 -0.036 0.000 1.071 186 L CA 2.381 57.196 54.840 -0.041 0.000 0.749 186 L CB -0.604 41.422 42.059 -0.055 0.000 0.890 186 L HN 0.331 nan 8.230 nan 0.000 0.431 187 A N -0.732 122.063 122.820 -0.041 0.000 1.917 187 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 187 A C 2.037 179.619 177.584 -0.003 0.000 1.182 187 A CA 2.158 54.173 52.037 -0.036 0.000 0.633 187 A CB -0.979 17.992 19.000 -0.048 0.000 0.819 187 A HN 0.637 nan 8.150 nan 0.000 0.448 188 D N -0.590 119.810 120.400 0.000 0.000 2.178 188 D HA -0.101 4.538 4.640 -0.001 0.000 0.202 188 D C 1.899 178.215 176.300 0.026 0.000 0.974 188 D CA 1.327 55.337 54.000 0.017 0.000 0.841 188 D CB -0.276 40.530 40.800 0.010 0.000 0.953 188 D HN 0.677 nan 8.370 nan 0.000 0.478 189 E N 0.397 120.606 120.200 0.015 0.000 2.112 189 E HA -0.008 4.342 4.350 -0.001 0.000 0.190 189 E C 2.347 178.969 176.600 0.037 0.000 0.979 189 E CA 0.228 56.639 56.400 0.018 0.000 0.814 189 E CB 0.087 29.785 29.700 -0.002 0.000 0.762 189 E HN 0.241 nan 8.360 nan 0.000 0.460 190 L N 0.489 121.735 121.223 0.038 0.000 2.217 190 L HA -0.037 4.302 4.340 -0.001 0.000 0.211 190 L C 2.467 179.466 176.870 0.215 0.000 1.107 190 L CA 0.872 55.763 54.840 0.085 0.000 0.783 190 L CB -0.499 41.575 42.059 0.024 0.000 0.919 190 L HN 0.232 nan 8.230 nan 0.000 0.442 191 G N -0.163 108.726 108.800 0.149 0.000 2.408 191 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.217 191 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.217 191 G C 1.572 176.556 174.900 0.141 0.000 1.150 191 G CA 0.666 45.866 45.100 0.166 0.000 0.776 191 G HN 0.470 nan 8.290 nan 0.000 0.542 192 G N 0.598 109.456 108.800 0.096 0.000 2.443 192 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.219 192 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.219 192 G C 1.665 176.608 174.900 0.071 0.000 1.131 192 G CA 0.672 45.810 45.100 0.064 0.000 0.775 192 G HN 0.339 nan 8.290 nan 0.000 0.547 193 L N -0.087 121.205 121.223 0.115 0.000 2.083 193 L HA 0.043 4.382 4.340 -0.001 0.000 0.209 193 L C 2.357 179.332 176.870 0.174 0.000 1.083 193 L CA 1.344 56.277 54.840 0.155 0.000 0.752 193 L CB -0.434 41.692 42.059 0.111 0.000 0.899 193 L HN 0.601 nan 8.230 nan 0.000 0.433 194 W N 0.167 121.325 121.300 -0.236 0.000 2.481 194 W HA -0.073 4.587 4.660 -0.001 0.000 0.293 194 W C 1.773 178.171 176.519 -0.203 0.000 1.201 194 W CA 0.832 57.878 57.345 -0.499 0.000 1.328 194 W CB -0.027 28.627 29.460 -1.345 0.000 1.112 194 W HN 0.195 nan 8.180 nan 0.000 0.546 195 E N 0.410 120.437 120.200 -0.289 0.000 2.268 195 E HA -0.155 4.195 4.350 -0.001 0.000 0.195 195 E C 1.128 177.580 176.600 -0.247 0.000 0.995 195 E CA 0.883 57.095 56.400 -0.313 0.000 0.836 195 E CB -0.075 29.583 29.700 -0.070 0.000 0.763 195 E HN 0.252 nan 8.360 nan 0.000 0.491 196 N N -0.308 118.297 118.700 -0.159 0.000 2.170 196 N HA 0.053 4.792 4.740 -0.001 0.000 0.222 196 N C -0.677 174.776 175.510 -0.094 0.000 1.218 196 N CA 0.162 53.148 53.050 -0.107 0.000 0.889 196 N CB 1.343 39.807 38.487 -0.039 0.000 1.083 196 N HN -0.165 nan 8.380 nan 0.000 0.520 197 S N 1.229 116.861 115.700 -0.113 0.000 3.550 197 S HA -0.213 4.256 4.470 -0.001 0.000 0.372 197 S C 0.095 174.706 174.600 0.018 0.000 0.966 197 S CA 0.529 58.693 58.200 -0.061 0.000 1.229 197 S CB -1.243 61.872 63.200 -0.141 0.000 0.917 197 S HN 0.393 nan 8.310 nan 0.000 0.496 198 R N -0.141 120.452 120.500 0.155 0.000 2.297 198 R HA 0.487 4.826 4.340 -0.001 0.000 0.308 198 R C 0.325 176.906 176.300 0.469 0.000 1.029 198 R CA -0.755 55.462 56.100 0.196 0.000 0.929 198 R CB 0.138 30.624 30.300 0.309 0.000 1.046 198 R HN 0.302 nan 8.270 nan 0.000 0.461 199 F N -0.324 119.696 119.950 0.118 0.000 3.090 199 F HA -0.280 4.247 4.527 -0.001 0.000 0.282 199 F C 0.845 176.697 175.800 0.087 0.000 0.923 199 F CA 0.944 59.016 58.000 0.120 0.000 0.977 199 F CB -2.374 36.714 39.000 0.147 0.000 0.954 199 F HN 0.553 nan 8.300 nan 0.000 0.695 200 T N -2.292 112.259 114.554 -0.006 0.000 2.860 200 T HA 0.432 4.782 4.350 -0.001 0.000 0.299 200 T C 0.752 175.362 174.700 -0.150 0.000 1.045 200 T CA 0.167 62.056 62.100 -0.352 0.000 1.071 200 T CB 1.847 70.555 68.868 -0.266 0.000 0.985 200 T HN 0.383 nan 8.240 nan 0.000 0.537 201 D N -1.962 118.337 120.400 -0.169 0.000 2.516 201 D HA 0.225 4.864 4.640 -0.001 0.000 0.241 201 D C 0.466 176.716 176.300 -0.084 0.000 1.246 201 D CA -0.442 53.508 54.000 -0.083 0.000 0.808 201 D CB -0.249 40.519 40.800 -0.054 0.000 1.147 201 D HN 0.895 nan 8.370 nan 0.000 0.527 202 C N -1.259 117.994 119.300 -0.077 0.000 3.173 202 C HA 0.835 5.294 4.460 -0.001 0.000 0.310 202 C C -0.719 174.301 174.990 0.050 0.000 1.306 202 C CA -1.363 57.644 59.018 -0.017 0.000 1.426 202 C CB 1.267 28.973 27.740 -0.057 0.000 1.800 202 C HN 0.368 nan 8.230 nan 0.000 0.470 203 C N 2.759 122.117 119.300 0.098 0.000 2.379 203 