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 3d5y_1_A DATA FIRST_RESID 2 DATA SEQUENCE VHFHPFGGVN FYEMDWSLKG DLWAHDPVIA KEGSRWYVFH TGSGIQIKTS DATA SEQUENCE EDGVHWENMG WVFPSLPDWY KQYVPEKDED HLWAPDICFY NGIYYLYYSV DATA SEQUENCE STFGKNTSVI GLATNQTLDP RDPDYEWKDM GPVIHSTASD NYNAIDPNVV DATA SEQUENCE FDQEGQPWLS FGSFWSGIQL IQLDTETMKP AAQAELLTIA SRGEEPNAIA DATA SEQUENCE APFIVCRNGY YYLFVSFDFC CRGIESTYKI AVGRSKDITG PYVDKNGVSM DATA SEQUENCE MQGGGTILDE GNDRWIGPGH CAVYFSGVSA ILVNHAYDAL KNGEPTLQIR DATA SEQUENCE PLYWDDEGWP YLSV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.980 176.094 -0.190 0.000 1.182 2 V CA 0.000 62.211 62.300 -0.148 0.000 1.235 2 V CB 0.000 31.695 31.823 -0.213 0.000 1.184 3 H N 2.600 121.625 119.070 -0.074 0.000 2.421 3 H HA -0.127 4.438 4.556 0.015 0.000 0.298 3 H C 1.408 176.790 175.328 0.090 0.000 1.087 3 H CA 2.575 58.645 56.048 0.037 0.000 1.330 3 H CB -0.308 29.493 29.762 0.065 0.000 1.388 3 H HN 0.691 nan 8.280 nan 0.000 0.526 4 F N -0.943 118.766 119.950 -0.400 0.000 2.765 4 F HA 0.342 4.879 4.527 0.016 0.000 0.302 4 F C 0.044 175.933 175.800 0.148 0.000 1.111 4 F CA -0.558 57.343 58.000 -0.164 0.000 1.359 4 F CB -0.394 38.311 39.000 -0.491 0.000 1.097 4 F HN 0.184 nan 8.300 nan 0.000 0.577 5 H N 2.539 121.531 119.070 -0.129 0.000 2.379 5 H HA 0.281 4.846 4.556 0.015 0.000 0.229 5 H C -2.631 172.769 175.328 0.120 0.000 1.423 5 H CA -2.387 53.750 56.048 0.148 0.000 1.375 5 H CB 0.510 30.514 29.762 0.404 0.000 1.592 5 H HN -0.021 nan 8.280 nan 0.000 0.507 6 P HA 0.029 nan 4.420 nan 0.000 0.280 6 P C -0.397 176.731 177.300 -0.287 0.000 1.244 6 P CA -0.088 63.022 63.100 0.017 0.000 0.784 6 P CB 1.086 32.801 31.700 0.026 0.000 0.913 7 F N 1.325 121.283 119.950 0.013 0.000 2.814 7 F HA 0.293 4.829 4.527 0.015 0.000 0.326 7 F C 1.761 177.482 175.800 -0.131 0.000 1.159 7 F CA 0.409 58.359 58.000 -0.084 0.000 1.234 7 F CB 0.170 39.188 39.000 0.029 0.000 1.016 7 F HN 0.527 nan 8.300 nan 0.000 0.510 8 G N 1.214 110.013 108.800 -0.001 0.000 2.627 8 G HA2 -0.364 3.605 3.960 0.015 0.000 0.312 8 G HA3 -0.364 3.605 3.960 0.015 0.000 0.312 8 G C 1.419 176.312 174.900 -0.013 0.000 1.299 8 G CA 0.297 45.389 45.100 -0.012 0.000 0.989 8 G HN 0.560 nan 8.290 nan 0.000 0.547 9 G N -0.607 108.181 108.800 -0.020 0.000 2.424 9 G HA2 0.306 4.275 3.960 0.015 0.000 0.214 9 G HA3 0.306 4.275 3.960 0.015 0.000 0.214 9 G C 1.271 176.123 174.900 -0.080 0.000 1.202 9 G CA 1.686 46.767 45.100 -0.031 0.000 0.793 9 G HN 1.902 nan 8.290 nan 0.000 0.534 10 V N 1.383 121.260 119.914 -0.061 0.000 3.129 10 V HA -0.179 3.950 4.120 0.015 0.000 0.240 10 V C -0.070 175.893 176.094 -0.218 0.000 1.932 10 V CA 0.665 62.924 62.300 -0.068 0.000 1.750 10 V CB 0.197 32.047 31.823 0.045 0.000 0.873 10 V HN 0.551 nan 8.190 nan 0.000 0.471 11 N N 6.715 125.351 118.700 -0.106 0.000 2.678 