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 1q0r_1_A DATA FIRST_RESID 2 DATA SEQUENCE SERIVPSGDV ELWSDDFGDP ADPALLLVMG GNLSALGWPD EFARRLADGG DATA SEQUENCE LHVIRYDHRD TGRSTTRDFA AHPYGFGELA ADAVAVLDGW GVDRAHVVGL DATA SEQUENCE SMGATITQVI ALDHHDRLSS LTMLLGGGLD IDFDANIERV MRGEPTLDGL DATA SEQUENCE PGPQQPFLDA LALMNQPAEG RAAEVAKRVS KWRILSGTGV PFDDAEYARW DATA SEQUENCE EERAIDHAGG VLAEPYAHYS LTLPPPSRAA ELREVTVPTL VIQAEHDPIA DATA SEQUENCE PAPHGKHLAG LIPTARLAEI PGMGHALPSS VHGPLAEVIL AHTRSAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.629 174.600 0.048 0.000 1.055 2 S CA 0.000 58.222 58.200 0.036 0.000 1.107 2 S CB 0.000 63.242 63.200 0.070 0.000 0.593 3 E N 0.139 120.324 120.200 -0.024 0.000 2.343 3 E HA 0.823 4.049 4.350 -1.874 0.000 0.270 3 E C -0.931 175.516 176.600 -0.254 0.000 0.895 3 E CA -1.275 55.020 56.400 -0.175 0.000 0.767 3 E CB 2.225 31.823 29.700 -0.171 0.000 1.248 3 E HN 0.971 nan 8.360 nan 0.000 0.440 4 R N 0.943 121.197 120.500 -0.409 0.000 2.680 4 R HA 0.500 3.716 4.340 -1.874 0.000 0.269 4 R C -1.167 174.935 176.300 -0.330 0.000 1.026 4 R CA -0.973 54.900 56.100 -0.378 0.000 0.889 4 R CB 1.015 30.979 30.300 -0.561 0.000 1.241 4 R HN 0.416 nan 8.270 nan 0.000 0.463 5 I N 3.057 123.517 120.570 -0.182 0.000 2.331 5 I HA 0.291 3.337 4.170 -1.874 0.000 0.292 5 I C 0.422 176.471 176.117 -0.114 0.000 0.998 5 I CA -0.770 60.485 61.300 -0.074 0.000 1.267 5 I CB 1.375 39.382 38.000 0.012 0.000 1.386 5 I HN 0.588 nan 8.210 nan 0.000 0.476 6 V N 5.980 125.842 119.914 -0.086 0.000 2.628 6 V HA 0.712 3.708 4.120 -1.874 0.000 0.306 6 V C -2.591 173.469 176.094 -0.057 0.000 1.045 6 V CA -2.100 60.137 62.300 -0.104 0.000 0.905 6 V CB 1.703 33.453 31.823 -0.122 0.000 0.997 6 V HN 0.541 nan 8.190 nan 0.000 0.436 7 P HA 0.344 nan 4.420 nan 0.000 0.279 7 P C -0.479 176.796 177.300 -0.041 0.000 1.239 7 P CA -0.113 62.962 63.100 -0.041 0.000 0.789 7 P CB 1.697 33.372 31.700 -0.042 0.000 0.933 8 S N 1.810 117.491 115.700 -0.031 0.000 2.381 8 S HA 0.524 3.870 4.470 -1.874 0.000 0.193 8 S C 0.558 175.146 174.600 -0.021 0.000 1.287 8 S CA 0.370 58.551 58.200 -0.032 0.000 1.199 8 S CB -0.850 62.325 63.200 -0.041 0.000 1.214 8 S HN 0.923 nan 8.310 nan 0.000 0.444 9 G N 4.512 113.305 108.800 -0.011 0.000 2.602 9 G HA2 -0.341 2.495 3.960 -1.874 0.000 0.310 9 G HA3 -0.341 2.495 3.960 -1.874 0.000 0.310 9 G C 0.358 175.257 174.900 -0.001 0.000 1.183 9 G CA 0.769 45.871 45.100 0.003 0.000 0.979 9 G HN 0.873 nan 8.290 nan 0.000 0.545 10 D N 1.065 121.468 120.400 0.004 0.000 2.340 10 D HA 0.288 3.803 4.640 -1.874 0.000 0.217 10 D C 1.178 177.440 176.300 -0.063 0.000 1.081 10 D CA 0.925 54.915 54.000 -0.018 0.000 0.842 10 D CB -0.253 40.553 40.800 0.010 0.000 0.934 10 D HN 1.285 nan 8.370 nan 0.000 0.511 11 V N -3.278 116.605 119.914 -0.053 0.000 3.019 11 V HA 0.672 3.668 4.120 -1.874 0.000 0.317 11 V C -0.650 175.431 176.094 -0.020 0.000 1.094 11 V CA -1.049 61.219 62.300 -0.052 0.000 1.000 11 V CB 2.188 33.972 31.823 -0.066 0.000 1.060 11 V HN -0.100 nan 8.190 nan 0.000 0.443 12 E N 1.822 122.023 120.200 0.001 0.000 2.210 12 E HA 0.663 3.889 4.350 -1.874 0.000 0.266 12 E C -1.511 175.133 176.600 0.074 0.000 0.883 12 E CA -0.643 55.772 56.400 0.025 0.000 0.761 12 E CB 2.339 32.054 29.700 0.026 0.000 1.156 12 E HN 0.659 nan 8.360 nan 0.000 0.412 13 L N 2.814 124.091 121.223 0.090 0.000 2.333 13 L HA 0.453 3.669 4.340 -1.874 0.000 0.280 13 L C -0.726 176.284 176.870 0.233 0.000 1.004 13 L CA -0.939 54.008 54.840 0.178 0.000 0.820 13 L CB 1.101 43.247 42.059 0.145 0.000 1.247 13 L HN 0.540 nan 8.230 nan 0.000 0.416 14 W N 4.064 125.451 121.300 0.145 0.000 2.218 14 W HA 0.466 4.292 4.660 -1.391 0.000 0.326 14 W C 0.133 176.802 176.519 0.250 0.000 1.276 14 W CA 0.292 57.739 57.345 0.170 0.000 1.210 14 W CB 1.197 30.764 29.460 0.178 0.000 1.143 14 W HN 0.588 nan 8.180 nan 0.000 0.563 15 S N 4.445 119.813 115.700 -0.553 0.000 2.537 15 S HA 0.612 3.958 4.470 -1.874 0.000 0.270 15 S C -1.328 172.805 174.600 -0.778 0.000 1.142 15 S CA -1.049 56.936 58.200 -0.358 0.000 0.870 15 S CB 2.379 65.693 63.200 0.191 0.000 1.112 15 S HN 0.586 nan 8.310 nan 0.000 0.466 16 D N -0.355 119.774 120.400 -0.453 0.000 2.610 16 D HA 0.700 4.216 4.640 -1.874 0.000 0.271 16 D C -1.606 174.536 176.300 -0.264 0.000 1.174 16 D CA -0.388 53.448 54.000 -0.275 0.000 0.949 16 D CB 1.379 41.986 40.800 -0.322 0.000 1.430 16 D HN 0.620 nan 8.370 nan 0.000 0.467 17 D N -1.561 118.631 120.400 -0.347 0.000 2.592 17 D HA 0.646 4.162 4.640 -1.874 0.000 0.263 17 D C -1.335 174.642 176.300 -0.539 0.000 1.132 17 D CA -0.530 53.217 54.000 -0.422 0.000 0.996 17 D CB 1.058 41.502 40.800 -0.594 0.000 1.442 17 D HN 0.339 nan 8.370 nan 0.000 0.486 18 F N -1.017 118.849 119.950 -0.140 0.000 2.601 18 F HA 0.647 4.042 4.527 -1.886 0.000 0.309 18 F C 0.923 176.708 175.800 -0.024 0.000 1.089 18 F CA 0.388 58.338 58.000 -0.083 0.000 0.940 18 F CB 2.253 41.166 39.000 -0.144 0.000 1.273 18 F HN 0.864 nan 8.300 nan 0.000 0.450 19 G N 1.588 110.469 108.800 0.134 0.000 2.760 19 G HA2 -0.102 2.734 3.960 -1.874 0.000 0.246 19 G HA3 -0.102 2.734 3.960 -1.874 0.000 0.246 19 G C -1.386 173.510 174.900 -0.006 0.000 1.359 19 G CA -0.792 44.344 45.100 0.059 0.000 0.861 19 G HN 0.819 nan 8.290 nan 0.000 0.541 20 D N 0.692 121.056 120.400 -0.059 0.000 2.343 20 D HA 0.449 3.965 4.640 -1.874 0.000 0.255 20 D C -0.651 175.455 176.300 -0.323 0.000 1.187 20 D CA -1.866 52.051 54.000 -0.137 0.000 0.875 20 D CB 1.203 41.949 40.800 -0.090 0.000 1.136 20 D HN 0.025 nan 8.370 nan 0.000 0.469 21 P HA -0.093 nan 4.420 nan 0.000 0.222 21 P C 0.571 177.641 177.300 -0.385 0.000 1.142 21 P CA 1.003 63.594 63.100 -0.849 0.000 0.788 21 P CB 0.249 31.696 31.700 -0.422 0.000 0.767 22 A N -1.584 121.114 122.820 -0.204 0.000 2.178 22 A HA 0.006 3.202 4.320 -1.874 0.000 0.211 22 A C 0.900 178.448 177.584 -0.060 0.000 1.157 22 A CA 0.441 52.419 52.037 -0.098 0.000 0.780 22 A CB -0.549 18.408 19.000 -0.072 0.000 0.828 22 A HN 0.072 nan 8.150 nan 0.000 0.476 23 D N 0.687 121.050 120.400 -0.062 0.000 2.344 23 D HA 0.353 3.869 4.640 -1.874 0.000 0.244 23 D C -2.551 173.767 176.300 0.030 0.000 1.134 23 D CA -1.470 52.520 54.000 -0.017 0.000 0.930 23 D CB 0.210 40.997 40.800 -0.021 0.000 1.175 23 D HN 0.011 nan 8.370 nan 0.000 0.437 24 P HA 0.108 nan 4.420 nan 0.000 0.265 24 P C -0.972 176.381 177.300 0.088 0.000 1.193 24 P CA -0.045 63.100 63.100 0.076 0.000 0.765 24 P CB 0.396 32.170 31.700 0.123 0.000 0.823 25 A N 4.187 127.049 122.820 0.070 0.000 2.440 25 A HA 0.386 3.582 4.320 -1.874 0.000 0.251 25 A C -0.428 177.151 177.584 -0.007 0.000 1.089 25 A CA -0.017 52.008 52.037 -0.021 0.000 0.779 25 A CB -0.316 18.642 19.000 -0.071 0.000 1.022 25 A HN 0.589 nan 8.150 nan 0.000 0.492 26 L N 4.185 125.332 121.223 -0.127 0.000 2.343 26 L HA 0.560 3.776 4.340 -1.874 0.000 0.278 26 L C -1.385 175.341 176.870 -0.239 0.000 0.996 26 L CA -0.656 54.103 54.840 -0.135 0.000 0.831 26 L CB 1.177 43.123 42.059 -0.187 0.000 1.232 26 L HN 0.689 nan 8.230 nan 0.000 0.413 27 L N 6.000 127.114 121.223 -0.182 0.000 2.272 27 L HA 0.488 3.704 4.340 -1.874 0.000 0.289 27 L C -0.916 175.852 176.870 -0.170 0.000 1.032 27 L CA -0.121 54.611 54.840 -0.180 0.000 0.810 27 L CB 1.215 43.208 42.059 -0.109 0.000 1.205 27 L HN 0.566 nan 8.230 nan 0.000 0.422 28 L N 6.001 127.054 121.223 -0.285 0.000 2.292 28 L HA 0.493 3.708 4.340 -1.874 0.000 0.284 28 L C -0.666 176.219 176.870 0.025 0.000 1.065 28 L CA -0.690 53.866 54.840 -0.473 0.000 0.806 28 L CB 1.487 42.734 42.059 -1.353 0.000 1.175 28 L HN 0.330 nan 8.230 nan 0.000 0.431 29 V N 4.515 124.618 119.914 0.315 0.000 2.376 29 V HA 0.320 3.316 4.120 -1.874 0.000 0.287 29 V C 0.466 176.862 176.094 0.503 0.000 1.015 29 V CA -0.526 61.996 62.300 0.370 0.000 0.834 29 V CB 1.474 33.505 31.823 0.347 0.000 1.001 29 V HN 0.682 nan 8.190 nan 0.000 0.428 30 M N 2.593 122.370 119.600 0.294 0.000 2.103 30 M HA 0.405 3.761 4.480 -1.874 0.000 0.291 30 M C 1.082 177.511 176.300 0.214 0.000 1.216 30 M CA 0.418 55.735 55.300 0.028 0.000 1.132 30 M CB 1.140 33.632 32.600 -0.181 0.000 1.396 30 M HN 0.767 nan 8.290 nan 0.000 0.479 31 G N -0.201 108.629 108.800 0.049 0.000 2.570 31 G HA2 0.432 3.267 3.960 -1.874 0.000 0.276 31 G HA3 0.432 3.267 3.960 -1.874 0.000 0.276 31 G C -0.005 174.990 174.900 0.159 0.000 1.346 31 G CA -0.378 44.793 45.100 0.118 0.000 1.034 31 G HN 0.850 nan 8.290 nan 0.000 0.512 32 G N -1.699 107.170 108.800 0.115 0.000 2.441 32 G HA2 0.323 3.159 3.960 -1.874 0.000 0.243 32 G HA3 0.323 3.159 3.960 -1.874 0.000 0.243 32 G C 0.438 175.368 174.900 0.049 0.000 1.281 32 G CA 0.379 45.550 45.100 0.118 0.000 0.854 32 G HN 0.889 nan 8.290 nan 0.000 0.560 33 N N -1.452 117.199 118.700 -0.082 0.000 2.713 33 N HA -0.180 3.436 4.740 -1.874 0.000 0.251 33 N C -0.387 175.092 175.510 -0.053 0.000 1.117 33 N CA 0.445 53.325 53.050 -0.284 0.000 0.770 33 N CB -1.038 37.259 38.487 -0.317 0.000 1.137 33 N HN 0.434 nan 8.380 nan 0.000 0.566 34 L N 0.602 121.870 121.223 0.076 0.000 2.333 34 L HA 0.451 3.666 4.340 -1.874 0.000 0.280 34 L C 0.844 177.765 176.870 0.085 0.000 1.004 34 L CA -0.683 54.214 54.840 0.094 0.000 0.820 34 L CB 1.668 43.775 42.059 0.081 0.000 1.247 34 L HN 0.151 nan 8.230 nan 0.000 0.416 35 S N 2.117 117.848 115.700 0.052 0.000 2.640 35 S HA 0.373 3.719 4.470 -1.874 0.000 0.262 35 S C 1.426 176.017 174.600 -0.014 0.000 1.232 35 S CA 0.023 58.248 58.200 0.042 0.000 0.988 35 S CB 1.184 64.442 63.200 0.097 0.000 1.034 35 S HN 0.687 nan 8.310 nan 0.000 0.569 36 A N 0.085 122.920 122.820 0.025 0.000 1.997 36 A HA -0.046 3.149 4.320 -1.874 0.000 0.221 36 A C 2.056 179.681 177.584 0.069 0.000 1.172 36 A CA 1.350 53.453 52.037 0.110 0.000 0.645 36 A CB -1.007 18.162 19.000 0.282 0.000 0.813 36 A HN 0.744 nan 8.150 nan 0.000 0.454 37 L N -0.385 120.797 121.223 -0.068 0.000 2.610 37 L HA -0.045 3.171 4.340 -1.874 0.000 0.232 37 L C 2.437 179.244 176.870 -0.105 0.000 1.149 37 L CA 1.320 56.114 54.840 -0.077 0.000 0.872 37 L CB -1.737 40.264 42.059 -0.097 0.000 0.992 37 L HN 0.494 nan 8.230 nan 0.000 0.447 38 G N -0.990 107.729 108.800 -0.135 0.000 2.470 38 G HA2 -0.237 2.599 3.960 -1.874 0.000 0.220 38 G HA3 -0.237 2.599 3.960 -1.874 0.000 0.220 