C HA 0.794 5.254 4.460 -0.001 0.000 0.323 203 C C -0.538 174.564 174.990 0.187 0.000 1.262 203 C CA -0.390 58.703 59.018 0.126 0.000 1.581 203 C CB -0.301 27.486 27.740 0.077 0.000 2.221 203 C HN 0.907 nan 8.230 nan 0.000 0.497 204 L N 6.126 127.498 121.223 0.247 0.000 2.294 204 L HA 0.407 4.747 4.340 -0.001 0.000 0.283 204 L C 0.010 176.995 176.870 0.191 0.000 1.015 204 L CA -0.248 54.743 54.840 0.251 0.000 0.831 204 L CB 1.041 43.316 42.059 0.360 0.000 1.217 204 L HN 0.694 nan 8.230 nan 0.000 0.420 205 C N 5.280 124.646 119.300 0.110 0.000 2.281 205 C HA 0.536 4.995 4.460 -0.001 0.000 0.336 205 C C 0.361 175.351 174.990 0.000 0.000 1.217 205 C CA -0.373 58.685 59.018 0.068 0.000 1.730 205 C CB -0.120 27.651 27.740 0.052 0.000 2.338 205 C HN 0.575 nan 8.230 nan 0.000 0.521 206 V N 7.322 127.233 119.914 -0.005 0.000 2.294 206 V HA 0.552 4.671 4.120 -0.001 0.000 0.272 206 V C 0.877 176.977 176.094 0.009 0.000 1.027 206 V CA 0.313 62.551 62.300 -0.103 0.000 0.823 206 V CB 0.622 32.246 31.823 -0.332 0.000 1.030 206 V HN 1.361 nan 8.190 nan 0.000 0.457 207 A N 4.193 127.015 122.820 0.004 0.000 2.560 207 A HA 0.034 4.354 4.320 -0.001 0.000 0.299 207 A C 1.798 179.396 177.584 0.024 0.000 1.484 207 A CA 1.357 53.407 52.037 0.021 0.000 0.749 207 A CB -1.432 17.587 19.000 0.032 0.000 1.072 207 A HN 2.494 nan 8.150 nan 0.000 0.426 208 G N -1.872 106.938 108.800 0.017 0.000 2.527 208 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.218 208 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.218 208 G C 0.267 175.162 174.900 -0.008 0.000 1.177 208 G CA 0.652 45.756 45.100 0.006 0.000 0.695 208 G HN 1.365 nan 8.290 nan 0.000 0.517 209 Q N 1.562 121.362 119.800 0.000 0.000 2.337 209 Q HA 0.403 4.742 4.340 -0.001 0.000 0.270 209 Q C -0.248 175.696 176.000 -0.092 0.000 1.002 209 Q CA 0.364 56.121 55.803 -0.077 0.000 0.888 209 Q CB 0.595 29.297 28.738 -0.060 0.000 1.222 209 Q HN 0.586 nan 8.270 nan 0.000 0.400 210 E N 2.447 122.516 120.200 -0.217 0.000 2.134 210 E HA 0.299 4.649 4.350 -0.001 0.000 0.278 210 E C -1.192 175.226 176.600 -0.304 0.000 0.959 210 E CA -0.208 56.109 56.400 -0.139 0.000 0.783 210 E CB 0.820 30.462 29.700 -0.096 0.000 1.095 210 E HN 0.312 nan 8.360 nan 0.000 0.399 211 F N 1.420 121.406 119.950 0.059 0.000 2.508 211 F HA 0.276 4.803 4.527 -0.001 0.000 0.325 211 F C 0.418 176.287 175.800 0.114 0.000 1.090 211 F CA -0.795 57.276 58.000 0.118 0.000 0.945 211 F CB 1.710 40.932 39.000 0.370 0.000 1.156 211 F HN 0.193 nan 8.300 nan 0.000 0.463 212 Q N 2.164 122.087 119.800 0.205 0.000 2.293 212 Q HA 0.809 5.149 4.340 -0.001 0.000 0.261 212 Q C -0.701 175.411 176.000 0.186 0.000 0.960 212 Q CA -0.807 55.063 55.803 0.111 0.000 0.882 212 Q CB 2.357 31.076 28.738 -0.031 0.000 1.275 212 Q HN 0.804 nan 8.270 nan 0.000 0.445 213 A N 2.059 124.963 122.820 0.140 0.000 2.525 213 A HA 0.723 5.043 4.320 -0.001 0.000 0.291 213 A C -1.659 175.834 177.584 -0.152 0.000 1.268 213 A CA -0.735 51.430 52.037 0.214 0.000 0.712 213 A CB 1.091 20.337 19.000 0.410 0.000 1.320 213 A HN 0.784 nan 8.150 nan 0.000 0.456 214 H N 0.099 119.306 119.070 0.229 0.000 2.589 214 H HA 0.464 5.019 4.556 -0.001 0.000 0.335 214 H C 0.386 175.668 175.328 -0.077 0.000 1.019 214 H CA -0.581 55.507 56.048 0.067 0.000 1.213 214 H CB 1.683 31.506 29.762 0.101 0.000 1.472 214 H HN 0.658 nan 8.280 nan 0.000 0.508 215 K N 2.131 122.434 120.400 -0.162 0.000 2.009 215 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 215 K C 2.142 178.653 176.600 -0.149 0.000 1.049 215 K CA 1.639 57.667 56.287 -0.432 0.000 0.929 215 K CB -0.087 31.876 32.500 -0.896 0.000 0.714 215 K HN 0.672 nan 8.250 nan 0.000 0.440 216 A N 1.368 124.129 122.820 -0.098 0.000 1.884 216 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 216 A C 2.189 179.740 177.584 -0.054 0.000 1.197 216 A CA 1.950 53.957 52.037 -0.050 0.000 0.637 216 A CB -0.923 18.049 19.000 -0.047 0.000 0.827 216 A HN 0.265 nan 8.150 nan 0.000 0.450 217 I N -0.502 120.009 120.570 -0.097 0.000 2.226 217 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 217 I C 2.436 178.440 176.117 -0.188 0.000 1.100 217 I CA 1.222 62.393 61.300 -0.215 0.000 1.374 217 I CB -0.418 37.324 38.000 -0.431 0.000 1.057 217 I HN 0.322 nan 8.210 nan 0.000 0.413 218 L N 0.525 121.675 121.223 -0.122 0.000 2.046 218 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 218 L C 2.854 179.789 176.870 0.108 0.000 1.077 218 L CA 1.365 56.153 54.840 -0.087 0.000 0.747 218 L CB -0.703 41.234 42.059 -0.203 0.000 0.896 218 L HN 0.245 nan 8.230 nan 0.000 0.432 219 A N -0.076 122.853 122.820 0.181 0.000 1.930 219 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 219 A C 2.460 180.109 177.584 0.109 0.000 1.175 219 A CA 1.430 53.599 52.037 0.219 0.000 0.627 219 A CB -0.522 18.626 19.000 0.246 0.000 0.815 219 A HN 0.386 nan 