11 N HA 0.257 5.007 4.740 0.015 0.000 0.231 11 N C 0.375 175.912 175.510 0.045 0.000 1.038 11 N CA -0.395 52.591 53.050 -0.107 0.000 0.932 11 N CB 0.381 38.868 38.487 0.001 0.000 1.176 11 N HN 0.547 nan 8.380 nan 0.000 0.511 12 F N 1.826 121.825 119.950 0.083 0.000 2.236 12 F HA -0.158 4.378 4.527 0.015 0.000 0.302 12 F C 1.236 177.269 175.800 0.388 0.000 1.073 12 F CA 0.819 58.994 58.000 0.291 0.000 1.336 12 F CB -0.546 38.544 39.000 0.148 0.000 1.040 12 F HN 0.541 nan 8.300 nan 0.000 0.507 13 Y N -0.117 120.390 120.300 0.346 0.000 2.561 13 Y HA -0.020 4.539 4.550 0.015 0.000 0.291 13 Y C 1.945 177.994 175.900 0.248 0.000 1.141 13 Y CA 0.051 58.325 58.100 0.290 0.000 1.303 13 Y CB -1.095 37.527 38.460 0.270 0.000 1.015 13 Y HN 0.266 nan 8.280 nan 0.000 0.547 14 E N -0.763 119.631 120.200 0.323 0.000 2.400 14 E HA 0.069 4.428 4.350 0.015 0.000 0.195 14 E C 0.390 177.040 176.600 0.084 0.000 1.012 14 E CA -0.024 56.486 56.400 0.183 0.000 0.875 14 E CB 0.179 29.955 29.700 0.125 0.000 0.859 14 E HN 0.305 nan 8.360 nan 0.000 0.498 15 M N 1.379 120.998 119.600 0.031 0.000 2.240 15 M HA 0.035 4.524 4.480 0.015 0.000 0.333 15 M C 0.010 176.082 176.300 -0.379 0.000 1.110 15 M CA -0.103 55.022 55.300 -0.291 0.000 1.173 15 M CB 0.507 32.679 32.600 -0.713 0.000 1.458 15 M HN -0.206 nan 8.290 nan 0.000 0.458 16 D N 1.514 121.668 120.400 -0.410 0.000 2.441 16 D HA 0.122 4.771 4.640 0.015 0.000 0.221 16 D C -0.770 175.342 176.300 -0.313 0.000 1.156 16 D CA -0.019 53.830 54.000 -0.252 0.000 0.896 16 D CB 0.155 40.866 40.800 -0.150 0.000 1.028 16 D HN 0.425 nan 8.370 nan 0.000 0.509 17 W N 2.766 124.049 121.300 -0.029 0.000 3.387 17 W HA 0.177 4.847 4.660 0.016 0.000 0.403 17 W C 0.804 177.283 176.519 -0.067 0.000 1.073 17 W CA -0.619 56.689 57.345 -0.063 0.000 1.866 17 W CB 0.338 29.757 29.460 -0.068 0.000 0.981 17 W HN 0.254 nan 8.180 nan 0.000 0.802 18 S N 1.944 117.694 115.700 0.082 0.000 2.485 18 S HA 0.304 4.783 4.470 0.015 0.000 0.312 18 S C 0.339 174.935 174.600 -0.007 0.000 1.102 18 S CA -0.515 57.711 58.200 0.044 0.000 1.066 18 S CB -0.373 62.838 63.200 0.018 0.000 1.102 18 S HN 0.084 nan 8.310 nan 0.000 0.519 19 L N 4.542 125.786 121.223 0.036 0.000 2.464 19 L HA 0.449 4.798 4.340 0.015 0.000 0.264 19 L C 0.446 177.303 176.870 -0.022 0.000 1.199 19 L CA -0.130 54.731 54.840 0.035 0.000 0.818 19 L CB 0.450 42.573 42.059 0.106 0.000 1.102 19 L HN 0.465 nan 8.230 nan 0.000 0.473 20 K N 0.051 120.417 120.400 -0.057 0.000 2.512 20 K HA 0.731 5.060 4.320 0.015 0.000 0.263 20 K C -0.161 176.484 176.600 0.074 0.000 0.966 20 K CA -0.246 56.009 56.287 -0.053 0.000 0.851 20 K CB 2.281 34.640 32.500 -0.236 0.000 1.395 20 K HN 0.801 nan 8.250 nan 0.000 0.440 21 G N 1.069 109.931 108.800 0.105 0.000 2.464 21 G HA2 -0.181 3.788 3.960 0.015 0.000 0.216 21 G HA3 -0.181 3.788 