38 G C 0.192 174.791 174.900 -0.502 0.000 1.121 38 G CA -0.215 44.710 45.100 -0.292 0.000 0.766 38 G HN 0.352 nan 8.290 nan 0.000 0.553 39 W N 1.285 122.436 121.300 -0.249 0.000 2.357 39 W HA 0.455 3.980 4.660 -1.892 0.000 0.317 39 W C -2.161 174.103 176.519 -0.425 0.000 1.101 39 W CA -2.655 54.504 57.345 -0.310 0.000 1.380 39 W CB 0.763 30.112 29.460 -0.184 0.000 1.266 39 W HN -0.081 nan 8.180 nan 0.000 0.419 40 P HA -0.089 nan 4.420 nan 0.000 0.265 40 P C 0.593 177.633 177.300 -0.433 0.000 1.193 40 P CA 0.410 62.991 63.100 -0.864 0.000 0.765 40 P CB 0.936 31.586 31.700 -1.750 0.000 0.823 41 D N 2.156 122.410 120.400 -0.243 0.000 2.133 41 D HA -0.183 3.333 4.640 -1.874 0.000 0.195 41 D C 1.442 177.627 176.300 -0.191 0.000 0.997 41 D CA 1.632 55.585 54.000 -0.078 0.000 0.840 41 D CB -0.221 40.692 40.800 0.187 0.000 0.947 41 D HN 0.487 nan 8.370 nan 0.000 0.452 42 E N -0.547 119.613 120.200 -0.067 0.000 2.150 42 E HA -0.088 3.138 4.350 -1.874 0.000 0.193 42 E C 1.681 178.226 176.600 -0.092 0.000 0.985 42 E CA 0.272 56.688 56.400 0.027 0.000 0.814 42 E CB -0.290 29.566 29.700 0.259 0.000 0.752 42 E HN 0.311 nan 8.360 nan 0.000 0.466 43 F N 0.907 120.589 119.950 -0.448 0.000 2.128 43 F HA -0.044 3.355 4.527 -1.880 0.000 0.295 43 F C 2.091 177.576 175.800 -0.526 0.000 1.100 43 F CA 1.329 58.935 58.000 -0.656 0.000 1.260 43 F CB -0.584 37.813 39.000 -1.006 0.000 1.009 43 F HN 0.015 nan 8.300 nan 0.000 0.476 44 A N 0.779 123.120 122.820 -0.799 0.000 1.940 44 A HA -0.213 2.983 4.320 -1.874 0.000 0.219 44 A C 2.374 179.393 177.584 -0.942 0.000 1.176 44 A CA 1.862 53.237 52.037 -1.103 0.000 0.631 44 A CB -0.784 17.223 19.000 -1.656 0.000 0.814 44 A HN 0.476 nan 8.150 nan 0.000 0.446 45 R N -1.400 118.682 120.500 -0.696 0.000 2.075 45 R HA -0.101 3.115 4.340 -1.874 0.000 0.232 45 R C 2.493 178.630 176.300 -0.271 0.000 1.126 45 R CA 1.558 57.476 56.100 -0.304 0.000 0.963 45 R CB -0.232 30.011 30.300 -0.095 0.000 0.858 45 R HN 0.486 nan 8.270 nan 0.000 0.435 46 R N 0.806 121.112 120.500 -0.322 0.000 2.081 46 R HA -0.069 3.147 4.340 -1.874 0.000 0.235 46 R C 2.124 178.225 176.300 -0.331 0.000 1.131 46 R CA 1.191 57.137 56.100 -0.256 0.000 0.960 46 R CB -0.339 29.841 30.300 -0.201 0.000 0.856 46 R HN 0.173 nan 8.270 nan 0.000 0.436 47 L N -0.609 120.281 121.223 -0.556 0.000 2.005 47 L HA -0.117 3.099 4.340 -1.874 0.000 0.207 47 L C 2.433 179.104 176.870 -0.331 0.000 1.072 47 L CA 1.422 55.958 54.840 -0.506 0.000 0.744 47 L CB -0.577 41.041 42.059 -0.735 0.000 0.895 47 L HN 0.362 nan 8.230 nan 0.000 0.433 48 A N -0.504 122.129 122.820 -0.312 0.000 1.940 48 A HA -0.246 2.950 4.320 -1.874 0.000 0.219 48 A C 1.719 179.231 177.584 -0.120 0.000 1.176 48 A CA 2.001 53.934 52.037 -0.173 0.000 0.631 48 A CB -0.535 18.414 19.000 -0.085 0.000 0.814 48 A HN 0.382 nan 8.150 nan 0.000 0.446 49 D N -0.483 119.843 120.400 -0.123 0.000 2.378 49 D HA 0.040 3.556 4.640 -1.874 0.000 0.227 49 D C 1.683 177.933 176.300 -0.084 0.000 1.012 49 D CA 0.947 54.898 54.000 -0.082 0.000 0.905 49 D CB -0.309 40.450 40.800 -0.067 0.000 0.895 49 D HN 0.453 nan 8.370 nan 0.000 0.532 50 G N -0.619 108.115 108.800 -0.111 0.000 2.985 50 G HA2 0.284 3.119 3.960 -1.874 0.000 0.209 50 G HA3 0.284 3.119 3.960 -1.874 0.000 0.209 50 G C 1.038 175.882 174.900 -0.092 0.000 1.165 50 G CA 0.225 45.265 45.100 -0.099 0.000 0.776 50 G HN 0.370 nan 8.290 nan 0.000 0.541 51 G N -0.678 108.069 108.800 -0.088 0.000 2.237 51 G HA2 -0.139 2.697 3.960 -1.874 0.000 0.153 51 G HA3 -0.139 2.697 3.960 -1.874 0.000 0.153 51 G C -0.226 174.625 174.900 -0.082 0.000 1.039 51 G CA -0.324 44.731 45.100 -0.075 0.000 0.719 51 G HN 0.420 nan 8.290 nan 0.000 0.491 52 L N -0.131 121.039 121.223 -0.089 0.000 2.370 52 L HA 0.524 3.739 4.340 -1.874 0.000 0.266 52 L C 0.284 177.144 176.870 -0.017 0.000 1.002 52 L CA -1.177 53.614 54.840 -0.081 0.000 0.818 52 L CB 2.262 44.227 42.059 -0.156 0.000 1.325 52 L HN 0.340 nan 8.230 nan 0.000 0.418 53 H N 2.618 121.615 119.070 -0.122 0.000 2.872 53 H HA 0.362 3.795 4.556 -1.872 0.000 0.273 53 H C -1.207 174.004 175.328 -0.195 0.000 1.205 53 H CA -0.730 55.233 56.048 -0.141 0.000 1.342 53 H CB 0.861 30.545 29.762 -0.130 0.000 1.469 53 H HN 0.248 nan 8.280 nan 0.000 0.487 54 V N 7.851 127.643 119.914 -0.203 0.000 2.461 54 V HA 0.163 3.159 4.120 -1.874 0.000 0.275 54 V C 0.392 176.237 176.094 -0.415 0.000 1.047 54 V CA -0.237 61.873 62.300 -0.317 0.000 0.955 54 V CB 0.980 32.627 31.823 -0.293 0.000 0.988 54 V HN 0.632 nan 8.190 nan 0.000 0.471 55 I N 6.465 126.718 120.570 -0.529 0.000 2.433 55 I HA 0.650 3.696 4.170 -1.874 0.000 0.292 55 I C 0.146 176.080 176.117 -0.305 0.000 1.001 55 I CA -0.591 60.350 61.300 -0.597 0.000 1.119 55 I CB 1.687 39.134 38.000 -0.922 0.000 1.289 55 I HN 0.714 nan 8.210 nan 0.000 0.438 56 R N 5.045 125.463 120.500 -0.136 0.000 2.912 56 R HA 0.818 4.033 4.340 -1.874 0.000 0.262 56 R C -1.668 174.772 176.300 0.233 0.000 1.057 56 R CA -0.807 55.315 56.100 0.037 0.000 0.981 56 R CB 1.894 32.215 30.300 0.035 0.000 1.201 56 R HN 0.573 nan 8.270 nan 0.000 0.484 57 Y N -2.340 118.020 120.300 0.100 0.000 2.689 57 Y HA 0.457 3.883 4.550 -1.874 0.000 0.333 57 Y C -1.987 174.034 175.900 0.201 0.000 1.208 57 Y CA -1.562 56.642 58.100 0.174 0.000 1.055 57 Y CB 1.024 39.536 38.460 0.087 0.000 1.304 57 Y HN 0.490 nan 8.280 nan 0.000 0.455 58 D N 1.228 121.840 120.400 0.353 0.000 2.274 58 D HA 0.213 3.729 4.640 -1.874 0.000 0.239 58 D C -0.576 175.834 176.300 0.183 0.000 1.104 58 D CA -0.096 54.019 54.000 0.192 0.000 0.840 58 D CB 0.520 41.533 40.800 0.355 0.000 1.100 58 D HN 0.690 nan 8.370 nan 0.000 0.477 59 H N 0.679 119.798 119.070 0.082 0.000 2.998 59 H HA -0.010 3.423 4.556 -1.872 0.000 0.353 59 H C 0.868 176.319 175.328 0.204 0.000 1.099 59 H CA -0.032 56.139 56.048 0.204 0.000 1.393 59 H CB 0.705 30.626 29.762 0.264 0.000 1.343 59 H HN 0.282 nan 8.280 nan 0.000 0.609 60 R N 2.096 122.774 120.500 0.297 0.000 2.638 60 R HA -0.128 3.087 4.340 -1.874 0.000 0.268 60 R C -0.564 175.878 176.300 0.236 0.000 1.006 60 R CA 0.265 56.457 56.100 0.155 0.000 1.088 60 R CB 0.218 30.483 30.300 -0.059 0.000 0.950 60 R HN 0.799 nan 8.270 nan 0.000 0.419 61 D N -0.520 119.962 120.400 0.136 0.000 3.090 61 D HA -0.162 3.354 4.640 -1.874 0.000 0.215 61 D C -0.411 175.859 176.300 -0.050 0.000 1.140 61 D CA 1.994 56.026 54.000 0.053 0.000 0.937 61 D CB -1.117 39.753 40.800 0.116 0.000 1.108 61 D HN 0.895 nan 8.370 nan 0.000 0.420 62 T N -4.612 109.960 114.554 0.030 0.000 2.896 62 T HA 0.604 3.829 4.350 -1.874 0.000 0.297 62 T C 1.057 175.791 174.700 0.056 0.000 1.108 62 T CA 0.559 62.670 62.100 0.018 0.000 1.004 62 T CB 2.761 71.663 68.868 0.057 0.000 1.159 62 T HN 0.503 nan 8.240 nan 0.000 0.499 63 G N 2.321 111.148 108.800 0.044 0.000 2.660 63 G HA2 -0.332 2.503 3.960 -1.874 0.000 0.321 63 G HA3 -0.332 2.503 3.960 -1.874 0.000 0.321 63 G C 0.533 175.345 174.900 -0.148 0.000 1.246 63 G CA 0.593 45.700 45.100 0.012 0.000 1.000 63 G HN 0.986 nan 8.290 nan 0.000 0.550 64 R N 0.543 120.919 120.500 -0.206 0.000 2.468 64 R HA 0.415 3.631 4.340 -1.874 0.000 0.280 64 R C 0.628 176.956 176.300 0.047 0.000 0.963 64 R CA 0.282 56.264 56.100 -0.196 0.000 1.083 64 R CB 0.526 30.544 30.300 -0.470 0.000 1.200 64 R HN 0.287 nan 8.270 nan 0.000 0.541 65 S N 0.622 116.391 115.700 0.116 0.000 2.652 65 S HA 0.145 3.491 4.470 -1.874 0.000 0.270 65 S C 0.268 174.910 174.600 0.070 0.000 1.243 65 S CA -0.398 57.887 58.200 0.142 0.000 0.999 65 S CB 1.386 64.703 63.200 0.194 0.000 0.973 65 S HN 0.074 nan 8.310 nan 0.000 0.544 66 T N 3.237 117.822 114.554 0.052 0.000 2.849 66 T HA 0.117 3.343 4.350 -1.874 0.000 0.289 66 T C -0.018 174.692 174.700 0.016 0.000 1.010 66 T CA 0.567 62.675 62.100 0.013 0.000 1.161 66 T CB -0.177 68.677 68.868 -0.022 0.000 0.989 66 T HN 0.504 nan 8.240 nan 0.000 0.523 67 T N 5.499 120.058 114.554 0.009 0.000 2.848 67 T HA 0.637 3.863 4.350 -1.874 0.000 0.285 67 T C -0.094 174.618 174.700 0.020 0.000 0.995 67 T CA -0.748 61.361 62.100 0.014 0.000 0.970 67 T CB 1.669 70.532 68.868 -0.008 0.000 0.976 67 T HN 0.476 nan 8.240 nan 0.000 0.441 68 R N 1.107 121.637 120.500 0.051 0.000 2.739 68 R HA 0.319 3.534 4.340 -1.874 0.000 0.271 68 R C -1.688 174.688 176.300 0.127 0.000 1.010 68 R CA -0.827 55.313 56.100 0.067 0.000 0.897 68 R CB 1.694 32.017 30.300 0.038 0.000 1.236 68 R HN 0.563 nan 8.270 nan 0.000 0.466 69 D N 2.047 122.527 120.400 0.135 0.000 2.363 69 D HA -0.049 3.466 4.640 -1.874 0.000 0.263 69 D C 0.710 177.147 176.300 0.227 0.000 1.258 69 D CA 0.237 54.348 54.000 0.185 0.000 0.907 69 D CB 0.361 41.250 40.800 0.149 0.000 1.107 69 D HN 0.389 nan 8.370 nan 0.000 0.495 70 F N 4.207 124.237 119.950 0.132 0.000 2.126 70 F HA -0.182 3.218 4.527 -1.879 0.000 0.299 70 F C 2.126 177.980 175.800 0.091 0.000 1.096 70 F CA 1.760 59.825 58.000 0.108 0.000 1.255 70 F CB -0.010 39.013 39.000 0.038 0.000 0.997 70 F HN 0.499 nan 8.300 nan 0.000 0.479 71 A N 0.170 123.170 122.820 0.301 0.000 1.940 71 A HA -0.136 3.060 4.320 -1.874 0.000 0.219 71 A C 2.262 179.884 177.584 0.062 0.000 1.176 71 A CA 1.828 53.977 52.037 0.187 0.000 0.631 71 A CB -1.453 17.653 19.000 0.176 0.000 0.814 71 A HN 0.491 nan 8.150 nan 0.000 0.446 72 A N -2.959 119.905 122.820 0.074 0.000 2.123 72 A HA 0.081 3.277 4.320 -1.874 0.000 0.214 72 A C 1.178 178.797 177.584 0.058 0.000 1.152 72 A CA 0.993 53.066 52.037 0.061 0.000 0.728 72 A CB -0.186 18.866 19.000 0.086 0.000 0.814 72 A HN 0.602 nan 8.150 nan 0.000 0.464 73 H N -0.033 118.978 119.070 -0.098 0.000 2.600 73 H HA 0.239 3.673 4.556 -1.871 0.000 0.224 73 H C -3.177 171.967 175.328 -0.307 0.000 1.413 73 H CA -1.458 54.521 56.048 -0.117 0.000 1.401 73 H CB 0.911 30.657 29.762 -0.026 0.000 1.772 73 H HN 0.194 nan 8.280 nan 0.000 0.528 74 P HA 0.126 nan 4.420 nan 0.000 0.271 74 P C -0.831 176.185 177.300 -0.474 0.000 1.218 74 P CA 0.208 62.734 63.100 -0.957 0.000 0.780 74 P CB 1.119 32.507 31.700 -0.521 0.000 0.901 75 Y N -1.015 119.017 120.300 -0.448 0.000 2.689 75 Y HA 0.833 4.258 4.550 -1.875 0.000 0.333 75 Y C -0.224 175.746 175.900 0.116 0.000 1.190 75 Y CA -1.148 56.908 58.100 -0.073 0.000 1.063 75 Y CB 0.628 39.086 38.460 -0.003 0.000 1.294 75 Y HN 0.614 nan 8.280 nan 