8.150 nan 0.000 0.443 220 A N -1.115 121.728 122.820 0.038 0.000 2.067 220 A HA 0.000 4.320 4.320 -0.001 0.000 0.219 220 A C 2.118 179.701 177.584 -0.002 0.000 1.158 220 A CA 1.598 53.635 52.037 -0.001 0.000 0.661 220 A CB -0.249 18.721 19.000 -0.049 0.000 0.801 220 A HN 0.439 nan 8.150 nan 0.000 0.452 221 R N -1.486 119.019 120.500 0.009 0.000 2.404 221 R HA 0.197 4.537 4.340 -0.001 0.000 0.237 221 R C -0.041 176.321 176.300 0.103 0.000 0.907 221 R CA 0.760 56.870 56.100 0.017 0.000 1.063 221 R CB 0.509 30.772 30.300 -0.062 0.000 1.134 221 R HN 0.314 nan 8.270 nan 0.000 0.529 222 S N -0.323 115.474 115.700 0.163 0.000 2.736 222 S HA 0.381 4.851 4.470 -0.001 0.000 0.285 222 S C -2.445 172.259 174.600 0.173 0.000 1.163 222 S CA -1.668 56.662 58.200 0.216 0.000 1.025 222 S CB 1.654 65.104 63.200 0.418 0.000 1.030 222 S HN -0.141 nan 8.310 nan 0.000 0.486 223 P HA -0.066 nan 4.420 nan 0.000 0.217 223 P C 1.470 178.797 177.300 0.045 0.000 1.150 223 P CA 0.665 63.804 63.100 0.066 0.000 0.832 223 P CB 0.165 31.887 31.700 0.037 0.000 0.787 224 V N -1.440 118.477 119.914 0.006 0.000 2.307 224 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 224 V C 2.111 178.161 176.094 -0.073 0.000 1.045 224 V CA 1.739 63.985 62.300 -0.090 0.000 1.024 224 V CB -1.265 30.418 31.823 -0.234 0.000 0.651 224 V HN 0.049 nan 8.190 nan 0.000 0.449 225 F N -0.028 119.949 119.950 0.045 0.000 2.234 225 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 225 F C 2.784 178.502 175.800 -0.136 0.000 1.087 225 F CA 1.384 59.336 58.000 -0.079 0.000 1.340 225 F CB -0.183 38.835 39.000 0.030 0.000 1.031 225 F HN 0.115 nan 8.300 nan 0.000 0.500 226 S N -0.056 115.765 115.700 0.200 0.000 2.402 226 S HA -0.160 4.310 4.470 -0.001 0.000 0.229 226 S C 2.193 176.846 174.600 0.087 0.000 1.021 226 S CA 1.051 59.351 58.200 0.166 0.000 0.974 226 S CB -0.348 62.928 63.200 0.127 0.000 0.800 226 S HN 0.318 nan 8.310 nan 0.000 0.484 227 A N 1.431 124.287 122.820 0.059 0.000 1.930 227 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 227 A C 2.212 179.860 177.584 0.106 0.000 1.175 227 A CA 1.498 53.590 52.037 0.091 0.000 0.627 227 A CB -0.579 18.472 19.000 0.086 0.000 0.815 227 A HN 0.637 nan 8.150 nan 0.000 0.443 228 M N -1.607 117.977 119.600 -0.027 0.000 2.132 228 M HA -0.019 4.460 4.480 -0.001 0.000 0.263 228 M C 1.462 177.752 176.300 -0.017 0.000 1.065 228 M CA 1.421 56.672 55.300 -0.081 0.000 1.122 228 M CB -0.461 31.975 32.600 -0.274 0.000 1.365 228 M HN 0.460 nan 8.290 nan 0.000 0.411 229 F N -0.388 119.634 119.950 0.119 0.000 2.811 229 F HA -0.021 4.506 4.527 -0.000 0.000 0.301 229 F C 1.917 177.704 175.800 -0.022 0.000 1.151 229 F CA -0.008 58.030 58.000 0.063 0.000 1.412 229 F CB -0.056 38.985 39.000 0.068 0.000 1.113 229 F HN 0.143 nan 8.300 nan 0.000 0.579 230 E N -0.910 119.298 120.200 0.013 0.000 2.498 230 E HA 0.075 4.424 4.350 -0.001 0.000 0.203 230 E C 0.177 176.443 176.600 -0.556 0.000 1.013 230 E CA 0.227 56.468 56.400 -0.265 0.000 0.927 230 E CB 0.274 29.743 29.700 -0.385 0.000 1.012 230 E HN 0.237 nan 8.360 nan 0.000 0.482 239 N N 0.439 119.214 118.700 0.125 0.000 2.909 239 N HA -0.194 4.546 4.740 -0.001 0.000 0.242 239 N C -0.720 174.872 175.510 0.138 0.000 0.975 239 N CA 1.165 54.280 53.050 0.109 0.000 0.921 239 N CB -0.514 37.997 38.487 0.039 0.000 1.112 239 N HN 0.623 nan 8.380 nan 0.000 0.581 240 R N 0.803 121.394 120.500 0.152 0.000 2.451 240 R HA 0.545 4.884 4.340 -0.001 0.000 0.307 240 R C -1.170 175.232 176.300 0.170 0.000 0.965 240 R CA -0.418 55.767 56.100 0.143 0.000 0.865 240 R CB 1.313 31.670 30.300 0.095 0.000 1.174 240 R HN -0.110 nan 8.270 nan 0.000 0.455 241 V N 3.657 123.693 119.914 0.202 0.000 2.417 241 V HA 0.295 4.414 4.120 -0.001 0.000 0.291 241 V C -0.369 175.818 176.094 0.156 0.000 1.024 241 V CA -0.812 61.609 62.300 0.201 0.000 0.861 241 V CB 1.697 33.691 31.823 0.284 0.000 0.985 241 V HN 0.713 nan 8.190 nan 0.000 0.436 242 E N 3.852 124.122 120.200 0.116 0.000 2.259 242 E HA 0.608 4.958 4.350 -0.001 0.000 0.281 242 E C -0.924 175.727 176.600 0.085 0.000 1.027 242 E CA 0.021 56.470 56.400 0.081 0.000 0.838 242 E CB 1.143 30.879 29.700 0.060 0.000 1.066 242 E HN 0.536 nan 8.360 nan 0.000 0.401 243 I N 3.584 124.185 120.570 0.051 0.000 2.499 243 I HA 0.329 4.498 4.170 -0.001 0.000 0.288 243 I C -0.083 176.050 176.117 0.026 0.000 1.048 243 I CA -0.471 60.864 61.300 0.059 0.000 1.062 243 I CB 1.621 39.636 38.000 0.025 0.000 1.238 243 I HN 0.407 nan 8.210 nan 0.000 0.426 244 N N 4.494 123.223 118.700 0.049 0.000 2.307 244 N HA 0.066 4.805 4.740 -0.001 0.000 0.248 244 N C -0.205 175.333 175.510 0.047 0.000 1.322 244 N CA 0.074 53.146 53.050 0.036 0.000 0.861 244 N CB 0.888 39.392 38.487 0.027 0.000 1.303 244 N HN 0.673 nan 8.380 nan 0.000 0.498 245 D N -0.603 119.842 120.400 0.075 0.000 2.469 245 