3.960 0.015 0.000 0.216 21 G C -1.504 173.490 174.900 0.157 0.000 1.186 21 G CA -0.666 44.520 45.100 0.144 0.000 1.010 21 G HN 0.567 nan 8.290 nan 0.000 0.585 22 D N 1.854 122.371 120.400 0.194 0.000 2.422 22 D HA 0.468 5.118 4.640 0.015 0.000 0.227 22 D C 1.122 177.530 176.300 0.180 0.000 1.190 22 D CA 0.033 54.144 54.000 0.185 0.000 0.905 22 D CB 0.690 41.604 40.800 0.190 0.000 1.034 22 D HN 0.378 nan 8.370 nan 0.000 0.507 23 L N 1.009 122.315 121.223 0.138 0.000 2.857 23 L HA 0.255 4.604 4.340 0.015 0.000 0.249 23 L C 0.627 177.506 176.870 0.015 0.000 1.172 23 L CA -0.628 54.234 54.840 0.036 0.000 0.980 23 L CB 0.240 42.312 42.059 0.022 0.000 1.299 23 L HN 0.335 nan 8.230 nan 0.000 0.535 24 W N 2.363 123.621 121.300 -0.070 0.000 2.322 24 W HA 0.377 5.046 4.660 0.014 0.000 0.328 24 W C 0.137 176.467 176.519 -0.316 0.000 1.395 24 W CA 0.229 57.504 57.345 -0.116 0.000 1.267 24 W CB 0.460 29.901 29.460 -0.033 0.000 1.259 24 W HN 0.060 nan 8.180 nan 0.000 0.560 25 A N 5.558 127.958 122.820 -0.699 0.000 2.594 25 A HA 0.401 4.730 4.320 0.015 0.000 0.296 25 A C -1.985 175.055 177.584 -0.907 0.000 1.061 25 A CA -0.667 50.842 52.037 -0.880 0.000 0.689 25 A CB 1.493 20.109 19.000 -0.640 0.000 1.280 25 A HN 0.710 nan 8.150 nan 0.000 0.406 26 H N 1.710 120.367 119.070 -0.687 0.000 2.877 26 H HA 0.361 4.926 4.556 0.015 0.000 0.347 26 H C -1.095 174.162 175.328 -0.119 0.000 1.042 26 H CA 0.268 55.940 56.048 -0.626 0.000 1.276 26 H CB 1.354 30.751 29.762 -0.608 0.000 1.681 26 H HN 0.892 nan 8.280 nan 0.000 0.521 27 D N 3.008 123.406 120.400 -0.003 0.000 2.718 27 D HA -0.111 4.538 4.640 0.015 0.000 0.242 27 D C -2.586 173.727 176.300 0.021 0.000 1.123 27 D CA 0.049 53.946 54.000 -0.173 0.000 0.690 27 D CB -0.866 39.641 40.800 -0.488 0.000 1.059 27 D HN 0.408 nan 8.370 nan 0.000 0.429 28 P HA 0.349 nan 4.420 nan 0.000 0.281 28 P C 0.110 177.532 177.300 0.203 0.000 1.249 28 P CA -0.439 62.742 63.100 0.136 0.000 0.810 28 P CB 1.855 33.539 31.700 -0.026 0.000 1.008 29 V N -0.088 120.016 119.914 0.318 0.000 3.102 29 V HA 0.701 4.830 4.120 0.015 0.000 0.312 29 V C -0.423 175.922 176.094 0.417 0.000 1.135 29 V CA -1.111 61.450 62.300 0.436 0.000 1.022 29 V CB 2.118 34.277 31.823 0.561 0.000 1.056 29 V HN 0.354 nan 8.190 nan 0.000 0.436 30 I N 1.300 122.099 120.570 0.383 0.000 2.647 30 I HA 0.890 5.069 4.170 0.015 0.000 0.295 30 I C -0.018 176.219 176.117 0.199 0.000 1.078 30 I CA -0.782 60.688 61.300 0.284 0.000 1.048 30 I CB 2.146 40.287 38.000 0.235 0.000 1.239 30 I HN 1.064 nan 8.210 nan 0.000 0.421 31 A N 4.972 128.009 122.820 0.363 0.000 2.515 31 A HA 0.802 5.131 4.320 0.015 0.000 0.296 31 A C -1.258 176.379 177.584 0.088 0.000 1.094 31 A CA -0.688 51.444 52.037 0.159 0.000 0.718 31 A CB 2.223 21.417 19.000 0.323 0.000 1.307 31 A HN 0.688 nan 8.150 nan 0.000 0.408 32 K N 0.856 