0.000 0.466 76 G N -0.320 108.665 108.800 0.309 0.000 3.135 76 G HA2 0.374 3.209 3.960 -1.874 0.000 0.278 76 G HA3 0.374 3.209 3.960 -1.874 0.000 0.278 76 G C -0.996 174.013 174.900 0.181 0.000 1.302 76 G CA -0.992 44.246 45.100 0.230 0.000 0.880 76 G HN 0.580 nan 8.290 nan 0.000 0.574 77 F N 1.027 121.060 119.950 0.138 0.000 2.407 77 F HA 0.096 3.502 4.527 -1.868 0.000 0.299 77 F C 2.713 178.588 175.800 0.124 0.000 1.097 77 F CA 1.404 59.470 58.000 0.110 0.000 1.422 77 F CB -0.022 39.025 39.000 0.078 0.000 1.067 77 F HN 0.470 nan 8.300 nan 0.000 0.539 78 G N -0.241 108.726 108.800 0.278 0.000 2.418 78 G HA2 -0.244 2.592 3.960 -1.874 0.000 0.217 78 G HA3 -0.244 2.592 3.960 -1.874 0.000 0.217 78 G C 1.525 176.531 174.900 0.177 0.000 1.158 78 G CA 0.826 46.056 45.100 0.217 0.000 0.771 78 G HN 0.259 nan 8.290 nan 0.000 0.545 79 E N 0.125 120.414 120.200 0.149 0.000 2.072 79 E HA 0.032 3.258 4.350 -1.874 0.000 0.191 79 E C 2.567 179.189 176.600 0.037 0.000 0.985 79 E CA 0.402 56.850 56.400 0.081 0.000 0.801 79 E CB -0.248 29.492 29.700 0.067 0.000 0.750 79 E HN 0.406 nan 8.360 nan 0.000 0.452 80 L N -0.035 121.212 121.223 0.040 0.000 2.141 80 L HA -0.138 3.078 4.340 -1.874 0.000 0.209 80 L C 2.317 179.256 176.870 0.116 0.000 1.094 80 L CA 1.043 55.901 54.840 0.031 0.000 0.763 80 L CB -0.388 41.594 42.059 -0.128 0.000 0.908 80 L HN 0.165 nan 8.230 nan 0.000 0.437 81 A N -0.140 122.759 122.820 0.131 0.000 1.897 81 A HA -0.047 3.149 4.320 -1.874 0.000 0.215 81 A C 2.511 180.054 177.584 -0.067 0.000 1.181 81 A CA 1.370 53.474 52.037 0.112 0.000 0.620 81 A CB -0.581 18.546 19.000 0.213 0.000 0.821 81 A HN 0.356 nan 8.150 nan 0.000 0.443 82 A N 0.056 122.847 122.820 -0.049 0.000 1.969 82 A HA -0.142 3.054 4.320 -1.874 0.000 0.218 82 A C 1.710 179.210 177.584 -0.141 0.000 1.169 82 A CA 1.803 53.740 52.037 -0.167 0.000 0.635 82 A CB -0.511 18.497 19.000 0.014 0.000 0.810 82 A HN 0.434 nan 8.150 nan 0.000 0.445 83 D N 0.291 120.652 120.400 -0.065 0.000 2.117 83 D HA -0.074 3.442 4.640 -1.874 0.000 0.197 83 D C 2.252 178.438 176.300 -0.189 0.000 0.987 83 D CA 1.550 55.506 54.000 -0.073 0.000 0.829 83 D CB -0.454 40.363 40.800 0.028 0.000 0.961 83 D HN 0.412 nan 8.370 nan 0.000 0.460 84 A N 0.545 123.277 122.820 -0.146 0.000 1.908 84 A HA -0.156 3.040 4.320 -1.874 0.000 0.218 84 A C 2.519 179.946 177.584 -0.262 0.000 1.181 84 A CA 1.360 53.243 52.037 -0.256 0.000 0.627 84 A CB -0.759 18.250 19.000 0.014 0.000 0.818 84 A HN 0.163 nan 8.150 nan 0.000 0.445 85 V N -0.236 119.536 119.914 -0.237 0.000 2.427 85 V HA -0.212 2.784 4.120 -1.874 0.000 0.248 85 V C 3.004 178.999 176.094 -0.166 0.000 1.051 85 V CA 1.733 63.899 62.300 -0.223 0.000 1.048 85 V CB -1.146 30.462 31.823 -0.359 0.000 0.666 85 V HN 0.617 nan 8.190 nan 0.000 0.456 86 A N -0.194 122.527 122.820 -0.166 0.000 1.972 86 A HA -0.147 3.048 4.320 -1.874 0.000 0.219 86 A C 2.377 179.889 177.584 -0.119 0.000 1.169 86 A CA 1.936 53.901 52.037 -0.120 0.000 0.635 86 A CB -0.558 18.380 19.000 -0.104 0.000 0.810 86 A HN 0.355 nan 8.150 nan 0.000 0.446 87 V N 0.193 119.991 119.914 -0.195 0.000 2.358 87 V HA -0.248 2.747 4.120 -1.874 0.000 0.246 87 V C 2.547 178.653 176.094 0.021 0.000 1.047 87 V CA 1.867 64.085 62.300 -0.138 0.000 1.035 87 V CB -0.764 30.807 31.823 -0.420 0.000 0.658 87 V HN 0.585 nan 8.190 nan 0.000 0.452 88 L N -0.246 120.940 121.223 -0.062 0.000 2.012 88 L HA -0.206 3.009 4.340 -1.874 0.000 0.210 88 L C 2.441 179.329 176.870 0.031 0.000 1.073 88 L CA 1.721 56.553 54.840 -0.013 0.000 0.748 88 L CB -0.938 41.084 42.059 -0.061 0.000 0.891 88 L HN 0.324 nan 8.230 nan 0.000 0.431 89 D N 0.444 120.836 120.400 -0.013 0.000 2.133 89 D HA -0.168 3.348 4.640 -1.874 0.000 0.195 89 D C 2.112 178.402 176.300 -0.017 0.000 0.997 89 D CA 1.693 55.684 54.000 -0.015 0.000 0.840 89 D CB -0.411 40.367 40.800 -0.036 0.000 0.947 89 D HN 0.388 nan 8.370 nan 0.000 0.452 90 G N -1.049 107.733 108.800 -0.030 0.000 2.509 90 G HA2 -0.183 2.653 3.960 -1.874 0.000 0.218 90 G HA3 -0.183 2.653 3.960 -1.874 0.000 0.218 90 G C 0.835 175.599 174.900 -0.226 0.000 1.124 90 G CA 0.048 45.070 45.100 -0.130 0.000 0.776 90 G HN 0.268 nan 8.290 nan 0.000 0.547 91 W N -0.400 120.847 121.300 -0.089 0.000 3.132 91 W HA 0.434 3.960 4.660 -1.892 0.000 0.364 91 W C 1.537 178.035 176.519 -0.035 0.000 1.129 91 W CA -0.139 57.169 57.345 -0.061 0.000 1.815 91 W CB 0.400 29.816 29.460 -0.074 0.000 1.099 91 W HN 0.234 nan 8.180 nan 0.000 0.605 92 G N 1.031 109.897 108.800 0.109 0.000 2.198 92 G HA2 -0.277 2.559 3.960 -1.874 0.000 0.260 92 G HA3 -0.277 2.559 3.960 -1.874 0.000 0.260 92 G C -0.219 174.722 174.900 0.069 0.000 1.025 92 G CA 0.188 45.325 45.100 0.062 0.000 0.769 92 G HN 0.056 nan 8.290 nan 0.000 0.507 93 V N 0.259 120.218 119.914 0.075 0.000 2.383 93 V HA 0.357 3.353 4.120 -1.874 0.000 0.275 93 V C 1.289 177.383 176.094 -0.000 0.000 1.036 93 V CA 0.462 62.784 62.300 0.036 0.000 0.889 93 V CB 1.646 33.480 31.823 0.018 0.000 0.985 93 V HN 0.381 nan 8.190 nan 0.000 0.459 94 D N 3.976 124.369 120.400 -0.012 0.000 2.110 94 D HA 0.038 3.554 4.640 -1.874 0.000 0.202 94 D C 0.859 177.131 176.300 -0.046 0.000 0.975 94 D CA 1.208 55.194 54.000 -0.023 0.000 0.839 94 D CB 0.422 41.209 40.800 -0.021 0.000 0.996 94 D HN 0.524 nan 8.370 nan 0.000 0.464 95 R N -0.554 119.904 120.500 -0.070 0.000 2.686 95 R HA 0.775 3.991 4.340 -1.874 0.000 0.283 95 R C -1.265 174.943 176.300 -0.154 0.000 0.978 95 R CA -0.849 55.181 56.100 -0.117 0.000 0.897 95 R CB 2.438 32.655 30.300 -0.138 0.000 1.192 95 R HN 0.049 nan 8.270 nan 0.000 0.457 96 A N 1.461 124.171 122.820 -0.184 0.000 2.454 96 A HA 0.492 3.688 4.320 -1.874 0.000 0.302 96 A C -1.320 176.104 177.584 -0.266 0.000 1.079 96 A CA -0.826 51.094 52.037 -0.195 0.000 0.731 96 A CB 0.857 19.781 19.000 -0.128 0.000 1.299 96 A HN 0.823 nan 8.150 nan 0.000 0.413 97 H N 0.239 119.244 119.070 -0.109 0.000 3.017 97 H HA 0.386 3.817 4.556 -1.875 0.000 0.276 97 H C -0.234 175.038 175.328 -0.093 0.000 1.062 97 H CA 0.438 56.422 56.048 -0.106 0.000 1.486 97 H CB 0.523 30.210 29.762 -0.125 0.000 1.507 97 H HN 0.312 nan 8.280 nan 0.000 0.508 98 V N 5.152 125.082 119.914 0.027 0.000 2.472 98 V HA 0.255 3.251 4.120 -1.874 0.000 0.290 98 V C -0.155 175.972 176.094 0.055 0.000 1.037 98 V CA -0.752 61.561 62.300 0.021 0.000 0.908 98 V CB 1.834 33.672 31.823 0.025 0.000 0.985 98 V HN 0.468 nan 8.190 nan 0.000 0.454 99 V N 3.540 123.475 119.914 0.035 0.000 2.407 99 V HA 0.741 3.736 4.120 -1.874 0.000 0.291 99 V C 0.517 176.713 176.094 0.170 0.000 1.018 99 V CA -0.351 61.992 62.300 0.072 0.000 0.842 99 V CB 1.636 33.446 31.823 -0.022 0.000 0.996 99 V HN 0.977 nan 8.190 nan 0.000 0.426 100 G N 4.064 112.982 108.800 0.198 0.000 2.416 100 G HA2 0.686 3.522 3.960 -1.874 0.000 0.324 100 G HA3 0.686 3.522 3.960 -1.874 0.000 0.324 100 G C -1.376 173.656 174.900 0.218 0.000 1.194 100 G CA -0.531 44.712 45.100 0.238 0.000 0.922 100 G HN 0.683 nan 8.290 nan 0.000 0.467 101 L N 3.062 124.420 121.223 0.225 0.000 2.341 101 L HA 0.643 3.859 4.340 -1.874 0.000 0.278 101 L C 0.830 177.718 176.870 0.030 0.000 1.005 101 L CA 0.129 55.013 54.840 0.073 0.000 0.818 101 L CB 1.712 43.717 42.059 -0.090 0.000 1.259 101 L HN 0.888 nan 8.230 nan 0.000 0.418 102 S N 3.365 119.072 115.700 0.011 0.000 4.064 102 S HA -0.380 2.966 4.470 -1.874 0.000 0.625 102 S C 1.133 175.746 174.600 0.022 0.000 2.010 102 S CA 1.557 59.797 58.200 0.066 0.000 4.186 102 S CB -1.113 62.206 63.200 0.199 0.000 0.211 102 S HN 0.910 nan 8.310 nan 0.000 0.605 103 M N 1.378 121.000 119.600 0.036 0.000 2.267 103 M HA -0.034 3.322 4.480 -1.874 0.000 0.263 103 M C 1.922 178.320 176.300 0.164 0.000 1.063 103 M CA 2.271 57.615 55.300 0.073 0.000 1.090 103 M CB -0.950 31.715 32.600 0.109 0.000 1.392 103 M HN 0.686 nan 8.290 nan 0.000 0.422 104 G N -0.469 108.426 108.800 0.158 0.000 2.448 104 G HA2 -0.167 2.668 3.960 -1.874 0.000 0.219 104 G HA3 -0.167 2.668 3.960 -1.874 0.000 0.219 104 G C 1.450 176.466 174.900 0.193 0.000 1.127 104 G CA 0.852 46.084 45.100 0.220 0.000 0.766 104 G HN 0.617 nan 8.290 nan 0.000 0.552 105 A N 0.301 123.198 122.820 0.127 0.000 1.969 105 A HA 0.016 3.212 4.320 -1.874 0.000 0.218 105 A C 2.517 180.149 177.584 0.080 0.000 1.169 105 A CA 2.300 54.394 52.037 0.095 0.000 0.635 105 A CB -0.746 18.284 19.000 0.049 0.000 0.810 105 A HN 0.284 nan 8.150 nan 0.000 0.445 106 T N 0.467 115.059 114.554 0.062 0.000 2.708 106 T HA -0.095 3.130 4.350 -1.874 0.000 0.266 106 T C 1.788 176.565 174.700 0.129 0.000 1.037 106 T CA 1.506 63.607 62.100 0.001 0.000 1.146 106 T CB -0.428 68.345 68.868 -0.158 0.000 0.865 106 T HN 0.443 nan 8.240 nan 0.000 0.435 107 I N 1.922 122.680 120.570 0.313 0.000 2.208 107 I HA -0.225 2.821 4.170 -1.874 0.000 0.245 107 I C 2.915 179.174 176.117 0.237 0.000 1.097 107 I CA 1.720 63.236 61.300 0.359 0.000 1.363 107 I CB -0.816 37.381 38.000 0.327 0.000 1.051 107 I HN 0.419 nan 8.210 nan 0.000 0.413 108 T N -2.021 112.648 114.554 0.192 0.000 2.951 108 T HA -0.147 3.079 4.350 -1.874 0.000 0.268 108 T C 1.743 176.520 174.700 0.128 0.000 1.073 108 T CA 0.805 62.997 62.100 0.155 0.000 1.134 108 T CB -0.304 68.649 68.868 0.141 0.000 0.884 108 T HN 0.395 nan 8.240 nan 0.000 0.479 109 Q N 0.569 120.432 119.800 0.106 0.000 2.124 109 Q HA -0.024 3.192 4.340 -1.874 0.000 0.202 109 Q C 2.543 178.602 176.000 0.099 0.000 0.977 109 Q CA 1.397 57.249 55.803 0.082 0.000 0.850 109 Q CB -0.380 28.383 28.738 0.042 0.000 0.901 109 Q HN 0.449 nan 8.270 nan 0.000 0.429 110 V N 0.866 120.854 119.914 0.124 0.000 2.427 110 V HA -0.244 2.752 4.120 -1.874 0.000 0.248 110 V C 2.075 178.291 176.094 0.203 0.000 1.051 110 V CA 1.423 63.815 62.300 0.153 0.000 1.048 110 V CB -0.455 31.486 31.823 0.198 0.000 0.666 110 V HN 0.362 nan 8.190 nan 0.000 0.456 111 I N 0.768 121.469 120.570 0.218 0.000 2.208 111 I HA -0.263 2.783 4.170 -1.874 0.000 0.245 111 I C 2.672 178.913 176.117 0.206 0.000 1.097 111 I CA 1.609 63.061 61.300 0.253 0.000 1.363 111 I CB -0.608 37.485 38.000 0.155 0.000 1.051 111 I HN 0.300 nan 8.210 nan 0.000 0.413 112 A N 0.690 123.603 122.820 0.156 0.000 1.972 112 A HA -0.125 3.071 4.320 -1.874 0.000 0.219 112 A C 2.290 179.978 177.584 0.174 0.000 1.169 112 A CA 1.371 