D HA 0.089 4.729 4.640 -0.001 0.000 0.213 245 D C 0.293 176.656 176.300 0.104 0.000 1.135 245 D CA 0.120 54.166 54.000 0.077 0.000 0.834 245 D CB 0.947 41.786 40.800 0.066 0.000 1.009 245 D HN -0.188 nan 8.370 nan 0.000 0.507 246 V N 0.707 120.691 119.914 0.118 0.000 2.789 246 V HA 0.299 4.418 4.120 -0.001 0.000 0.311 246 V C -0.421 175.729 176.094 0.092 0.000 1.073 246 V CA -0.928 61.449 62.300 0.128 0.000 0.921 246 V CB 2.460 34.413 31.823 0.216 0.000 1.009 246 V HN -0.161 nan 8.190 nan 0.000 0.426 247 E N 4.655 124.911 120.200 0.092 0.000 2.331 247 E HA 0.332 4.681 4.350 -0.001 0.000 0.272 247 E C -1.810 174.865 176.600 0.125 0.000 1.036 247 E CA -1.857 54.596 56.400 0.088 0.000 0.864 247 E CB 1.430 31.175 29.700 0.075 0.000 1.035 247 E HN 0.327 nan 8.360 nan 0.000 0.408 248 P HA -0.241 nan 4.420 nan 0.000 0.216 248 P C 0.341 177.776 177.300 0.225 0.000 1.167 248 P CA 1.685 64.914 63.100 0.216 0.000 0.914 248 P CB 0.237 32.094 31.700 0.261 0.000 0.793 249 E N -0.840 119.464 120.200 0.173 0.000 2.070 249 E HA -0.151 4.199 4.350 -0.001 0.000 0.197 249 E C 1.940 178.605 176.600 0.108 0.000 1.004 249 E CA 1.318 57.802 56.400 0.141 0.000 0.805 249 E CB -1.186 28.575 29.700 0.102 0.000 0.744 249 E HN 0.074 nan 8.360 nan 0.000 0.451 250 V N 0.498 120.470 119.914 0.096 0.000 2.548 250 V HA -0.183 3.936 4.120 -0.001 0.000 0.249 250 V C 1.850 177.969 176.094 0.042 0.000 1.055 250 V CA 1.400 63.733 62.300 0.056 0.000 1.065 250 V CB -0.480 31.374 31.823 0.051 0.000 0.681 250 V HN 0.202 nan 8.190 nan 0.000 0.462 251 F N 1.457 121.358 119.950 -0.081 0.000 2.084 251 F HA -0.131 4.395 4.527 -0.001 0.000 0.296 251 F C 2.426 178.098 175.800 -0.213 0.000 1.111 251 F CA 1.743 59.637 58.000 -0.176 0.000 1.224 251 F CB -0.286 38.570 39.000 -0.240 0.000 0.991 251 F HN -0.043 nan 8.300 nan 0.000 0.471 252 K N -0.262 120.107 120.400 -0.052 0.000 2.113 252 K HA -0.273 4.047 4.320 -0.001 0.000 0.208 252 K C 1.968 178.503 176.600 -0.108 0.000 1.047 252 K CA 1.887 58.174 56.287 0.000 0.000 0.928 252 K CB -0.330 32.314 32.500 0.239 0.000 0.716 252 K HN 0.268 nan 8.250 nan 0.000 0.446 253 E N 0.946 121.092 120.200 -0.090 0.000 2.112 253 E HA -0.077 4.272 4.350 -0.001 0.000 0.190 253 E C 1.862 178.373 176.600 -0.149 0.000 0.979 253 E CA 0.776 57.130 56.400 -0.076 0.000 0.814 253 E CB 0.016 29.698 29.700 -0.029 0.000 0.762 253 E HN 0.204 nan 8.360 nan 0.000 0.460 254 M N -0.654 118.796 119.600 -0.251 0.000 2.132 254 M HA -0.153 4.327 4.480 -0.001 0.000 0.263 254 M C 1.514 177.614 176.300 -0.334 0.000 1.065 254 M CA 1.269 56.413 55.300 -0.261 0.000 1.122 254 M CB 0.019 32.418 32.600 -0.335 0.000 1.365 254 M HN 0.151 nan 8.290 nan 0.000 0.411 255 M N -0.396 118.790 119.600 -0.690 0.000 2.159 255 M HA -0.224 4.256 4.480 -0.001 0.000 0.263 255 M C 2.547 178.422 176.300 -0.708 0.000 1.063 255 M CA 1.278 56.017 55.300 -0.935 0.000 1.110 255 M CB -1.979 29.520 32.600 -1.834 0.000 1.374 255 M HN 0.590 nan 8.290 nan 0.000 0.411 256 C N 0.228 119.217 119.300 -0.518 0.000 2.425 256 C HA -0.200 4.260 4.460 -0.001 0.000 0.277 256 C C 2.758 177.693 174.990 -0.091 0.000 1.280 256 C CA 0.600 59.468 59.018 -0.251 0.000 1.744 256 C CB -1.300 26.404 27.740 -0.060 0.000 1.989 256 C HN 0.534 nan 8.230 nan 0.000 0.491 257 F N 1.194 121.033 119.950 -0.185 0.000 2.163 257 F HA 0.062 4.588 4.527 -0.001 0.000 0.297 257 F C 1.982 177.713 175.800 -0.115 0.000 1.094 257 F CA 1.694 59.623 58.000 -0.120 0.000 1.290 257 F CB -0.448 38.483 39.000 -0.116 0.000 1.017 257 F HN 0.165 nan 8.300 nan 0.000 0.483 258 I N -0.779 119.741 120.570 -0.084 0.000 2.264 258 I HA -0.345 3.825 4.170 -0.001 0.000 0.248 258 I C 1.800 177.740 176.117 -0.295 0.000 1.111 258 I CA 1.517 62.706 61.300 -0.185 0.000 1.382 258 I CB -0.543 37.371 38.000 -0.144 0.000 1.060 258 I HN 0.164 nan 8.210 nan 0.000 0.418 259 Y N 0.084 120.198 120.300 -0.309 0.000 2.490 259 Y HA -0.084 4.465 4.550 -0.001 0.000 0.285 259 Y C 2.450 178.232 175.900 -0.197 0.000 1.117 259 Y CA 1.305 59.275 58.100 -0.217 0.000 1.262 259 Y CB 0.002 38.371 38.460 -0.151 0.000 1.043 259 Y HN 0.235 nan 8.280 nan 0.000 0.553 260 T N -5.316 109.176 114.554 -0.103 0.000 3.087 260 T HA 0.352 4.701 4.350 -0.001 0.000 0.283 260 T C 1.558 176.120 174.700 -0.230 0.000 0.956 260 T CA 0.358 62.386 62.100 -0.119 0.000 0.894 260 T CB 0.065 68.915 68.868 -0.030 0.000 1.160 260 T HN 0.299 nan 8.240 nan 0.000 0.532 261 G N 1.659 110.162 108.800 -0.495 0.000 2.175 261 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.265 261 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.265 261 G C -0.087 174.674 174.900 -0.233 0.000 0.979 261 G CA 0.836 45.548 45.100 -0.647 0.000 0.663 261 G HN 0.750 nan 8.290 nan 0.000 0.533 262 K N -0.767 119.593 120.400 -0.067 0.000 2.400 262 K HA 0.826 5.146 4.320 -0.001 0.000 0.246 262 K C -0.332 176.376 176.600 0.179 0.000 0.995 262 K CA -0.351 55.995 56.287 0.100 0.000 0.840 262 K CB 2.331 34.855 32.500 0.040 0.000 1.293 262 K HN 0.797 nan 8.250 nan 0.000 0.445 263 A N 2.060 124.966 122.820 0.144 0.000 2.969 263 A HA 0.255 4.574 4.320 -0.001 0.000 0.303 263 A C -2.145 175.475 177.584 0.059 0.000 1.198 263 A CA -0.897 51.198 52.037 0.098 0.000 0.819 263 A CB 0.359 19.408 19.000 0.082 0.000 1.385 263 A HN 0.524 nan 8.150 nan 0.000 0.479 264 P HA -0.155 nan 4.420 nan 0.000 0.219 264 P C 0.312 177.633 177.300 0.035 0.000 1.146 264 P CA 1.221 64.347 63.100 0.043 0.000 0.808 264 P CB 0.234 31.960 31.700 0.045 0.000 0.779 265 N N -0.600 118.120 118.700 0.033 0.000 2.251 265 N HA 0.087 4.826 4.740 -0.001 0.000 0.217 265 N C 1.584 177.103 175.510 0.015 0.000 1.124 265 N CA -0.165 52.901 53.050 0.026 0.000 0.843 265 N CB -0.151 38.356 38.487 0.033 0.000 1.024 265 N HN 0.180 nan 8.380 nan 0.000 0.501 266 L N 0.685 121.913 121.223 0.009 0.000 2.081 266 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 266 L C 1.336 178.201 176.870 -0.009 0.000 1.080 266 L CA 1.712 56.547 54.840 -0.009 0.000 0.754 266 L CB -0.003 42.047 42.059 -0.015 0.000 0.893 266 L HN -0.067 nan 8.230 nan 0.000 0.433 267 D N 0.401 120.801 120.400 0.000 0.000 2.123 267 D HA -0.222 4.418 4.640 -0.001 0.000 0.196 267 D C 1.858 178.157 176.300 -0.001 0.000 0.992 267 D CA 1.797 55.797 54.000 -0.000 0.000 0.833 267 D CB -0.093 40.711 40.800 0.007 0.000 0.954 267 D HN 0.567 nan 8.370 nan 0.000 0.455 268 K N 0.281 120.684 120.400 0.004 0.000 2.505 268 K HA 0.069 4.389 4.320 -0.001 0.000 0.192 268 K C 0.922 177.524 176.600 0.004 0.000 1.025 268 K CA 0.288 56.579 56.287 0.006 0.000 1.086 268 K CB -0.134 32.374 32.500 0.013 0.000 0.840 268 K HN 0.269 nan 8.250 nan 0.000 0.514 269 M N -3.235 116.363 119.600 -0.003 0.000 4.050 269 M HA 0.432 4.912 4.480 -0.001 0.000 0.524 269 M C 0.684 176.970 176.300 -0.022 0.000 1.863 269 M CA -0.387 54.909 55.300 -0.007 0.000 0.644 269 M CB 1.103 33.702 32.600 -0.000 0.000 1.477 269 M HN -0.068 nan 8.290 nan 0.000 0.570 270 A N 1.829 124.634 122.820 -0.025 0.000 1.883 270 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 270 A C 1.909 179.466 177.584 -0.045 0.000 1.186 270 A CA 2.611 54.625 52.037 -0.039 0.000 0.624 270 A CB -0.632 18.348 19.000 -0.033 0.000 0.822 270 A HN 0.805 nan 8.150 nan 0.000 0.444 271 D N 0.010 120.391 120.400 -0.031 0.000 2.097 271 D HA -0.197 4.442 4.640 -0.001 0.000 0.195 271 D C 1.093 177.363 176.300 -0.049 0.000 0.989 271 D CA 1.595 55.579 54.000 -0.027 0.000 0.827 271 D CB -0.917 39.880 40.800 -0.004 0.000 0.966 271 D HN 0.399 nan 8.370 nan 0.000 0.456 272 D N -0.148 120.230 120.400 -0.036 0.000 2.178 272 D HA -0.085 4.555 4.640 -0.001 0.000 0.202 272 D C 2.138 178.396 176.300 -0.070 0.000 0.974 272 D CA 0.329 54.305 54.000 -0.041 0.000 0.841 272 D CB -0.074 40.722 40.800 -0.008 0.000 0.953 272 D HN 0.152 nan 8.370 nan 0.000 0.478 273 L N 0.760 121.938 121.223 -0.074 0.000 2.156 273 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 273 L C 2.174 178.961 176.870 -0.139 0.000 1.095 273 L CA 0.904 55.686 54.840 -0.097 0.000 0.770 273 L CB -0.710 41.291 42.059 -0.096 0.000 0.914 273 L HN -0.024 nan 8.230 nan 0.000 0.439 274 L N -0.333 120.802 121.223 -0.146 0.000 2.012 274 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 274 L C 2.469 179.158 176.870 -0.301 0.000 1.073 274 L CA 2.124 56.858 54.840 -0.176 0.000 0.748 274 L CB -0.757 41.226 42.059 -0.126 0.000 0.891 274 L HN 0.230 nan 8.230 nan 0.000 0.431 275 A N -0.596 121.954 122.820 -0.450 0.000 1.898 275 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 275 A C 2.428 179.841 177.584 -0.286 0.000 1.181 275 A CA 1.668 53.265 52.037 -0.733 0.000 0.620 275 A CB -1.144 17.487 19.000 -0.616 0.000 0.819 275 A HN 0.590 nan 8.150 nan 0.000 0.442 276 A N -0.177 122.565 122.820 -0.130 0.000 1.930 276 A HA 0.208 4.527 4.320 -0.001 0.000 0.217 276 A C 2.478 180.101 177.584 0.065 0.000 1.175 276 A CA 1.910 53.967 52.037 0.033 0.000 0.627 276 A CB -0.926 18.093 19.000 0.031 0.000 0.815 276 A HN 1.002 nan 8.150 nan 0.000 0.443 277 A N 0.095 122.879 122.820 -0.061 0.000 1.902 277 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 277 A C 1.838 179.396 177.584 -0.043 0.000 1.181 277 A CA 2.158 54.150 52.037 -0.075 0.000 0.623 277 A CB -0.674 18.223 19.000 -0.171 0.000 0.818 277 A HN 0.562 nan 8.150 nan 0.000 0.443 278 D N -0.500 119.851 120.400 -0.083 0.000 2.097 278 D HA -0.198 4.442 4.640 -0.001 0.000 0.195 278 D C 1.939 178.191 176.300 -0.081 0.000 0.989 278 D CA 1.754 55.717 54.000 -0.062 0.000 0.827 278 D CB -0.166 40.608 40.800 -0.042 0.000 0.966 278 D HN 0.458 nan 8.370 nan 0.000 0.456 279 K N -1.445 118.881 120.400 -0.123 0.000 2.209 279 K HA -0.142 4.178 4.320 -0.001 0.000 0.204 279 K C 0.584 176.852 176.600 -0.554 0.000 1.048 279 K CA 0.980 57.081 56.287 -0.309 0.000 0.940 279 K CB -0.114 32.167 32.500 -0.365 0.000 0.729 279 K HN 0.284 nan 8.250 nan 0.000 0.451 280 Y N -0.115 120.106 120.300 -0.131 0.000 2.720 280 Y HA 0.395 4.944 4.550 -0.001 0.000 0.277 280 Y C 0.170 176.013 175.900 -0.094 0.000 1.144 280 Y CA -0.125 57.873 58.100 -0.171 0.000 1.221 280 Y CB 0.562 38.902 38.460 -0.201 0.000 1.163 280 Y HN 0.097 nan 8.280 nan 0.000 0.537 281 A N 0.920 123.734 122.820 -0.010 0.000 2.462 281 A HA -0.243 4.076 4.320 -0.001 0.000 0.294 281 A C -0.111 177.501 177.584 0.046 0.000 1.461 281 A CA 0.769 52.809 52.037 0.006 0.000 0.765 281 A CB -2.027 16.971 19.000 -0.004 0.000 1.071 281 A HN 0.579 nan 8.150 nan 0.000 0.401 282 L N -0.236 121.012 121.223 0.041 0.000 2.657 282 L HA 0.223 4.562 4.340 -0.001 0.000 0.239 282 L C 1.495 178.355 176.870 -0.016 0.000 1.215 282 L CA -0.154 54.719 54.840 0.056 0.000 1.161 282 L CB 0.511 42.589 42.059 0.031 0.000 1.436 282 L HN 0.542 nan 8.230 nan 0.000 0.414 283 E N 1.606 121.815 120.200 0.014 0.000 2.136 283 E HA -0.302 4.047 4.350 -0.001 0.000 0.208 283 E C 2.145 178.737 176.600 -0.014 0.000 1.035 283 E CA 2.003 58.403 56.400 -0.001 0.000 0.838 283 E CB 0.084 29.796 29.700 0.019 0.000 0.748 283 E HN 0.499 nan 8.360 nan 0.000 0.459 284 R N -0.596 119.924 120.500 0.034 0.000 2.066 284 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 284 R C 2.403 178.644 176.300 -0.099 0.000 1.131 284 R CA 1.449 57.578 56.100 0.049 0.000 0.955 284 R CB -0.534 29.890 30.300 0.208 0.000 0.851 284 R HN 0.320 nan 8.270 nan 0.000 0.432 285 L N 1.712 122.693 121.223 -0.404 0.000 2.079 285 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 285 L C 2.232 178.889 176.870 -0.355 0.000 1.081 285 L CA 2.007 56.391 54.840 -0.760 0.000 0.752 285 L CB -0.616 40.580 42.059 -1.439 0.000 0.896 285 L HN 0.211 nan 8.230 nan 0.000 0.433 286 K N -0.960 119.297 120.400 -0.238 0.000 2.063 286 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 286 K C 1.791 178.334 176.600 -0.095 0.000 1.048 286 K CA 2.110 58.312 56.287 -0.142 0.000 0.928 286 K CB -0.145 32.301 32.500 -0.089 0.000 0.713 286 K HN 0.341 nan 8.250 nan 0.000 0.442 287 V N 1.227 121.098 119.914 -0.072 0.000 2.548 287 V HA -0.211 3.908 4.120 -0.001 0.000 0.249 287 V C 2.332 178.405 176.094 -0.035 0.000 1.055 287 V CA 1.607 63.887 62.300 -0.034 0.000 1.065 287 V CB -0.381 31.438 31.823 -0.008 0.000 0.681 287 V HN 0.381 nan 8.190 nan 0.000 0.462 288 M N -0.875 118.690 119.600 -0.059 0.000 2.213 288 M HA -0.188 4.291 4.480 -0.001 0.000 0.263 288 M C 2.241 178.511 176.300 -0.050 0.000 1.062 288 M CA 1.647 56.921 55.300 -0.043 0.000 1.105 288 M CB -0.524 32.042 32.600 -0.057 0.000 1.385 288 M HN 0.421 nan 8.290 nan 0.000 0.417 289 C N 0.018 119.271 119.300 -0.079 0.000 2.450 289 C HA -0.061 4.398 4.460 -0.001 0.000 0.279 289 C C 2.356 177.320 174.990 -0.044 0.000 1.335 289 C CA 0.562 59.539 59.018 -0.068 0.000 1.749 289 C CB -0.942 26.742 27.740 -0.093 0.000 1.963 289 C HN 0.542 nan 8.230 nan 0.000 0.501 290 E N 0.962 121.140 120.200 -0.037 0.000 2.077 290 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 290 E C 1.606 178.198 176.600 -0.014 0.000 0.989 290 E CA 1.613 58.001 56.400 -0.020 0.000 0.800 290 E CB -0.205 29.489 29.700 -0.011 0.000 0.746 290 E HN 0.611 nan 8.360 nan 0.000 0.452 291 D N 0.173 120.569 120.400 -0.008 0.000 2.144 291 D HA -0.113 4.527 4.640 -0.001 0.000 0.200 291 D C 1.839 178.137 176.300 -0.004 0.000 0.978 291 D CA 1.339 55.342 54.000 0.004 0.000 0.833 291 D CB 0.027 40.837 40.800 0.017 0.000 0.961 291 D HN 0.150 nan 8.370 nan 0.000 0.470 292 A N 0.003 122.815 122.820 -0.012 0.000 1.898 292 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 292 A C 2.374 179.942 177.584 -0.027 0.000 1.181 292 A CA 0.956 52.984 52.037 -0.015 0.000 0.620 292 A CB -0.755 18.233 19.000 -0.019 0.000 0.819 292 A HN 0.353 nan 8.150 nan 0.000 0.442 293 L N -0.981 120.222 121.223 -0.034 0.000 2.093 293 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 293 L C 2.815 179.645 176.870 -0.066 0.000 1.085 293 L CA 1.181 55.992 54.840 -0.048 0.000 0.755 293 L CB -0.707 41.326 42.059 -0.042 0.000 0.904 293 L HN 0.666 nan 8.230 nan 0.000 0.435 294 C N 0.401 119.671 119.300 -0.049 0.000 2.413 294 C HA -0.174 4.286 4.460 -0.001 0.000 0.276 294 C C 3.116 178.067 174.990 -0.066 0.000 1.236 294 C CA 1.437 60.422 59.018 -0.054 0.000 1.735 294 C CB -0.784 26.946 27.740 -0.017 0.000 2.031 294 C HN 0.666 nan 8.230 nan 0.000 0.474 295 S N 0.191 115.867 115.700 -0.040 0.000 2.603 295 S HA 0.031 4.500 4.470 -0.001 0.000 0.229 295 S C 1.114 175.682 174.600 -0.053 0.000 0.972 295 S CA 0.783 58.965 58.200 -0.030 0.000 0.935 295 S CB -0.593 62.605 63.200 -0.004 0.000 0.769 295 S HN 0.736 nan 8.310 nan 0.000 0.536 296 N N 0.761 119.407 118.700 -0.090 