53.506 52.037 0.163 0.000 0.635 112 A CB -0.609 18.476 19.000 0.141 0.000 0.810 112 A HN 0.401 nan 8.150 nan 0.000 0.446 113 L N -1.256 120.037 121.223 0.117 0.000 2.127 113 L HA -0.028 3.188 4.340 -1.874 0.000 0.203 113 L C 1.272 178.157 176.870 0.025 0.000 1.080 113 L CA 1.169 56.047 54.840 0.064 0.000 0.768 113 L CB -0.242 41.844 42.059 0.045 0.000 0.924 113 L HN 0.254 nan 8.230 nan 0.000 0.444 114 D N -2.295 118.103 120.400 -0.004 0.000 2.449 114 D HA 0.058 3.573 4.640 -1.874 0.000 0.210 114 D C 0.287 176.286 176.300 -0.501 0.000 1.094 114 D CA 0.444 54.313 54.000 -0.218 0.000 0.846 114 D CB 0.454 41.103 40.800 -0.251 0.000 1.003 114 D HN 0.351 nan 8.370 nan 0.000 0.504 115 H N -0.775 118.343 119.070 0.079 0.000 2.790 115 H HA 0.125 3.558 4.556 -1.871 0.000 0.232 115 H C 1.184 176.550 175.328 0.063 0.000 1.313 115 H CA -0.248 55.836 56.048 0.060 0.000 1.011 115 H CB 0.160 29.944 29.762 0.038 0.000 2.105 115 H HN 0.054 nan 8.280 nan 0.000 0.580 116 H N 1.794 120.900 119.070 0.060 0.000 2.387 116 H HA -0.117 3.315 4.556 -1.873 0.000 0.299 116 H C 0.804 176.150 175.328 0.029 0.000 1.090 116 H CA 1.824 57.896 56.048 0.040 0.000 1.332 116 H CB 0.403 30.174 29.762 0.016 0.000 1.386 116 H HN 0.591 nan 8.280 nan 0.000 0.516 117 D N 0.490 120.954 120.400 0.108 0.000 2.354 117 D HA -0.144 3.372 4.640 -1.874 0.000 0.216 117 D C 1.328 177.614 176.300 -0.023 0.000 0.970 117 D CA 0.448 54.477 54.000 0.048 0.000 0.905 117 D CB -0.278 40.563 40.800 0.069 0.000 0.903 117 D HN 0.291 nan 8.370 nan 0.000 0.508 118 R N 0.031 120.514 120.500 -0.028 0.000 2.393 118 R HA 0.330 3.546 4.340 -1.874 0.000 0.244 118 R C 0.294 176.530 176.300 -0.108 0.000 0.920 118 R CA -0.213 55.860 56.100 -0.046 0.000 1.076 118 R CB 0.367 30.665 30.300 -0.004 0.000 1.119 118 R HN 0.256 nan 8.270 nan 0.000 0.524 119 L N 0.196 121.311 121.223 -0.180 0.000 2.322 119 L HA 0.308 3.524 4.340 -1.874 0.000 0.281 119 L C 0.940 177.653 176.870 -0.262 0.000 1.014 119 L CA -0.315 54.391 54.840 -0.222 0.000 0.815 119 L CB 2.147 44.052 42.059 -0.257 0.000 1.247 119 L HN -0.073 nan 8.230 nan 0.000 0.421 120 S N 0.513 116.023 115.700 -0.317 0.000 2.421 120 S HA 0.060 3.406 4.470 -1.874 0.000 0.224 120 S C 0.490 174.909 174.600 -0.301 0.000 1.035 120 S CA 0.540 58.497 58.200 -0.405 0.000 0.953 120 S CB 0.231 62.922 63.200 -0.848 0.000 0.810 120 S HN 0.826 nan 8.310 nan 0.000 0.497 121 S N -0.338 115.226 115.700 -0.227 0.000 2.615 121 S HA 0.665 4.011 4.470 -1.874 0.000 0.268 121 S C -1.946 172.673 174.600 0.032 0.000 1.146 121 S CA -0.933 57.233 58.200 -0.056 0.000 0.818 121 S CB 1.267 64.439 63.200 -0.047 0.000 1.111 121 S HN 0.076 nan 8.310 nan 0.000 0.465 122 L N 1.078 122.390 121.223 0.148 0.000 2.410 122 L HA 0.843 4.059 4.340 -1.874 0.000 0.270 122 L C -0.881 176.125 176.870 0.226 0.000 0.983 122 L CA 0.271 55.200 54.840 0.149 0.000 0.822 122 L CB 2.075 44.201 42.059 0.111 0.000 1.285 122 L HN 1.017 nan 8.230 nan 0.000 0.409 123 T N 5.682 120.335 114.554 0.164 0.000 2.848 123 T HA 0.701 3.926 4.350 -1.874 0.000 0.285 123 T C -0.630 174.130 174.700 0.099 0.000 0.995 123 T CA -0.388 61.789 62.100 0.128 0.000 0.970 123 T CB 1.321 70.277 68.868 0.146 0.000 0.976 123 T HN 0.505 nan 8.240 nan 0.000 0.441 124 M N 4.224 123.866 119.600 0.069 0.000 2.327 124 M HA 0.668 4.024 4.480 -1.874 0.000 0.298 124 M C -1.172 175.158 176.300 0.049 0.000 1.065 124 M CA -0.886 54.456 55.300 0.070 0.000 0.916 124 M CB 2.210 34.845 32.600 0.058 0.000 1.630 124 M HN 0.548 nan 8.290 nan 0.000 0.442 125 L N 0.425 121.677 121.223 0.050 0.000 2.424 125 L HA 0.720 3.936 4.340 -1.874 0.000 0.258 125 L C -0.187 176.669 176.870 -0.022 0.000 0.995 125 L CA -1.155 53.693 54.840 0.014 0.000 0.821 125 L CB 1.959 44.023 42.059 0.008 0.000 1.383 125 L HN 0.838 nan 8.230 nan 0.000 0.410 126 L N 0.083 121.281 121.223 -0.042 0.000 4.040 126 L HA -0.195 3.020 4.340 -1.874 0.000 0.410 126 L C 0.482 177.374 176.870 0.037 0.000 1.187 126 L CA 0.745 55.548 54.840 -0.062 0.000 0.956 126 L CB -2.387 39.438 42.059 -0.389 0.000 2.022 126 L HN 1.135 nan 8.230 nan 0.000 0.897 127 G N -1.418 107.374 108.800 -0.012 0.000 3.021 127 G HA2 0.857 3.693 3.960 -1.874 0.000 0.290 127 G HA3 0.857 3.693 3.960 -1.874 0.000 0.290 127 G C -0.317 174.524 174.900 -0.097 0.000 1.291 127 G CA 0.023 45.074 45.100 -0.082 0.000 0.834 127 G HN 0.355 nan 8.290 nan 0.000 0.564 128 G N -2.161 106.577 108.800 -0.103 0.000 2.606 128 G HA2 0.649 3.485 3.960 -1.874 0.000 0.300 128 G HA3 0.649 3.485 3.960 -1.874 0.000 0.300 128 G C -0.207 174.722 174.900 0.047 0.000 1.360 128 G CA 0.246 45.348 45.100 0.004 0.000 0.783 128 G HN 1.217 nan 8.290 nan 0.000 0.484 129 G N -1.163 107.739 108.800 0.170 0.000 2.569 129 G HA2 0.431 3.267 3.960 -1.874 0.000 0.249 129 G HA3 0.431 3.267 3.960 -1.874 0.000 0.249 129 G C 1.101 176.047 174.900 0.077 0.000 1.216 129 G CA -0.628 44.549 45.100 0.128 0.000 0.845 129 G HN 0.578 nan 8.290 nan 0.000 0.568 130 L N 0.450 121.692 121.223 0.032 0.000 2.353 130 L HA -0.048 3.168 4.340 -1.874 0.000 0.220 130 L C 2.026 178.913 176.870 0.027 0.000 1.133 130 L CA 1.098 55.934 54.840 -0.007 0.000 0.798 130 L CB -0.201 41.846 42.059 -0.020 0.000 0.922 130 L HN 0.679 nan 8.230 nan 0.000 0.445 131 D N -0.438 120.014 120.400 0.086 0.000 2.349 131 D HA -0.035 3.481 4.640 -1.874 0.000 0.224 131 D C 0.642 176.998 176.300 0.093 0.000 1.029 131 D CA 0.171 54.228 54.000 0.095 0.000 0.879 131 D CB 0.018 40.898 40.800 0.133 0.000 0.906 131 D HN 0.069 nan 8.370 nan 0.000 0.528 132 I N 1.736 122.370 120.570 0.106 0.000 2.312 132 I HA 0.115 3.161 4.170 -1.874 0.000 0.291 132 I C 0.197 176.377 176.117 0.105 0.000 1.031 132 I CA -0.730 60.640 61.300 0.117 0.000 1.293 132 I CB 0.790 38.897 38.000 0.178 0.000 1.403 132 I HN -0.186 nan 8.210 nan 0.000 0.484 133 D N 5.654 126.106 120.400 0.087 0.000 2.608 133 D HA -0.006 3.510 4.640 -1.874 0.000 0.224 133 D C 1.071 177.429 176.300 0.097 0.000 1.123 133 D CA -0.075 53.970 54.000 0.074 0.000 1.030 133 D CB -0.110 40.713 40.800 0.038 0.000 1.093 133 D HN 0.393 nan 8.370 nan 0.000 0.497 134 F N 1.679 121.614 119.950 -0.026 0.000 2.102 134 F HA -0.187 3.216 4.527 -1.874 0.000 0.298 134 F C 1.618 177.407 175.800 -0.018 0.000 1.105 134 F CA 1.452 59.427 58.000 -0.042 0.000 1.239 134 F CB 0.259 39.217 39.000 -0.070 0.000 0.991 134 F HN 0.135 nan 8.300 nan 0.000 0.474 135 D N 0.479 120.864 120.400 -0.025 0.000 2.117 135 D HA -0.141 3.375 4.640 -1.874 0.000 0.197 135 D C 2.392 178.619 176.300 -0.121 0.000 0.987 135 D CA 1.489 55.427 54.000 -0.104 0.000 0.829 135 D CB -0.747 40.082 40.800 0.048 0.000 0.961 135 D HN 0.387 nan 8.370 nan 0.000 0.460 136 A N 1.085 123.869 122.820 -0.061 0.000 1.933 136 A HA -0.185 3.011 4.320 -1.874 0.000 0.218 136 A C 1.953 179.488 177.584 -0.081 0.000 1.175 136 A CA 1.287 53.294 52.037 -0.050 0.000 0.628 136 A CB -0.385 18.605 19.000 -0.017 0.000 0.814 136 A HN 0.106 nan 8.150 nan 0.000 0.444 137 N N 0.053 118.682 118.700 -0.118 0.000 2.270 137 N HA -0.034 3.582 4.740 -1.874 0.000 0.181 137 N C 1.545 176.950 175.510 -0.174 0.000 1.016 137 N CA 1.135 54.110 53.050 -0.125 0.000 0.870 137 N CB -0.402 38.026 38.487 -0.098 0.000 0.979 137 N HN 0.583 nan 8.380 nan 0.000 0.431 138 I N 1.115 121.517 120.570 -0.279 0.000 2.179 138 I HA -0.241 2.805 4.170 -1.874 0.000 0.242 138 I C 2.408 178.470 176.117 -0.091 0.000 1.088 138 I CA 1.110 62.294 61.300 -0.195 0.000 1.357 138 I CB -0.201 37.677 38.000 -0.204 0.000 1.051 138 I HN 0.192 nan 8.210 nan 0.000 0.409 139 E N 1.220 121.367 120.200 -0.088 0.000 2.085 139 E HA -0.256 2.970 4.350 -1.874 0.000 0.194 139 E C 2.382 178.955 176.600 -0.046 0.000 0.994 139 E CA 1.344 57.710 56.400 -0.056 0.000 0.801 139 E CB 0.059 29.730 29.700 -0.048 0.000 0.743 139 E HN 0.346 nan 8.360 nan 0.000 0.453 140 R N -0.034 120.436 120.500 -0.049 0.000 2.075 140 R HA -0.126 3.090 4.340 -1.874 0.000 0.232 140 R C 2.637 178.919 176.300 -0.030 0.000 1.126 140 R CA 1.530 57.608 56.100 -0.036 0.000 0.963 140 R CB -0.393 29.887 30.300 -0.034 0.000 0.858 140 R HN 0.276 nan 8.270 nan 0.000 0.435 141 V N -1.583 118.311 119.914 -0.033 0.000 2.515 141 V HA -0.178 2.818 4.120 -1.874 0.000 0.250 141 V C 2.021 178.107 176.094 -0.014 0.000 1.058 141 V CA 1.602 63.891 62.300 -0.018 0.000 1.064 141 V CB -0.557 31.260 31.823 -0.010 0.000 0.675 141 V HN 0.227 nan 8.190 nan 0.000 0.461 142 M N -0.080 119.508 119.600 -0.020 0.000 2.296 142 M HA -0.008 3.348 4.480 -1.874 0.000 0.265 142 M C 2.347 178.633 176.300 -0.024 0.000 1.064 142 M CA 1.645 56.932 55.300 -0.023 0.000 1.109 142 M CB -0.256 32.325 32.600 -0.031 0.000 1.396 142 M HN 0.289 nan 8.290 nan 0.000 0.430 143 R N -0.169 120.316 120.500 -0.024 0.000 2.317 143 R HA 0.155 3.371 4.340 -1.874 0.000 0.208 143 R C 0.986 177.275 176.300 -0.018 0.000 0.914 143 R CA 0.487 56.574 56.100 -0.021 0.000 1.060 143 R CB 0.248 30.535 30.300 -0.022 0.000 1.015 143 R HN 0.530 nan 8.270 nan 0.000 0.498 144 G N 1.803 110.593 108.800 -0.016 0.000 2.176 144 G HA2 -0.228 2.608 3.960 -1.874 0.000 0.252 144 G HA3 -0.228 2.608 3.960 -1.874 0.000 0.252 144 G C -0.314 174.578 174.900 -0.014 0.000 1.024 144 G CA -0.029 45.063 45.100 -0.014 0.000 0.755 144 G HN 0.200 nan 8.290 nan 0.000 0.507 145 E N 0.617 120.808 120.200 -0.015 0.000 2.248 145 E HA 0.476 3.702 4.350 -1.874 0.000 0.272 145 E C -1.999 174.592 176.600 -0.015 0.000 1.008 145 E CA -1.880 54.511 56.400 -0.015 0.000 0.856 145 E CB 1.450 31.140 29.700 -0.016 0.000 1.120 145 E HN 0.261 nan 8.360 nan 0.000 0.397 146 P HA 0.033 nan 4.420 nan 0.000 0.274 146 P C -0.131 177.159 177.300 -0.017 0.000 1.231 146 P CA -0.281 62.809 63.100 -0.016 0.000 0.790 146 P CB 0.256 31.947 31.700 -0.016 0.000 0.951 147 T N -0.695 113.848 114.554 -0.018 0.000 2.926 147 T HA 0.156 3.381 4.350 -1.874 0.000 0.307 147 T C 1.462 176.149 174.700 -0.020 0.000 1.059 147 T CA -0.559 61.532 62.100 -0.016 0.000 1.122 147 T CB 0.074 68.936 68.868 -0.010 0.000 0.972 147 T HN 0.251 nan 8.240 nan 0.000 0.545 148 L N 1.267 122.481 121.223 -0.016 0.000 2.478 148 L HA 0.080 3.296 4.340 -1.874 0.000 0.223 148 L C 1.987 178.842 176.870 -0.025 0.000 1.140 148 L CA 0.992 55.822 54.840 -0.016 0.000 0.842 148 L CB -0.662 41.393 42.059 -0.008 0.000 0.953 148 L HN 