0.000 2.250 296 N HA 0.314 5.054 4.740 -0.001 0.000 0.190 296 N C -0.015 175.378 175.510 -0.196 0.000 1.116 296 N CA -0.088 52.899 53.050 -0.105 0.000 0.881 296 N CB -0.043 38.394 38.487 -0.083 0.000 1.006 296 N HN 0.403 nan 8.380 nan 0.000 0.491 297 L N 1.922 122.961 121.223 -0.307 0.000 2.653 297 L HA -0.097 4.242 4.340 -0.001 0.000 0.288 297 L C 0.609 177.042 176.870 -0.728 0.000 1.243 297 L CA 0.488 54.937 54.840 -0.652 0.000 0.906 297 L CB 0.023 41.516 42.059 -0.945 0.000 1.154 297 L HN 0.149 nan 8.230 nan 0.000 0.498 298 S N 0.832 116.124 115.700 -0.679 0.000 2.570 298 S HA 0.347 4.817 4.470 -0.001 0.000 0.270 298 S C 0.461 174.995 174.600 -0.110 0.000 1.149 298 S CA -0.961 57.091 58.200 -0.247 0.000 0.837 298 S CB 1.505 64.649 63.200 -0.094 0.000 1.124 298 S HN 0.140 nan 8.310 nan 0.000 0.465 299 V N 1.481 121.468 119.914 0.121 0.000 2.380 299 V HA -0.193 3.926 4.120 -0.001 0.000 0.251 299 V C 2.419 178.537 176.094 0.039 0.000 1.063 299 V CA 2.602 64.966 62.300 0.107 0.000 1.055 299 V CB -1.197 30.669 31.823 0.072 0.000 0.657 299 V HN 0.934 nan 8.190 nan 0.000 0.455 300 E N 1.013 121.219 120.200 0.009 0.000 2.204 300 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 300 E C 1.745 178.328 176.600 -0.027 0.000 0.989 300 E CA 1.363 57.761 56.400 -0.005 0.000 0.824 300 E CB -0.277 29.421 29.700 -0.004 0.000 0.756 300 E HN 0.918 nan 8.360 nan 0.000 0.477 301 N N -0.874 117.785 118.700 -0.067 0.000 2.197 301 N HA 0.193 4.933 4.740 -0.001 0.000 0.201 301 N C 1.330 176.777 175.510 -0.104 0.000 1.148 301 N CA 0.614 53.616 53.050 -0.081 0.000 0.883 301 N CB -0.148 38.282 38.487 -0.095 0.000 1.012 301 N HN 0.071 nan 8.380 nan 0.000 0.507 302 A N 1.085 123.824 122.820 -0.135 0.000 1.903 302 A HA -0.043 4.277 4.320 -0.001 0.000 0.219 302 A C 2.429 179.992 177.584 -0.036 0.000 1.191 302 A CA 2.306 54.269 52.037 -0.124 0.000 0.638 302 A CB -1.315 17.668 19.000 -0.028 0.000 0.823 302 A HN 0.478 nan 8.150 nan 0.000 0.451 303 A N -0.375 122.441 122.820 -0.006 0.000 1.902 303 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 303 A C 1.908 179.488 177.584 -0.008 0.000 1.181 303 A CA 1.781 53.821 52.037 0.005 0.000 0.623 303 A CB -0.554 18.453 19.000 0.012 0.000 0.818 303 A HN 0.671 nan 8.150 nan 0.000 0.443 304 E N -0.283 119.906 120.200 -0.018 0.000 2.072 304 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 304 E C 1.840 178.428 176.600 -0.020 0.000 0.985 304 E CA 1.165 57.555 56.400 -0.018 0.000 0.801 304 E CB -0.273 29.415 29.700 -0.020 0.000 0.750 304 E HN 0.669 nan 8.360 nan 0.000 0.452 305 I N 0.819 121.367 120.570 -0.037 0.000 2.394 305 I HA -0.217 3.953 4.170 -0.001 0.000 0.251 305 I C 2.312 178.416 176.117 -0.021 0.000 1.136 305 I CA 0.359 61.636 61.300 -0.038 0.000 1.425 305 I CB -0.048 37.906 38.000 -0.077 0.000 1.079 305 I HN 0.158 nan 8.210 nan 0.000 0.425 306 L N 1.124 122.337 121.223 -0.017 0.000 2.027 306 L HA -0.160 4.179 4.340 -0.001 0.000 0.206 306 L C 2.293 179.158 176.870 -0.008 0.000 1.074 306 L CA 1.837 56.675 54.840 -0.003 0.000 0.745 306 L CB -0.496 41.569 42.059 0.010 0.000 0.898 306 L HN 0.098 nan 8.230 nan 0.000 0.433 307 I N -1.096 119.467 120.570 -0.012 0.000 2.127 307 I HA -0.329 3.841 4.170 -0.001 0.000 0.241 307 I C 2.416 178.511 176.117 -0.036 0.000 1.075 307 I CA 1.270 62.556 61.300 -0.023 0.000 1.334 307 I CB -0.474 37.514 38.000 -0.020 0.000 1.040 307 I HN 0.303 nan 8.210 nan 0.000 0.405 308 L N 1.115 122.330 121.223 -0.014 0.000 2.013 308 L HA -0.230 4.109 4.340 -0.001 0.000 0.212 308 L C 2.579 179.461 176.870 0.019 0.000 1.073 308 L CA 2.297 57.147 54.840 0.015 0.000 0.753 308 L CB -0.838 41.251 42.059 0.050 0.000 0.890 308 L HN 0.238 nan 8.230 nan 0.000 0.432 309 A N -1.404 121.425 122.820 0.014 0.000 2.015 309 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 309 A C 1.980 179.558 177.584 -0.010 0.000 1.163 309 A CA 1.713 53.762 52.037 0.019 0.000 0.646 309 A CB -0.602 18.405 19.000 0.013 0.000 0.806 309 A HN 0.532 nan 8.150 nan 0.000 0.448 310 D N 0.243 120.621 120.400 -0.037 0.000 2.103 310 D HA -0.087 4.552 4.640 -0.001 0.000 0.199 310 D C 1.962 178.201 176.300 -0.102 0.000 0.978 310 D CA 1.111 55.080 54.000 -0.052 0.000 0.829 310 D CB -0.317 40.455 40.800 -0.046 0.000 0.981 310 D HN 0.444 nan 8.370 nan 0.000 0.464 311 L N 0.386 121.497 121.223 -0.187 0.000 2.127 311 L HA -0.152 4.187 4.340 -0.001 0.000 0.211 311 L C 1.464 178.046 176.870 -0.480 0.000 1.089 311 L CA 1.069 55.697 54.840 -0.353 0.000 0.757 311 L CB -0.308 41.453 42.059 -0.496 0.000 0.899 311 L HN 0.134 nan 8.230 nan 0.000 0.434 312 H N -0.707 118.349 119.070 -0.023 0.000 2.469 312 H HA 0.176 4.732 4.556 -0.001 0.000 0.286 312 H C 0.760 176.072 175.328 -0.027 0.000 1.106 312 H CA 0.343 56.374 56.048 -0.028 0.000 1.055 312 H CB 0.171 29.916 29.762 -0.029 0.000 1.618 312 H HN 0.259 