0.828 nan 8.230 nan 0.000 0.452 149 D N -1.137 119.241 120.400 -0.037 0.000 2.333 149 D HA 0.033 3.549 4.640 -1.874 0.000 0.208 149 D C 1.612 177.848 176.300 -0.106 0.000 0.984 149 D CA 0.794 54.749 54.000 -0.075 0.000 0.873 149 D CB 0.160 40.903 40.800 -0.095 0.000 0.935 149 D HN 0.167 nan 8.370 nan 0.000 0.521 150 G N -0.134 108.618 108.800 -0.081 0.000 2.205 150 G HA2 -0.280 2.556 3.960 -1.874 0.000 0.261 150 G HA3 -0.280 2.556 3.960 -1.874 0.000 0.261 150 G C 0.130 174.962 174.900 -0.113 0.000 0.980 150 G CA 0.447 45.498 45.100 -0.081 0.000 0.632 150 G HN 0.370 nan 8.290 nan 0.000 0.533 151 L N 1.063 122.184 121.223 -0.171 0.000 2.416 151 L HA 0.513 3.728 4.340 -1.874 0.000 0.262 151 L C -1.837 174.945 176.870 -0.147 0.000 1.093 151 L CA -2.403 52.287 54.840 -0.250 0.000 0.801 151 L CB 0.753 42.489 42.059 -0.537 0.000 1.191 151 L HN -0.141 nan 8.230 nan 0.000 0.459 152 P HA 0.071 nan 4.420 nan 0.000 0.268 152 P C -0.115 177.257 177.300 0.120 0.000 1.204 152 P CA -0.099 63.006 63.100 0.008 0.000 0.768 152 P CB 0.567 32.285 31.700 0.031 0.000 0.842 153 G N 3.944 112.790 108.800 0.077 0.000 2.621 153 G HA2 0.380 3.216 3.960 -1.874 0.000 0.271 153 G HA3 0.380 3.216 3.960 -1.874 0.000 0.271 153 G C -2.561 172.368 174.900 0.047 0.000 1.236 153 G CA -1.455 43.685 45.100 0.067 0.000 0.958 153 G HN 0.297 nan 8.290 nan 0.000 0.512 154 P HA 0.088 nan 4.420 nan 0.000 0.267 154 P C -0.241 177.089 177.300 0.050 0.000 1.200 154 P CA 0.137 63.194 63.100 -0.071 0.000 0.772 154 P CB 0.647 32.152 31.700 -0.325 0.000 0.855 155 Q N 1.462 121.316 119.800 0.090 0.000 2.286 155 Q HA 0.170 3.385 4.340 -1.874 0.000 0.250 155 Q C 1.093 177.160 176.000 0.112 0.000 1.021 155 Q CA -0.664 55.192 55.803 0.088 0.000 0.930 155 Q CB 0.325 29.107 28.738 0.073 0.000 1.266 155 Q HN 0.265 nan 8.270 nan 0.000 0.491 156 Q N 0.635 120.472 119.800 0.062 0.000 2.096 156 Q HA -0.114 3.102 4.340 -1.874 0.000 0.204 156 Q C -1.065 174.954 176.000 0.032 0.000 0.982 156 Q CA 2.318 58.142 55.803 0.036 0.000 0.850 156 Q CB -1.334 27.408 28.738 0.007 0.000 0.901 156 Q HN 0.369 nan 8.270 nan 0.000 0.422 157 P HA -0.126 nan 4.420 nan 0.000 0.218 157 P C 0.821 178.149 177.300 0.047 0.000 1.148 157 P CA 0.945 64.060 63.100 0.025 0.000 0.822 157 P CB -0.242 31.481 31.700 0.038 0.000 0.784 158 F N 0.471 120.393 119.950 -0.045 0.000 2.102 158 F HA -0.154 3.247 4.527 -1.876 0.000 0.298 158 F C 1.921 177.680 175.800 -0.067 0.000 1.105 158 F CA 1.475 59.440 58.000 -0.058 0.000 1.239 158 F CB -0.999 37.978 39.000 -0.038 0.000 0.991 158 F HN -0.259 nan 8.300 nan 0.000 0.474 159 L N -0.152 120.992 121.223 -0.132 0.000 2.083 159 L HA -0.216 3.000 4.340 -1.874 0.000 0.209 159 L C 2.142 178.874 176.870 -0.230 0.000 1.083 159 L CA 1.423 56.123 54.840 -0.233 0.000 0.752 159 L CB -0.963 41.048 42.059 -0.080 0.000 0.899 159 L HN 0.081 nan 8.230 nan 0.000 0.433 160 D N 0.468 120.776 120.400 -0.154 0.000 2.117 160 D HA -0.150 3.366 4.640 -1.874 0.000 0.197 160 D C 2.254 178.444 176.300 -0.183 0.000 0.987 160 D CA 1.536 55.452 54.000 -0.140 0.000 0.829 160 D CB -0.028 40.713 40.800 -0.098 0.000 0.961 160 D HN 0.307 nan 8.370 nan 0.000 0.460 161 A N 0.510 123.197 122.820 -0.222 0.000 1.930 161 A HA -0.080 3.116 4.320 -1.874 0.000 0.217 161 A C 2.356 179.762 177.584 -0.297 0.000 1.175 161 A CA 0.728 52.614 52.037 -0.251 0.000 0.627 161 A CB -0.651 18.203 19.000 -0.245 0.000 0.815 161 A HN 0.199 nan 8.150 nan 0.000 0.443 162 L N -0.930 120.055 121.223 -0.397 0.000 2.093 162 L HA -0.168 3.048 4.340 -1.874 0.000 0.208 162 L C 3.059 179.776 176.870 -0.255 0.000 1.085 162 L CA 0.974 55.590 54.840 -0.374 0.000 0.755 162 L CB -0.512 41.254 42.059 -0.489 0.000 0.904 162 L HN 0.449 nan 8.230 nan 0.000 0.435 163 A N -0.072 122.616 122.820 -0.220 0.000 1.930 163 A HA -0.125 3.070 4.320 -1.874 0.000 0.217 163 A C 2.242 179.741 177.584 -0.141 0.000 1.175 163 A CA 1.110 53.050 52.037 -0.162 0.000 0.627 163 A CB -0.492 18.426 19.000 -0.137 0.000 0.815 163 A HN 0.320 nan 8.150 nan 0.000 0.443 164 L N -1.351 119.784 121.223 -0.148 0.000 2.093 164 L HA -0.157 3.059 4.340 -1.874 0.000 0.208 164 L C 2.700 179.496 176.870 -0.124 0.000 1.085 164 L CA 1.479 56.243 54.840 -0.127 0.000 0.755 164 L CB -0.514 41.463 42.059 -0.136 0.000 0.904 164 L HN 0.436 nan 8.230 nan 0.000 0.435 165 M N -0.455 119.056 119.600 -0.150 0.000 2.358 165 M HA -0.171 3.184 4.480 -1.874 0.000 0.264 165 M C 1.692 177.923 176.300 -0.115 0.000 1.064 165 M CA 1.261 56.482 55.300 -0.131 0.000 1.093 165 M CB -0.278 32.233 32.600 -0.149 0.000 1.401 165 M HN 0.276 nan 8.290 nan 0.000 0.440 166 N N 0.113 118.738 118.700 -0.125 0.000 2.354 166 N HA -0.025 3.591 4.740 -1.874 0.000 0.179 166 N C 0.202 175.660 175.510 -0.087 0.000 1.021 166 N CA 0.553 53.536 53.050 -0.113 0.000 0.887 166 N CB -0.014 38.401 38.487 -0.120 0.000 0.974 166 N HN 0.528 nan 8.380 nan 0.000 0.437 167 Q N 1.812 121.564 119.800 -0.080 0.000 2.352 167 Q HA 0.199 3.415 4.340 -1.874 0.000 0.260 167 Q C -2.175 173.795 176.000 -0.050 0.000 0.976 167 Q CA -1.393 54.373 55.803 -0.062 0.000 0.881 167 Q CB 0.435 29.137 28.738 -0.060 0.000 1.235 167 Q HN 0.177 nan 8.270 nan 0.000 0.419 168 P HA 0.210 nan 4.420 nan 0.000 0.278 168 P C -1.582 175.705 177.300 -0.022 0.000 1.238 168 P CA -0.298 62.784 63.100 -0.030 0.000 0.794 168 P CB 1.052 32.735 31.700 -0.028 0.000 0.955 169 A N 2.472 125.285 122.820 -0.013 0.000 2.353 169 A HA 0.427 3.622 4.320 -1.874 0.000 0.299 169 A C -0.468 177.117 177.584 0.003 0.000 1.089 169 A CA -0.622 51.413 52.037 -0.003 0.000 0.736 169 A CB 0.922 19.924 19.000 0.003 0.000 1.195 169 A HN 0.512 nan 8.150 nan 0.000 0.447 170 E N 1.581 121.783 120.200 0.003 0.000 2.109 170 E HA 0.536 3.762 4.350 -1.874 0.000 0.278 170 E C 0.367 176.974 176.600 0.011 0.000 0.954 170 E CA 0.217 56.620 56.400 0.006 0.000 0.779 170 E CB 1.527 31.228 29.700 0.002 0.000 1.093 170 E HN 1.492 nan 8.360 nan 0.000 0.401 171 G N 2.173 110.983 108.800 0.015 0.000 2.707 171 G HA2 -0.268 2.568 3.960 -1.874 0.000 0.686 171 G HA3 -0.268 2.568 3.960 -1.874 0.000 0.686 171 G C 0.285 175.200 174.900 0.026 0.000 1.315 171 G CA -0.170 44.941 45.100 0.019 0.000 0.832 171 G HN 0.623 nan 8.290 nan 0.000 0.573 172 R N 0.485 121.002 120.500 0.029 0.000 2.075 172 R HA 0.092 3.308 4.340 -1.874 0.000 0.232 172 R C 3.069 179.394 176.300 0.042 0.000 1.126 172 R CA 2.401 58.524 56.100 0.038 0.000 0.963 172 R CB -0.538 29.784 30.300 0.037 0.000 0.858 172 R HN 1.170 nan 8.270 nan 0.000 0.435 173 A N 0.803 123.644 122.820 0.035 0.000 1.902 173 A HA -0.121 3.075 4.320 -1.874 0.000 0.217 173 A C 2.346 179.953 177.584 0.038 0.000 1.181 173 A CA 1.779 53.838 52.037 0.036 0.000 0.623 173 A CB -0.770 18.247 19.000 0.028 0.000 0.818 173 A HN 0.546 nan 8.150 nan 0.000 0.443 174 A N -0.535 122.303 122.820 0.030 0.000 1.930 174 A HA -0.087 3.109 4.320 -1.874 0.000 0.217 174 A C 1.965 179.569 177.584 0.033 0.000 1.175 174 A CA 2.046 54.099 52.037 0.026 0.000 0.627 174 A CB -0.406 18.604 19.000 0.016 0.000 0.815 174 A HN 0.544 nan 8.150 nan 0.000 0.443 175 E N 0.056 120.279 120.200 0.040 0.000 2.047 175 E HA -0.107 3.119 4.350 -1.874 0.000 0.191 175 E C 1.817 178.461 176.600 0.073 0.000 0.987 175 E CA 1.584 58.013 56.400 0.049 0.000 0.799 175 E CB -0.442 29.290 29.700 0.053 0.000 0.752 175 E HN 0.219 nan 8.360 nan 0.000 0.449 176 V N 0.996 120.960 119.914 0.084 0.000 2.295 176 V HA -0.283 2.713 4.120 -1.874 0.000 0.246 176 V C 2.415 178.580 176.094 0.119 0.000 1.049 176 V CA 1.958 64.328 62.300 0.116 0.000 1.024 176 V CB -1.061 30.824 31.823 0.103 0.000 0.648 176 V HN 0.468 nan 8.190 nan 0.000 0.447 177 A N -0.208 122.662 122.820 0.083 0.000 1.908 177 A HA -0.290 2.906 4.320 -1.874 0.000 0.218 177 A C 2.347 179.969 177.584 0.062 0.000 1.181 177 A CA 2.298 54.379 52.037 0.075 0.000 0.627 177 A CB -0.514 18.516 19.000 0.049 0.000 0.818 177 A HN 0.566 nan 8.150 nan 0.000 0.445 178 K N -0.409 120.016 120.400 0.041 0.000 2.026 178 K HA -0.164 3.032 4.320 -1.874 0.000 0.208 178 K C 2.273 178.872 176.600 -0.002 0.000 1.048 178 K CA 1.458 57.749 56.287 0.007 0.000 0.929 178 K CB -0.215 32.283 32.500 -0.003 0.000 0.713 178 K HN 0.445 nan 8.250 nan 0.000 0.439 179 R N 0.223 120.752 120.500 0.049 0.000 2.081 179 R HA -0.089 3.127 4.340 -1.874 0.000 0.235 179 R C 2.338 178.715 176.300 0.128 0.000 1.131 179 R CA 1.446 57.579 56.100 0.055 0.000 0.960 179 R CB -0.381 30.041 30.300 0.204 0.000 0.856 179 R HN 0.069 nan 8.270 nan 0.000 0.436 180 V N 1.235 121.298 119.914 0.249 0.000 2.343 180 V HA -0.274 2.722 4.120 -1.874 0.000 0.247 180 V C 2.558 178.754 176.094 0.170 0.000 1.051 180 V CA 2.175 64.678 62.300 0.338 0.000 1.036 180 V CB -0.559 31.447 31.823 0.306 0.000 0.654 180 V HN 0.495 nan 8.190 nan 0.000 0.451 181 S N 0.282 116.011 115.700 0.050 0.000 2.382 181 S HA -0.301 3.045 4.470 -1.874 0.000 0.228 181 S C 2.042 176.561 174.600 -0.134 0.000 1.027 181 S CA 1.889 60.062 58.200 -0.045 0.000 0.991 181 S CB -0.444 62.730 63.200 -0.043 0.000 0.823 181 S HN 0.667 nan 8.310 nan 0.000 0.469 182 K N 0.185 120.474 120.400 -0.186 0.000 2.026 182 K HA -0.119 3.076 4.320 -1.874 0.000 0.208 182 K C 1.869 178.263 176.600 -0.343 0.000 1.048 182 K CA 1.549 57.643 56.287 -0.322 0.000 0.929 182 K CB -0.417 31.796 32.500 -0.478 0.000 0.713 182 K HN 0.603 nan 8.250 nan 0.000 0.439 183 W N 0.993 122.202 121.300 -0.150 0.000 2.402 183 W HA -0.041 3.488 4.660 -1.885 0.000 0.286 183 W C 2.539 178.782 176.519 -0.460 0.000 1.221 183 W CA 0.758 57.956 57.345 -0.245 0.000 1.257 183 W CB -0.049 29.110 29.460 -0.501 0.000 1.120 183 W HN 0.168 nan 8.180 nan 0.000 0.551 184 R N 0.760 120.941 120.500 -0.530 0.000 2.081 184 R HA -0.155 3.060 4.340 -1.874 0.000 0.235 184 R C 1.916 177.906 176.300 -0.516 0.000 1.131 184 R CA 1.738 57.159 56.100 -1.131 0.000 0.960 184 R CB -0.575 29.238 30.300 -0.811 0.000 0.856 184 R HN 0.194 nan 8.270 nan 0.000 0.436 185 I N 0.689 121.086 120.570 -0.287 0.000 2.179 185 I HA -0.318 2.728 4.170 -1.874 0.000 0.242 185 I C 2.110 178.173 176.117 -0.089 0.000 1.088 185 I CA 1.311 62.511 61.300 -0.166 0.000 1.357 185 I CB -0.153 37.762 38.000 -0.143 0.000 1.051 185 I HN 0.240 nan 8.210 nan 0.000 0.409 186 L N -0.715 120.481 121.223 -0.044 0.000 2.156 186 L HA -0.159 3.057 4.340 -1.874 0.000 0.208 186 L C 2.644 179.604 176.870 0.150 0.000 1.095 186 L CA 0.936 55.832 54.840 0.093 0.000 0.770 186 L CB -0.481 41.684 42.059 0.178 0.000 0.914 186 L HN 0.191 nan 8.230 nan 0.000 0.439 187 S N -0.861 114.897 115.700 0.097 0.000 2.402 187 S HA 0.072 3.417 4.470 -1.874 0.000 0.229 187 S C 1.178 175.838 174.600 0.101 0.000 1.021 187 S CA 0.771 59.060 58.200 0.148 0.000 0.974 187 S CB -0.330 62.996 63.200 0.211 0.000 0.800 187 S HN 0.647 nan 8.310 nan 0.000 0.484 188 G N -0.187 108.615 108.800 0.003 0.000 2.642 188 G HA2 -0.260 2.576 3.960 -1.874 0.000 0.231 188 G HA3 -0.260 2.576 3.960 -1.874 0.000 0.231 188 G C 0.384 175.298 174.900 0.022 0.000 1.338 188 G CA 0.461 45.567 45.100 0.009 0.000 0.883 188 G HN 0.916 nan 8.290 nan 0.000 0.570 189 T N -2.761 111.816 114.554 0.039 0.000 3.084 189 T HA 0.491 3.717 4.350 -1.874 0.000 0.270 189 T C 2.045 176.802 174.700 0.095 0.000 1.008 189 T CA 1.084 63.217 62.100 0.055 0.000 0.900 189 T CB 0.893 69.773 68.868 0.019 0.000 1.084 189 T HN 1.739 nan 8.240 nan 0.000 0.538 190 G N 1.873 110.761 108.800 0.147 0.000 2.484 190 G HA2 0.305 3.141 3.960 -1.874 0.000 0.218 190 G HA3 0.305 3.141 3.960 -1.874 0.000 0.218 190 G C 0.565 175.558 174.900 0.154 0.000 1.130 190 G CA 0.913 46.137 45.100 0.207 0.000 0.784 190 G HN 0.760 nan 8.290 nan 0.000 0.543 191 V N -3.732 116.271 119.914 0.147 0.000 3.040 191 V HA 0.697 3.692 4.120 -1.874 0.000 0.312 191 V C -2.917 173.264 176.094 0.145 0.000 1.115 191 V CA -3.128 59.248 62.300 0.126 0.000 0.998 191 V CB 1.813 33.709 31.823 0.120 0.000 1.042 191 V HN -0.139 nan 8.190 nan 0.000 0.433 192 P HA 0.250 nan 4.420 nan 0.000 0.264 192 P C -1.238 176.168 177.300 0.177 0.000 1.193 192 P CA 0.517 63.691 63.100 0.123 0.000 0.763 192 P CB -0.057 31.682 31.700 0.065 0.000 0.810 193 F N 2.878 122.861 119.950 0.055 0.000 2.444 193 F HA 0.350 3.752 4.527 -1.876 0.000 0.342 193 F C -0.204 175.625 175.800 0.048 0.000 1.121 193 F CA -0.750 57.295 58.000 0.075 0.000 0.997 193 F CB 1.323 40.368 39.000 0.075 0.000 1.130 193 F HN 0.177 nan 8.300 nan 0.000 0.454 194 D N 4.025 124.182 120.400 -0.405 0.000 2.381 194 D HA 0.228 3.744 4.640 -1.874 0.000 0.235 194 D C 0.154 176.217 176.300 -0.396 0.000 1.068 194 D CA -0.310 53.520 54.000 -0.283 0.000 0.832 194 D CB 1.289 41.932 40.800 -0.262 0.000 1.101 194 D HN 0.590 nan 8.370 nan 0.000 0.515 195 D N 2.365 122.717 120.400 -0.080 0.000 2.144 195 D HA -0.083 3.433 4.640 -1.874 0.000 0.200 195 D C 1.929 178.198 176.300 -0.052 0.000 0.978 195 D CA 1.025 55.057 54.000 0.053 0.000 0.833 195 D CB 0.153 41.056 40.800 0.172 0.000 0.961 195 D HN 0.449 nan 8.370 nan 0.000 0.470 196 A N 1.324 124.077 122.820 -0.111 0.000 1.902 196 A HA -0.240 2.956 4.320 -1.874 0.000 0.217 196 A C 2.107 179.523 177.584 -0.280 0.000 1.181 196 A CA 1.802 53.755 52.037 -0.140 0.000 0.623 196 A CB -0.708 18.221 19.000 -0.119 0.000 0.818 196 A HN 0.443 nan 8.150 nan 0.000 0.443 197 E N -1.950 117.973 120.200 -0.461 0.000 2.072 197 E HA -0.232 2.994 4.350 -1.874 0.000 0.191 197 E C 1.890 177.764 176.600 -1.209 0.000 0.985 197 E CA 1.311 57.177 56.400 -0.889 0.000 0.801 197 E CB -0.564 28.517 29.700 -1.032 0.000 0.750 197 E HN 0.674 nan 8.360 nan 0.000 0.452 198 Y N 1.104 120.924 120.300 -0.800 0.000 2.293 198 Y HA -0.075 3.350 4.550 -1.876 0.000 0.291 198 Y C 2.665 178.507 175.900 -0.097 0.000 1.137 198 Y CA 1.164 59.042 58.100 -0.370 0.000 1.202 198 Y CB -0.087 38.290 38.460 -0.138 0.000 0.990 198 Y HN 0.237 nan 8.280 nan 0.000 0.537 199 A N 0.102 122.945 122.820 0.038 0.000 1.877 199 A HA -0.261 2.935 4.320 -1.874 0.000 0.216 199 A C 2.122 179.720 177.584 0.024 0.000 1.186 199 A CA 2.005 54.085 52.037 0.072 0.000 0.620 199 A CB -0.653 18.368 19.000 0.036 0.000 0.822 199 A HN 0.416 nan 8.150 nan 0.000 0.443 200 R N -1.230 119.202 120.500 -0.113 0.000 2.081 200 R HA -0.162 3.054 4.340 -1.874 0.000 0.235 200 R C 1.859 178.197 176.300 0.063 0.000 1.131 200 R CA 1.903 57.959 56.100 -0.074 0.000 0.960 200 R CB -0.422 29.776 30.300 -0.170 0.000 0.856 200 R HN 0.686 nan 8.270 nan 0.000 0.436 201 W N 1.161 122.434 121.300 -0.046 0.000 2.363 201 W HA -0.078 3.456 4.660 -1.876 0.000 0.296 201 W C 1.859 178.384 176.519 0.011 0.000 1.212 201 W CA 0.667 57.965 57.345 -0.078 0.000 1.260 201 W CB -0.640 28.654 29.460 -0.275 0.000 1.131 201 W HN 0.209 nan 8.180 nan 0.000 0.530 202 E N 0.244 120.623 120.200 0.298 0.000 2.152 202 E HA -0.134 3.091 4.350 -1.874 0.000 0.192 202 E C 1.818 178.530 176.600 0.187 0.000 0.983 202 E CA 0.945 57.507 56.400 0.270 0.000 0.818 202 E CB -0.267 29.627 29.700 0.325 0.000 0.758 202 E HN 0.453 nan 8.360 nan 0.000 0.467 203 E N 0.650 120.940 120.200 0.151 0.000 2.085 203 E HA -0.163 3.063 4.350 -1.874 0.000 0.194 203 E C 2.195 178.864 176.600 0.114 0.000 0.994 203 E CA 0.942 57.409 56.400 0.112 0.000 0.801 203 E CB -0.060 29.690 29.700 0.083 0.000 0.743 203 E HN 0.124 nan 8.360 nan 0.000 0.453 204 R N 0.335 120.915 120.500 0.133 0.000 2.096 204 R HA -0.083 3.133 4.340 -1.874 0.000 0.235 204 R C 2.373 178.744 176.300 0.119 0.000 1.127 204 R CA 1.092 57.267 56.100 0.126 0.000 0.968 204 R CB -0.292 30.096 30.300 0.147 0.000 0.861 204 R HN 0.113 nan 8.270 nan 0.000 0.440 205 A N 1.111 124.007 122.820 0.127 0.000 1.933 205 A HA -0.127 3.069 4.320 -1.874 0.000 0.218 205 A C 2.125 179.785 177.584 0.127 0.000 1.175 205 A CA 1.181 53.291 52.037 0.122 0.000 0.628 205 A CB -0.387 18.696 19.000 0.139 0.000 0.814 205 A HN 0.177 nan 8.150 nan 0.000 0.444 206 I N -0.284 120.355 120.570 0.114 0.000 2.286 206 I HA -0.192 2.853 4.170 -1.874 0.000 0.245 206 I C 1.824 177.976 176.117 0.059 0.000 1.104 206 I CA 1.261 62.612 61.300 0.085 0.000 1.397 206 I CB -0.393 37.658 38.000 0.085 0.000 1.072 206 I HN 0.213 nan 8.210 nan 0.000 0.417 207 D N -0.096 120.345 120.400 0.067 0.000 2.123 207 D HA -0.261 3.254 4.640 -1.874 0.000 0.196 207 D C 2.017 178.329 176.300 0.020 0.000 0.992 207 D CA 1.344 55.371 54.000 0.045 0.000 0.833 207 D CB -0.544 40.293 40.800 0.061 0.000 0.954 207 D HN 0.423 nan 8.370 nan 0.000 0.455 208 H N 0.343 119.371 119.070 -0.069 0.000 2.421 208 H HA 0.026 4.324 4.556 -0.429 0.000 0.298 208 H C 0.992 176.212 175.328 -0.180 0.000 1.087 208 H CA 1.306 57.252 56.048 -0.170 0.000 1.330 208 H CB 0.235 29.872 29.762 -0.208 0.000 1.388 208 H HN 0.042 nan 8.280 nan 0.000 0.526 209 A N -0.049 122.700 122.820 -0.119 0.000 2.359 209 A HA 0.285 3.481 4.320 -1.874 0.000 0.240 209 A C 1.566 179.086 177.584 -0.108 0.000 1.306 209 A CA 0.674 52.629 52.037 -0.136 0.000 0.898 209 A CB -0.784 18.199 19.000 -0.028 0.000 0.956 209 A HN 0.604 nan 8.150 nan 0.000 0.497 210 G N -1.829 106.899 108.800 -0.120 0.000 2.179 210 G HA2 0.088 2.923 3.960 -1.874 0.000 0.257 210 G HA3 0.088 2.923 3.960 -1.874 0.000 0.257 210 G C 1.464 176.347 174.900 -0.029 0.000 1.010 210 G CA 0.797 45.852 45.100 -0.074 0.000 0.736 210 G HN 2.130 nan 8.290 nan 0.000 0.513 211 G N -2.801 105.992 108.800 -0.012 0.000 2.179 211 G HA2 -0.080 2.756 3.960 -1.874 0.000 0.260 211 G HA3 -0.080 2.756 3.960 -1.874 0.000 0.260 211 G C 0.630 175.541 174.900 0.018 0.000 0.977 211 G CA 0.566 45.672 45.100 0.011 0.000 0.641 211 G HN 1.683 nan 8.290 nan 0.000 0.533 212 V N 1.522 121.444 119.914 0.013 0.000 2.655 212 V HA 0.248 3.244 4.120 -1.874 0.000 0.300 212 V C 1.891 178.010 176.094 0.040 0.000 1.044 212 V CA 0.691 63.006 62.300 0.024 0.000 1.095 212 V CB 1.387 33.221 31.823 0.019 0.000 0.952 212 V HN 0.299 nan 8.190 nan 0.000 0.485 213 L N 3.739 124.989 121.223 0.046 0.000 2.416 213 L HA 0.283 3.499 4.340 -1.874 0.000 0.216 213 L C 1.442 178.351 176.870 0.065 0.000 1.098 213 L CA 0.365 55.237 54.840 0.054 0.000 0.840 213 L CB -0.119 41.966 42.059 0.045 0.000 0.981 213 L HN 0.745 nan 8.230 nan 0.000 0.462 214 A N 1.013 123.876 122.820 0.072 0.000 2.440 214 A HA 0.175 3.370 4.320 -1.874 0.000 0.251 214 A C 0.172 177.823 177.584 0.113 0.000 1.089 214 A CA -0.236 51.859 52.037 0.096 0.000 0.779 214 A CB -0.008 19.066 19.000 0.122 0.000 1.022 214 A HN 0.256 nan 8.150 nan 0.000 0.492 215 E N 2.233 122.508 120.200 0.125 0.000 2.390 215 E HA 0.240 3.465 4.350 -1.874 0.000 0.261 215 E C -2.164 174.521 176.600 0.142 0.000 1.076 215 E CA -1.383 55.090 56.400 0.122 0.000 0.905 215 E CB -0.012 29.763 29.700 0.124 0.000 0.984 215 E HN 0.472 nan 8.360 nan 0.000 0.427 216 P HA -0.091 nan 4.420 nan 0.000 0.268 216 P C -0.692 176.580 177.300 -0.047 0.000 1.208 216 P CA 0.578 63.612 63.100 -0.110 0.000 0.777 216 P CB 0.123 31.699 31.700 -0.208 0.000 0.875 217 Y N -1.063 119.197 120.300 -0.067 0.000 2.729 217 Y HA 0.590 4.021 4.550 -1.865 0.000 0.266 217 Y C 1.622 177.487 175.900 -0.057 0.000 1.064 217 Y CA -0.023 58.086 58.100 0.015 0.000 1.251 217 Y CB -1.023 37.562 38.460 0.208 0.000 1.379 217 Y HN 0.233 nan 8.280 nan 0.000 0.569 218 A N 0.963 123.578 122.820 -0.342 0.000 1.933 218 A HA -0.176 3.020 4.320 -1.874 0.000 0.218 218 A C 1.433 178.925 177.584 -0.153 0.000 1.175 218 A CA 2.089 54.039 52.037 -0.145 0.000 0.628 218 A CB -0.934 18.086 19.000 0.034 0.000 0.814 218 A HN 0.595 nan 8.150 nan 0.000 0.444 219 H N -1.822 117.054 119.070 -0.323 0.000 2.545 219 H HA -0.040 3.394 4.556 -1.870 0.000 0.282 219 H C 1.255 176.381 175.328 -0.336 0.000 1.020 219 H CA 0.660 56.495 56.048 -0.356 0.000 1.243 219 H CB -0.534 29.036 29.762 -0.320 0.000 1.377 219 H HN 0.667 nan 8.280 nan 0.000 0.581 220 Y N 0.221 120.516 120.300 -0.008 0.000 2.497 220 Y HA -0.072 3.357 4.550 -1.869 0.000 0.292 220 Y C 2.218 178.036 175.900 -0.136 0.000 1.137 220 Y CA 0.782 58.868 58.100 -0.023 0.000 1.285 220 Y CB -0.046 38.421 38.460 0.011 0.000 0.991 220 Y HN 0.046 nan 8.280 nan 0.000 0.556 221 S N -0.427 115.117 115.700 -0.259 0.000 2.575 221 S HA 0.162 3.507 4.470 -1.874 0.000 0.215 221 S C 0.664 174.965 174.600 -0.498 0.000 0.966 221 S CA -0.164 57.726 58.200 -0.516 0.000 0.911 221 S CB -0.263 62.265 63.200 -1.119 0.000 0.780 221 S HN 0.146 nan 8.310 nan 0.000 0.514 222 L N 1.870 122.894 121.223 -0.333 0.000 2.467 222 L HA 0.199 3.415 4.340 -1.874 0.000 0.270 222 L C 0.369 177.303 176.870 0.106 0.000 1.205 222 L CA 0.109 54.896 54.840 -0.088 0.000 0.828 222 L CB 0.380 42.390 42.059 -0.083 0.000 1.101 222 L HN -0.006 nan 8.230 nan 0.000 0.479 