nan 8.280 nan 0.000 0.559 313 S N -0.017 115.699 115.700 0.027 0.000 3.410 313 S HA -0.225 4.245 4.470 -0.001 0.000 0.369 313 S C 0.655 175.272 174.600 0.029 0.000 0.961 313 S CA 0.359 58.569 58.200 0.017 0.000 1.248 313 S CB -2.226 60.980 63.200 0.009 0.000 0.914 313 S HN 0.587 nan 8.310 nan 0.000 0.497 314 A N 0.710 123.551 122.820 0.035 0.000 3.016 314 A HA 0.466 4.785 4.320 -0.001 0.000 0.303 314 A C 1.243 178.838 177.584 0.019 0.000 1.507 314 A CA -0.314 51.740 52.037 0.028 0.000 1.196 314 A CB 0.098 19.119 19.000 0.036 0.000 1.169 314 A HN 0.488 nan 8.150 nan 0.000 0.544 315 D N 0.925 121.335 120.400 0.016 0.000 2.133 315 D HA -0.248 4.392 4.640 -0.001 0.000 0.192 315 D C 1.663 177.974 176.300 0.019 0.000 1.001 315 D CA 1.898 55.907 54.000 0.015 0.000 0.844 315 D CB 0.027 40.836 40.800 0.014 0.000 0.944 315 D HN 0.764 nan 8.370 nan 0.000 0.447 316 Q N -0.332 119.480 119.800 0.019 0.000 2.123 316 Q HA -0.074 4.266 4.340 -0.001 0.000 0.199 316 Q C 2.331 178.345 176.000 0.023 0.000 0.966 316 Q CA 0.380 56.196 55.803 0.023 0.000 0.845 316 Q CB -0.069 28.683 28.738 0.023 0.000 0.907 316 Q HN 0.188 nan 8.270 nan 0.000 0.439 317 L N 1.328 122.561 121.223 0.016 0.000 2.056 317 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 317 L C 2.249 179.129 176.870 0.016 0.000 1.078 317 L CA 1.809 56.656 54.840 0.010 0.000 0.749 317 L CB -0.374 41.687 42.059 0.004 0.000 0.901 317 L HN -0.000 nan 8.230 nan 0.000 0.433 318 K N -1.191 119.221 120.400 0.019 0.000 1.991 318 K HA -0.191 4.129 4.320 -0.001 0.000 0.212 318 K C 1.932 178.555 176.600 0.037 0.000 1.049 318 K CA 2.182 58.483 56.287 0.023 0.000 0.932 318 K CB -0.392 32.119 32.500 0.019 0.000 0.717 318 K HN 0.367 nan 8.250 nan 0.000 0.441 319 T N 1.549 116.126 114.554 0.038 0.000 2.635 319 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 319 T C 1.862 176.603 174.700 0.068 0.000 1.040 319 T CA 1.482 63.612 62.100 0.050 0.000 1.156 319 T CB -0.235 68.659 68.868 0.043 0.000 0.863 319 T HN 0.309 nan 8.240 nan 0.000 0.430 320 Q N 0.478 120.315 119.800 0.061 0.000 2.135 320 Q HA -0.016 4.323 4.340 -0.001 0.000 0.204 320 Q C 2.665 178.732 176.000 0.111 0.000 0.981 320 Q CA 1.600 57.450 55.803 0.077 0.000 0.856 320 Q CB -0.692 28.075 28.738 0.048 0.000 0.902 320 Q HN 0.608 nan 8.270 nan 0.000 0.425 321 A N 0.253 123.119 122.820 0.076 0.000 1.855 321 A HA -0.106 4.214 4.320 -0.001 0.000 0.215 321 A C 2.463 180.137 177.584 0.150 0.000 1.191 321 A CA 1.446 53.536 52.037 0.088 0.000 0.613 321 A CB -0.775 18.242 19.000 0.029 0.000 0.829 321 A HN 0.190 nan 8.150 nan 0.000 0.442 322 V N 1.102 121.082 119.914 0.109 0.000 2.282 322 V HA -0.319 3.800 4.120 -0.001 0.000 0.249 322 V C 2.215 178.397 176.094 0.147 0.000 1.057 322 V CA 2.468 64.834 62.300 0.110 0.000 1.032 322 V CB -0.914 30.956 31.823 0.078 0.000 0.645 322 V HN 0.530 nan 8.190 nan 0.000 0.447 323 D N -0.781 119.712 120.400 0.154 0.000 2.117 323 D HA -0.188 4.452 4.640 -0.001 0.000 0.197 323 D C 1.923 178.352 176.300 0.214 0.000 0.987 323 D CA 1.415 55.520 54.000 0.176 0.000 0.829 323 D CB -0.331 40.568 40.800 0.164 0.000 0.961 323 D HN 0.493 nan 8.370 nan 0.000 0.460 324 F N 1.346 121.353 119.950 0.095 0.000 2.134 324 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 324 F C 2.243 178.176 175.800 0.221 0.000 1.097 324 F CA 1.094 59.172 58.000 0.130 0.000 1.264 324 F CB -0.115 38.900 39.000 0.025 0.000 1.001 324 F HN -0.149 nan 8.300 nan 0.000 0.479 325 I N 0.275 121.050 120.570 0.341 0.000 2.315 325 I HA -0.320 3.850 4.170 -0.001 0.000 0.248 325 I C 1.902 178.119 176.117 0.166 0.000 1.117 325 I CA 1.038 62.479 61.300 0.236 0.000 1.404 325 I CB -0.558 37.554 38.000 0.187 0.000 1.071 325 I HN 0.185 nan 8.210 nan 0.000 0.419 326 N N 0.427 119.221 118.700 0.157 0.000 2.142 326 N HA -0.241 4.499 4.740 -0.001 0.000 0.186 326 N C 1.769 177.347 175.510 0.114 0.000 1.023 326 N CA 1.230 54.353 53.050 0.123 0.000 0.852 326 N CB -0.620 37.941 38.487 0.124 0.000 0.998 326 N HN 0.362 nan 8.380 nan 0.000 0.424 327 Y N 1.224 121.522 120.300 -0.003 0.000 2.569 327 Y HA -0.130 4.420 4.550 -0.001 0.000 0.293 327 Y C 1.258 176.970 175.900 -0.313 0.000 1.144 327 Y CA 1.387 59.410 58.100 -0.128 0.000 1.321 327 Y CB -0.180 38.157 38.460 -0.206 0.000 0.982 327 Y HN 0.270 nan 8.280 nan 0.000 0.558 328 H N -1.202 117.752 119.070 -0.192 0.000 2.784 328 H HA 0.423 4.979 4.556 -0.001 0.000 0.273 328 H C 1.173 176.428 175.328 -0.122 0.000 1.112 328 H CA 0.184 56.098 56.048 -0.225 0.000 1.162 328 H CB 0.159 29.794 29.762 -0.211 0.000 1.586 328 H HN 0.258 nan 8.280 nan 0.000 0.548 329 A N 0.000 122.822 122.820 0.003 0.000 2.254 329 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 329 A CA 0.000 52.040 52.037 0.005 0.000 0.836 329 A CB 0.000 19.005 19.000 0.009 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486