223 T N 2.993 117.665 114.554 0.197 0.000 2.823 223 T HA 0.488 3.714 4.350 -1.874 0.000 0.279 223 T C 0.013 174.884 174.700 0.284 0.000 0.998 223 T CA -0.601 61.620 62.100 0.201 0.000 0.994 223 T CB 1.145 70.105 68.868 0.153 0.000 0.960 223 T HN 0.256 nan 8.240 nan 0.000 0.448 224 L N 3.878 125.197 121.223 0.161 0.000 2.452 224 L HA 0.307 3.523 4.340 -1.874 0.000 0.267 224 L C -1.793 175.053 176.870 -0.039 0.000 1.188 224 L CA -1.897 52.915 54.840 -0.048 0.000 0.821 224 L CB -0.136 41.874 42.059 -0.082 0.000 1.102 224 L HN 0.386 nan 8.230 nan 0.000 0.470 225 P HA 0.054 nan 4.420 nan 0.000 0.268 225 P C -2.415 174.868 177.300 -0.028 0.000 1.208 225 P CA -0.723 62.347 63.100 -0.050 0.000 0.777 225 P CB -0.278 31.368 31.700 -0.090 0.000 0.875 226 P HA 0.081 nan 4.420 nan 0.000 0.272 226 P C -1.919 175.384 177.300 0.006 0.000 1.223 226 P CA -1.405 61.702 63.100 0.011 0.000 0.784 226 P CB -0.078 31.634 31.700 0.020 0.000 0.923 227 P HA -0.136 nan 4.420 nan 0.000 0.225 227 P C 1.464 178.776 177.300 0.021 0.000 1.148 227 P CA 1.125 64.236 63.100 0.019 0.000 0.779 227 P CB -0.304 31.412 31.700 0.027 0.000 0.780 228 S N 0.728 116.438 115.700 0.017 0.000 2.420 228 S HA -0.176 3.170 4.470 -1.874 0.000 0.237 228 S C 2.007 176.615 174.600 0.013 0.000 1.023 228 S CA 0.771 58.981 58.200 0.016 0.000 0.991 228 S CB -0.999 62.209 63.200 0.014 0.000 0.792 228 S HN 0.169 nan 8.310 nan 0.000 0.488 229 R N 1.343 121.850 120.500 0.011 0.000 2.189 229 R HA 0.155 3.371 4.340 -1.874 0.000 0.223 229 R C 2.655 178.961 176.300 0.009 0.000 1.092 229 R CA 0.924 57.030 56.100 0.009 0.000 0.989 229 R CB -0.808 29.496 30.300 0.007 0.000 0.876 229 R HN 0.604 nan 8.270 nan 0.000 0.457 230 A N 1.718 124.546 122.820 0.013 0.000 1.940 230 A HA -0.151 3.045 4.320 -1.874 0.000 0.219 230 A C 2.411 179.998 177.584 0.006 0.000 1.176 230 A CA 1.778 53.823 52.037 0.014 0.000 0.631 230 A CB -0.479 18.543 19.000 0.036 0.000 0.814 230 A HN 0.365 nan 8.150 nan 0.000 0.446 231 A N -0.183 122.642 122.820 0.008 0.000 1.972 231 A HA -0.154 3.041 4.320 -1.874 0.000 0.219 231 A C 1.818 179.400 177.584 -0.003 0.000 1.169 231 A CA 1.529 53.568 52.037 0.003 0.000 0.635 231 A CB -0.496 18.508 19.000 0.006 0.000 0.810 231 A HN 0.667 nan 8.150 nan 0.000 0.446 232 E N -0.162 120.037 120.200 -0.002 0.000 2.268 232 E HA -0.089 3.137 4.350 -1.874 0.000 0.195 232 E C 1.515 178.110 176.600 -0.008 0.000 0.995 232 E CA 0.617 57.013 56.400 -0.006 0.000 0.836 232 E CB -0.275 29.423 29.700 -0.002 0.000 0.763 232 E HN 0.640 nan 8.360 nan 0.000 0.491 233 L N 0.593 121.814 121.223 -0.003 0.000 2.456 233 L HA -0.114 3.102 4.340 -1.874 0.000 0.224 233 L C 2.169 179.035 176.870 -0.007 0.000 1.148 233 L CA 0.679 55.519 54.840 0.001 0.000 0.825 233 L CB -0.207 41.852 42.059 -0.000 0.000 0.937 233 L HN 0.048 nan 8.230 nan 0.000 0.450 234 R N -0.139 120.352 120.500 -0.015 0.000 2.193 234 R HA -0.114 3.102 4.340 -1.874 0.000 0.229 234 R C 1.482 177.767 176.300 -0.025 0.000 1.110 234 R CA 0.706 56.795 56.100 -0.017 0.000 0.988 234 R CB -0.104 30.186 30.300 -0.016 0.000 0.871 234 R HN 0.355 nan 8.270 nan 0.000 0.458 235 E N 0.432 120.609 120.200 -0.037 0.000 2.478 235 E HA 0.030 3.256 4.350 -1.874 0.000 0.194 235 E C 0.261 176.796 176.600 -0.109 0.000 1.045 235 E CA 0.146 56.505 56.400 -0.069 0.000 0.868 235 E CB 0.263 29.915 29.700 -0.080 0.000 0.885 235 E HN 0.024 nan 8.360 nan 0.000 0.505 236 V N 2.386 122.268 119.914 -0.053 0.000 2.655 236 V HA -0.008 2.988 4.120 -1.874 0.000 0.300 236 V C 1.531 177.646 176.094 0.035 0.000 1.044 236 V CA 1.203 63.500 62.300 -0.004 0.000 1.095 236 V CB 1.102 32.981 31.823 0.094 0.000 0.952 236 V HN 0.299 nan 8.190 nan 0.000 0.485 237 T N 0.030 114.663 114.554 0.132 0.000 3.016 237 T HA 0.151 3.377 4.350 -1.874 0.000 0.271 237 T C 0.263 175.082 174.700 0.197 0.000 0.968 237 T CA 0.381 62.564 62.100 0.138 0.000 0.891 237 T CB 0.191 69.101 68.868 0.070 0.000 1.149 237 T HN 0.593 nan 8.240 nan 0.000 0.524 238 V N 0.371 120.454 119.914 0.282 0.000 2.811 238 V HA 0.495 3.490 4.120 -1.874 0.000 0.302 238 V C -2.804 173.355 176.094 0.107 0.000 1.063 238 V CA -2.421 59.940 62.300 0.102 0.000 1.088 238 V CB -0.031 31.763 31.823 -0.049 0.000 0.982 238 V HN -0.019 nan 8.190 nan 0.000 0.485 239 P HA 0.185 nan 4.420 nan 0.000 0.262 239 P C -0.308 177.178 177.300 0.309 0.000 1.182 239 P CA 0.676 63.891 63.100 0.192 0.000 0.761 239 P CB 0.197 31.980 31.700 0.138 0.000 0.795 240 T N 4.086 118.797 114.554 0.261 0.000 2.848 240 T HA 0.521 3.747 4.350 -1.874 0.000 0.285 240 T C -0.825 173.815 174.700 -0.101 0.000 0.995 240 T CA -0.382 61.807 62.100 0.149 0.000 0.970 240 T CB 0.791 69.709 68.868 0.084 0.000 0.976 240 T HN 0.120 nan 8.240 nan 0.000 0.441 241 L N 4.595 125.661 121.223 -0.261 0.000 2.333 241 L HA 0.768 3.984 4.340 -1.874 0.000 0.280 241 L C -1.214 175.575 176.870 -0.134 0.000 1.004 241 L CA -0.578 54.022 54.840 -0.400 0.000 0.820 241 L CB 1.468 43.098 42.059 -0.716 0.000 1.247 241 L HN 0.443 nan 8.230 nan 0.000 0.416 242 V N 6.623 126.483 119.914 -0.090 0.000 2.417 242 V HA 0.493 3.489 4.120 -1.874 0.000 0.291 242 V C 0.030 176.108 176.094 -0.026 0.000 1.024 242 V CA -0.411 61.871 62.300 -0.031 0.000 0.861 242 V CB 1.503 33.320 31.823 -0.010 0.000 0.985 242 V HN 0.607 nan 8.190 nan 0.000 0.436 243 I N 4.219 124.785 120.570 -0.007 0.000 2.362 243 I HA 0.419 3.465 4.170 -1.874 0.000 0.289 243 I C -0.236 175.886 176.117 0.009 0.000 0.994 243 I CA -0.602 60.697 61.300 -0.002 0.000 1.158 243 I CB 1.746 39.749 38.000 0.004 0.000 1.315 243 I HN 0.568 nan 8.210 nan 0.000 0.451 244 Q N 5.680 125.487 119.800 0.012 0.000 2.303 244 Q HA 0.552 3.768 4.340 -1.874 0.000 0.257 244 Q C -0.546 175.460 176.000 0.010 0.000 0.941 244 Q CA -0.419 55.398 55.803 0.024 0.000 0.931 244 Q CB 1.629 30.385 28.738 0.031 0.000 1.215 244 Q HN 0.742 nan 8.270 nan 0.000 0.437 245 A N 4.010 126.839 122.820 0.015 0.000 2.454 245 A HA 0.095 3.290 4.320 -1.874 0.000 0.260 245 A C 0.899 178.483 177.584 -0.000 0.000 1.106 245 A CA 0.024 52.067 52.037 0.009 0.000 0.780 245 A CB 0.178 19.195 19.000 0.028 0.000 1.044 245 A HN 1.074 nan 8.150 nan 0.000 0.498 246 E N 1.703 121.854 120.200 -0.081 0.000 2.085 246 E HA -0.219 3.007 4.350 -1.874 0.000 0.194 246 E C 0.218 176.738 176.600 -0.134 0.000 0.994 246 E CA 1.604 57.892 56.400 -0.186 0.000 0.801 246 E CB -0.083 29.372 29.700 -0.409 0.000 0.743 246 E HN 0.926 nan 8.360 nan 0.000 0.453 247 H N -0.157 118.953 119.070 0.067 0.000 2.507 247 H HA 0.132 3.563 4.556 -1.874 0.000 0.281 247 H C -0.828 174.556 175.328 0.092 0.000 1.160 247 H CA -0.754 55.337 56.048 0.071 0.000 0.981 247 H CB 0.325 30.125 29.762 0.063 0.000 1.665 247 H HN -0.010 nan 8.280 nan 0.000 0.554 248 D N 2.852 123.369 120.400 0.195 0.000 2.363 248 D HA -0.023 3.493 4.640 -1.874 0.000 0.263 248 D C -1.382 175.024 176.300 0.177 0.000 1.258 248 D CA -1.806 52.314 54.000 0.200 0.000 0.907 248 D CB 1.357 42.266 40.800 0.182 0.000 1.107 248 D HN 0.259 nan 8.370 nan 0.000 0.495 249 P HA 0.014 nan 4.420 nan 0.000 0.236 249 P C 1.373 178.708 177.300 0.059 0.000 1.177 249 P CA 0.446 63.617 63.100 0.119 0.000 0.773 249 P CB 0.533 32.309 31.700 0.127 0.000 0.878 250 I N -0.728 119.834 120.570 -0.013 0.000 2.810 250 I HA 0.143 3.189 4.170 -1.874 0.000 0.262 250 I C 1.196 177.247 176.117 -0.110 0.000 1.131 250 I CA 0.378 61.552 61.300 -0.210 0.000 1.453 250 I CB -0.087 37.612 38.000 -0.502 0.000 1.161 250 I HN -0.177 nan 8.210 nan 0.000 0.444 251 A N 2.388 125.189 122.820 -0.032 0.000 3.105 251 A HA 0.552 3.747 4.320 -1.874 0.000 0.336 251 A C -2.609 175.074 177.584 0.164 0.000 1.042 251 A CA -1.305 50.678 52.037 -0.090 0.000 0.851 251 A CB -0.459 18.403 19.000 -0.230 0.000 1.068 251 A HN -0.055 nan 8.150 nan 0.000 0.477 252 P HA 0.289 nan 4.420 nan 0.000 0.272 252 P C 0.422 177.848 177.300 0.211 0.000 1.230 252 P CA -0.023 63.202 63.100 0.208 0.000 0.788 252 P CB 0.701 32.497 31.700 0.160 0.000 0.949 253 A N 3.659 126.557 122.820 0.130 0.000 2.531 253 A HA 0.215 3.410 4.320 -1.874 0.000 0.236 253 A C -1.554 176.048 177.584 0.030 0.000 1.062 253 A CA -0.380 51.706 52.037 0.082 0.000 0.760 253 A CB -1.128 17.908 19.000 0.060 0.000 0.995 253 A HN 0.460 nan 8.150 nan 0.000 0.501 254 P HA 0.143 nan 4.420 nan 0.000 0.241 254 P C 0.500 177.814 177.300 0.024 0.000 1.783 254 P CA -0.095 63.009 63.100 0.007 0.000 1.052 254 P CB -0.054 31.643 31.700 -0.005 0.000 1.594 255 H N 0.489 119.596 119.070 0.062 0.000 2.426 255 H HA -0.099 3.333 4.556 -1.872 0.000 0.298 255 H C 2.053 177.445 175.328 0.106 0.000 1.107 255 H CA 2.222 58.322 56.048 0.086 0.000 1.298 255 H CB -0.452 29.347 29.762 0.062 0.000 1.377 255 H HN 0.293 nan 8.280 nan 0.000 0.519 256 G N 0.319 109.228 108.800 0.182 0.000 2.395 256 G HA2 -0.202 2.633 3.960 -1.874 0.000 0.214 256 G HA3 -0.202 2.633 3.960 -1.874 0.000 0.214 256 G C 1.799 176.748 174.900 0.082 0.000 1.177 256 G CA 0.473 45.642 45.100 0.114 0.000 0.794 256 G HN 0.300 nan 8.290 nan 0.000 0.532 257 K N -0.143 120.304 120.400 0.077 0.000 2.063 257 K HA -0.202 2.994 4.320 -1.874 0.000 0.208 257 K C 2.169 178.807 176.600 0.064 0.000 1.048 257 K CA 1.437 57.757 56.287 0.054 0.000 0.928 257 K CB -0.403 32.125 32.500 0.048 0.000 0.713 257 K HN 0.482 nan 8.250 nan 0.000 0.442 258 H N 0.541 119.620 119.070 0.015 0.000 2.357 258 H HA -0.144 3.288 4.556 -1.874 0.000 0.301 258 H C 2.160 177.507 175.328 0.031 0.000 1.082 258 H CA 1.585 57.641 56.048 0.014 0.000 1.342 258 H CB 0.043 29.803 29.762 -0.002 0.000 1.389 258 H HN 0.224 nan 8.280 nan 0.000 0.511 259 L N 1.492 122.699 121.223 -0.026 0.000 2.046 259 L HA -0.087 3.129 4.340 -1.874 0.000 0.208 259 L C 2.723 179.540 176.870 -0.089 0.000 1.077 259 L CA 2.139 56.938 54.840 -0.067 0.000 0.747 259 L CB -1.248 40.838 42.059 0.045 0.000 0.896 259 L HN 0.314 nan 8.230 nan 0.000 0.432 260 A N -0.424 122.368 122.820 -0.046 0.000 1.940 260 A HA -0.106 3.089 4.320 -1.874 0.000 0.219 260 A C 2.302 179.849 177.584 -0.061 0.000 1.176 260 A CA 1.549 53.562 52.037 -0.039 0.000 0.631 260 A CB -1.618 17.369 19.000 -0.021 0.000 0.814 260 A HN 0.555 nan 8.150 nan 0.000 0.446 261 G N -0.659 108.085 108.800 -0.094 0.000 2.559 261 G HA2 -0.013 2.822 3.960 -1.874 0.000 0.216 261 G HA3 -0.013 2.822 3.960 -1.874 0.000 0.216 261 G C 1.346 176.175 174.900 -0.119 0.000 1.126 261 G CA 0.796 45.839 45.100 -0.095 0.000 0.778 261 G HN 0.466 nan 8.290 nan 0.000 0.543 262 L N -0.454 120.672 121.223 -0.162 0.000 2.418 262 L HA 0.331 3.547 4.340 -1.874 0.000 0.218 262 L C 0.491 177.326 176.870 -0.058 0.000 1.125 262 L CA 0.296 55.062 54.840 -0.123 0.000 0.835 262 L CB 0.078 42.049 42.059 -0.148 0.000 0.953 262 L HN 0.091 nan 8.230 nan 0.000 0.454 263 I N -0.101 120.444 120.570 -0.041 0.000 2.418 263 I HA 0.203 3.249 4.170 -1.874 0.000 0.287 263 I C -1.620 174.496 176.117 -0.003 0.000 1.008 263 I CA -1.742 59.553 61.300 -0.009 0.000 1.104 263 I CB 2.101 40.106 38.000 0.008 0.000 1.264 263 I HN -0.239 nan 8.210 nan 0.000 0.438 264 P HA -0.122 nan 4.420 nan 0.000 0.220 264 P C 1.113 178.423 177.300 0.016 0.000 1.148 264 P CA 1.199 64.302 63.100 0.005 0.000 0.803 264 P CB -0.052 31.651 31.700 0.005 0.000 0.782 265 T N -4.094 110.478 114.554 0.031 0.000 3.188 265 T HA 0.498 3.723 4.350 -1.874 0.000 0.250 265 T C 0.725 175.452 174.700 0.044 0.000 1.077 265 T CA -0.445 61.683 62.100 0.046 0.000 0.967 265 T CB -0.502 68.409 68.868 0.072 0.000 1.006 265 T HN 0.009 nan 8.240 nan 0.000 0.552 266 A N 1.729 124.561 122.820 0.020 0.000 2.331 266 A HA 0.730 3.926 4.320 -1.874 0.000 0.283 266 A C 0.188 177.761 177.584 -0.018 0.000 1.142 266 A CA -0.907 51.129 52.037 -0.001 0.000 0.812 266 A CB 0.573 19.567 19.000 -0.010 0.000 1.074 266 A HN 0.548 nan 8.150 nan 0.000 0.497 267 R N 0.715 121.185 120.500 -0.050 0.000 2.740 267 R HA 0.597 3.813 4.340 -1.874 0.000 0.282 267 R C -1.471 174.788 176.300 -0.067 0.000 0.969 267 R CA -0.847 55.221 56.100 -0.053 0.000 0.918 267 R CB 1.909 32.172 30.300 -0.060 0.000 1.175 267 R HN 0.579 nan 8.270 nan 0.000 0.464 268 L N 1.513 122.711 121.223 -0.041 0.000 2.307 268 L HA 0.722 3.937 4.340 -1.874 0.000 0.284 268 L C -0.999 175.853 176.870 -0.030 0.000 1.023 268 L CA -0.122 54.700 54.840 -0.031 0.000 0.810 268 L CB 1.676 43.728 42.059 -0.011 0.000 1.231 268 L HN 0.837 nan 8.230 nan 0.000 0.423 269 A N 4.082 126.884 122.820 -0.030 0.000 2.384 269 A HA 0.781 3.977 4.320 -1.874 0.000 0.312 269 A C -1.130 176.447 177.584 -0.010 0.000 1.113 269 A CA -0.577 51.448 52.037 -0.020 0.000 0.779 269 A CB 1.307 20.293 19.000 -0.024 0.000 1.307 269 A HN 0.726 nan 8.150 nan 0.000 0.436 270 E N 1.214 121.409 120.200 -0.008 0.000 2.256 270 E HA 0.487 3.713 4.350 -1.874 0.000 0.268 270 E C -1.366 175.226 176.600 -0.013 0.000 0.877 270 E CA -0.653 55.740 56.400 -0.011 0.000 0.757 270 E CB 1.081 30.772 29.700 -0.015 0.000 1.183 270 E HN 0.498 nan 8.360 nan 0.000 0.418 271 I N 5.719 126.281 120.570 -0.014 0.000 2.301 271 I HA 0.263 3.309 4.170 -1.874 0.000 0.292 271 I C -2.190 173.906 176.117 -0.036 0.000 1.046 271 I CA -2.725 58.569 61.300 -0.010 0.000 1.282 271 I CB 0.276 38.279 38.000 0.005 0.000 1.409 271 I HN 0.363 nan 8.210 nan 0.000 0.484 272 P HA 0.137 nan 4.420 nan 0.000 0.265 272 P C 1.025 178.286 177.300 -0.066 0.000 1.193 272 P CA 0.652 63.712 63.100 -0.068 0.000 0.765 272 P CB 0.679 32.364 31.700 -0.026 0.000 0.823 273 G N 2.123 110.827 108.800 -0.161 0.000 2.284 273 G HA2 -0.344 2.492 3.960 -1.874 0.000 0.261 273 G HA3 -0.344 2.492 3.960 -1.874 0.000 0.261 273 G C 0.289 175.227 174.900 0.063 0.000 0.997 273 G CA 0.250 45.337 45.100 -0.023 0.000 0.621 273 G HN 0.598 nan 8.290 nan 0.000 0.534 274 M N 1.582 121.187 119.600 0.009 0.000 2.238 274 M HA 0.520 3.875 4.480 -1.874 0.000 0.347 274 M C 1.146 177.514 176.300 0.112 0.000 1.173 274 M CA 0.854 56.196 55.300 0.070 0.000 1.147 274 M CB 0.617 33.240 32.600 0.038 0.000 1.547 274 M HN 0.296 nan 8.290 nan 0.000 0.455 275 G N 1.159 110.051 108.800 0.155 0.000 2.857 275 G HA2 0.180 3.016 3.960 -1.874 0.000 0.217 275 G HA3 0.180 3.016 3.960 -1.874 0.000 0.217 275 G C -1.145 173.862 174.900 0.178 0.000 1.357 275 G CA -0.410 44.802 45.100 0.186 0.000 1.033 275 G HN 0.845 nan 8.290 nan 0.000 0.571 276 H N -0.196 118.964 119.070 0.151 0.000 2.553 276 H HA 0.624 4.055 4.556 -1.876 0.000 0.222 276 H C 0.188 175.668 175.328 0.254 0.000 1.779 276 H CA 0.579 56.725 56.048 0.164 0.000 1.241 276 H CB -0.458 29.400 29.762 0.159 0.000 1.647 276 H HN 0.665 nan 8.280 nan 0.000 0.523 277 A N 1.445 124.370 122.820 0.175 0.000 2.544 277 A HA 0.371 3.567 4.320 -1.874 0.000 0.291 277 A C -1.558 176.098 177.584 0.120 0.000 1.055 277 A CA -0.794 51.373 52.037 0.217 0.000 0.651 277 A CB 0.790 20.030 19.000 0.400 0.000 1.296 277 A HN 0.364 nan 8.150 nan 0.000 0.431 278 L N 1.503 122.816 121.223 0.150 0.000 2.892 278 L HA 0.314 3.530 4.340 -1.874 0.000 0.251 278 L C -2.316 174.720 176.870 0.277 0.000 1.339 278 L CA -1.495 53.379 54.840 0.057 0.000 0.900 278 L CB 0.886 42.775 42.059 -0.284 0.000 1.246 278 L HN 0.452 nan 8.230 nan 0.000 0.524 279 P HA 0.033 nan 4.420 nan 0.000 0.269 279 P C 0.911 178.156 177.300 -0.092 0.000 1.215 279 P CA -0.029 63.217 63.100 0.244 0.000 0.780 279 P CB 1.245 33.067 31.700 0.203 0.000 0.898 280 S N 0.554 116.083 115.700 -0.285 0.000 2.442 280 S HA -0.159 3.187 4.470 -1.874 0.000 0.236 280 S C 1.843 176.236 174.600 -0.345 0.000 1.007 280 S CA 1.345 59.071 58.200 -0.791 0.000 0.965 280 S CB -1.536 61.460 63.200 -0.339 0.000 0.773 280 S HN 0.602 nan 8.310 nan 0.000 0.504 281 S N 1.921 117.540 115.700 -0.134 0.000 2.440 281 S HA -0.101 3.245 4.470 -1.874 0.000 0.240 281 S C 1.688 176.301 174.600 0.022 0.000 1.014 281 S CA 1.036 59.221 58.200 -0.026 0.000 0.980 281 S CB -1.014 62.198 63.200 0.020 0.000 0.775 281 S HN 1.091 nan 8.310 nan 0.000 0.499 282 V N -2.503 117.438 119.914 0.045 0.000 3.578 282 V HA 0.348 3.344 4.120 -1.874 0.000 0.290 282 V C 1.693 177.917 176.094 0.215 0.000 1.376 282 V CA -0.041 62.324 62.300 0.109 0.000 1.083 282 V CB -1.390 30.489 31.823 0.094 0.000 0.911 282 V HN 0.481 nan 8.190 nan 0.000 0.433 283 H N 1.717 120.849 119.070 0.103 0.000 2.353 283 H HA -0.022 3.410 4.556 -1.874 0.000 0.300 283 H C 2.382 177.828 175.328 0.197 0.000 1.090 283 H CA 1.245 57.426 56.048 0.223 0.000 1.327 283 H CB -0.031 29.880 29.762 0.249 0.000 1.383 283 H HN 0.577 nan 8.280 nan 0.000 0.508 284 G N 1.554 110.496 108.800 0.238 0.000 2.453 284 G HA2 -0.193 2.643 3.960 -1.874 0.000 0.215 284 G HA3 -0.193 2.643 3.960 -1.874 0.000 0.215 284 G C -0.748 174.218 174.900 0.110 0.000 1.201 284 G CA 0.560 45.740 45.100 0.133 0.000 0.784 284 G HN 0.322 nan 8.290 nan 0.000 0.545 285 P HA -0.071 nan 4.420 nan 0.000 0.216 285 P C 2.081 179.436 177.300 0.092 0.000 1.153 285 P CA 0.796 63.943 63.100 0.078 0.000 0.858 285 P CB -0.128 31.612 31.700 0.066 0.000 0.789 286 L N -1.122 120.184 121.223 0.139 0.000 2.017 286 L HA -0.166 3.050 4.340 -1.874 0.000 0.208 286 L C 2.523 179.503 176.870 0.184 0.000 1.073 286 L CA 1.671 56.609 54.840 0.165 0.000 0.745 286 L CB -1.223 40.948 42.059 0.186 0.000 0.894 286 L HN -0.058 nan 8.230 nan 0.000 0.432 287 A N -0.405 122.532 122.820 0.196 0.000 1.933 287 A HA -0.266 2.930 4.320 -1.874 0.000 0.218 287 A C 2.246 179.833 177.584 0.004 0.000 1.175 287 A CA 1.892 53.950 52.037 0.035 0.000 0.628 287 A CB -0.515 18.449 19.000 -0.060 0.000 0.814 287 A HN 0.480 nan 8.150 nan 0.000 0.444 288 E N -0.602 119.615 120.200 0.028 0.000 2.051 288 E HA -0.143 3.083 4.350 -1.874 0.000 0.192 288 E C 1.894 178.502 176.600 0.015 0.000 0.991 288 E CA 1.414 57.821 56.400 0.012 0.000 0.799 288 E CB -0.150 29.562 29.700 0.021 0.000 0.748 288 E HN 0.318 nan 8.360 nan 0.000 0.449 289 V N 0.542 120.474 119.914 0.031 0.000 2.488 289 V HA -0.155 2.841 4.120 -1.874 0.000 0.246 289 V C 2.057 178.178 176.094 0.046 0.000 1.046 289 V CA 1.231 63.550 62.300 0.031 0.000 1.053 289 V CB -0.184 31.654 31.823 0.025 0.000 0.679 289 V HN 0.302 nan 8.190 nan 0.000 0.458 290 I N -0.438 120.160 120.570 0.046 0.000 2.252 290 I HA -0.235 2.811 4.170 -1.874 0.000 0.245 290 I C 2.296 178.409 176.117 -0.006 0.000 1.102 290 I CA 1.644 62.973 61.300 0.048 0.000 1.385 290 I CB -0.242 37.774 38.000 0.028 0.000 1.064 290 I HN 0.271 nan 8.210 nan 0.000 0.414 291 L N 0.374 121.568 121.223 -0.047 0.000 2.093 291 L HA -0.171 3.044 4.340 -1.874 0.000 0.208 291 L C 2.797 179.629 176.870 -0.064 0.000 1.085 291 L CA 1.237 56.022 54.840 -0.092 0.000 0.755 291 L CB -0.605 41.399 42.059 -0.092 0.000 0.904 291 L HN 0.229 nan 8.230 nan 0.000 0.435 292 A N -1.171 121.641 122.820 -0.012 0.000 1.933 292 A HA -0.276 2.920 4.320 -1.874 0.000 0.218 292 A C 2.243 179.855 177.584 0.046 0.000 1.175 292 A CA 1.684 53.726 52.037 0.010 0.000 0.628 292 A CB -0.878 18.136 19.000 0.024 0.000 0.814 292 A HN 0.537 nan 8.150 nan 0.000 0.444 293 H N 0.117 119.159 119.070 -0.046 0.000 2.299 293 H HA -0.132 3.299 4.556 -1.875 0.000 0.302 293 H C 2.409 177.707 175.328 -0.050 0.000 1.078 293 H CA 2.141 58.170 56.048 -0.031 0.000 1.323 293 H CB 0.048 29.801 29.762 -0.016 0.000 1.381 293 H HN 0.598 nan 8.280 nan 0.000 0.498 294 T N -1.069 113.329 114.554 -0.260 0.000 2.833 294 T HA -0.161 3.065 4.350 -1.874 0.000 0.269 294 T C 2.140 176.661 174.700 -0.299 0.000 1.054 294 T CA 1.206 63.006 62.100 -0.500 0.000 1.135 294 T CB -0.388 67.973 68.868 -0.845 0.000 0.869 294 T HN 0.282 nan 8.240 nan 0.000 0.466 295 R N 1.408 121.799 120.500 -0.182 0.000 2.081 295 R HA -0.104 3.111 4.340 -1.874 0.000 0.235 295 R C 2.747 179.015 176.300 -0.053 0.000 1.131 295 R CA 1.826 57.866 56.100 -0.099 0.000 0.960 295 R CB -0.482 29.777 30.300 -0.068 0.000 0.856 295 R HN 0.633 nan 8.270 nan 0.000 0.436 296 S N -0.611 115.064 115.700 -0.043 0.000 2.481 296 S HA 0.026 3.372 4.470 -1.874 0.000 0.231 296 S C 1.617 176.208 174.600 -0.015 0.000 0.996 296 S CA 0.674 58.868 58.200 -0.009 0.000 0.942 296 S CB 0.302 63.522 63.200 0.033 0.000 0.768 296 S HN 0.381 nan 8.310 nan 0.000 0.520 297 A N 0.519 123.312 122.820 -0.045 0.000 2.370 297 A HA 0.800 3.996 4.320 -1.874 0.000 0.238 297 A C 0.768 178.372 177.584 0.033 0.000 1.289 297 A CA 0.164 52.191 52.037 -0.018 0.000 0.885 297 A CB -0.563 18.402 19.000 -0.058 0.000 0.961 297 A HN 0.888 nan 8.150 nan 0.000 0.499 298 A N 0.000 122.836 122.820 0.026 0.000 2.254 298 A HA 0.000 3.196 4.320 -1.874 0.000 0.244 298 A CA 0.000 52.053 52.037 0.027 0.000 0.836 298 A CB 0.000 19.035 19.000 0.059 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486