121.034 120.400 -0.369 0.000 2.397 32 K HA 0.524 4.853 4.320 0.015 0.000 0.253 32 K C -1.324 175.109 176.600 -0.280 0.000 0.932 32 K CA -0.212 55.823 56.287 -0.419 0.000 0.795 32 K CB 1.558 33.489 32.500 -0.949 0.000 1.159 32 K HN 0.760 nan 8.250 nan 0.000 0.424 33 E N 3.654 123.797 120.200 -0.095 0.000 2.255 33 E HA 0.346 4.705 4.350 0.015 0.000 0.256 33 E C 0.055 176.623 176.600 -0.052 0.000 0.887 33 E CA -0.113 56.235 56.400 -0.087 0.000 0.782 33 E CB 1.106 30.761 29.700 -0.075 0.000 1.214 33 E HN 0.903 nan 8.360 nan 0.000 0.417 34 G N 3.198 111.946 108.800 -0.087 0.000 2.574 34 G HA2 -0.400 3.569 3.960 0.015 0.000 0.286 34 G HA3 -0.400 3.569 3.960 0.015 0.000 0.286 34 G C 0.801 175.657 174.900 -0.073 0.000 1.212 34 G CA 0.512 45.578 45.100 -0.056 0.000 0.979 34 G HN 0.957 nan 8.290 nan 0.000 0.557 35 S N 0.324 116.007 115.700 -0.028 0.000 2.603 35 S HA 0.266 4.746 4.470 0.015 0.000 0.220 35 S C 0.985 175.604 174.600 0.032 0.000 0.967 35 S CA 1.008 59.209 58.200 0.002 0.000 0.920 35 S CB 0.047 63.255 63.200 0.014 0.000 0.773 35 S HN 0.782 nan 8.310 nan 0.000 0.529 36 R N 0.301 120.797 120.500 -0.007 0.000 2.407 36 R HA 0.519 4.869 4.340 0.015 0.000 0.303 36 R C -1.537 174.720 176.300 -0.071 0.000 0.981 36 R CA -0.684 55.392 56.100 -0.041 0.000 0.905 36 R CB 0.728 30.957 30.300 -0.119 0.000 1.099 36 R HN 0.288 nan 8.270 nan 0.000 0.459 37 W N 1.661 122.778 121.300 -0.304 0.000 2.570 37 W HA 0.428 5.096 4.660 0.015 0.000 0.337 37 W C -0.554 175.797 176.519 -0.280 0.000 1.067 37 W CA -0.423 56.868 57.345 -0.089 0.000 1.229 37 W CB 0.608 30.083 29.460 0.025 0.000 1.355 37 W HN 0.418 nan 8.180 nan 0.000 0.555 38 Y N 0.521 121.136 120.300 0.526 0.000 2.457 38 Y HA 0.589 5.148 4.550 0.015 0.000 0.343 38 Y C -0.400 175.662 175.900 0.270 0.000 0.994 38 Y CA -1.400 56.893 58.100 0.322 0.000 1.031 38 Y CB 1.738 40.228 38.460 0.050 0.000 1.246 38 Y HN -0.017 nan 8.280 nan 0.000 0.449 39 V N 4.161 124.181 119.914 0.177 0.000 2.459 39 V HA 0.451 4.580 4.120 0.015 0.000 0.295 39 V C -0.869 175.117 176.094 -0.179 0.000 1.029 39 V CA -0.960 61.331 62.300 -0.015 0.000 0.874 39 V CB 1.179 32.839 31.823 -0.273 0.000 0.985 39 V HN 0.525 nan 8.190 nan 0.000 0.438 40 F N 4.234 124.325 119.950 0.235 0.000 2.480 40 F HA 0.769 5.306 4.527 0.016 0.000 0.329 40 F C 0.262 176.193 175.800 0.218 0.000 1.091 40 F CA -0.392 57.712 58.000 0.174 0.000 0.972 40 F CB 1.565 40.661 39.000 0.159 0.000 1.150 40 F HN 0.801 nan 8.300 nan 0.000 0.467 41 H N -2.311 116.934 119.070 0.291 0.000 2.960 41 H HA 0.493 5.058 4.556 0.015 0.000 0.323 41 H C -1.068 174.413 175.328 0.255 0.000 1.326 41 H CA -1.280 54.909 56.048 0.235 0.000 1.124 41 H CB 0.339 30.199 29.762 0.163 0.000 1.853 41 H HN 0.385 nan 8.280 nan 0.000 0.536 42 T N 0.860 115.685 114.554 0.451 0.000 2.928 42 T HA 0.491 4.850 4.350 0.015 0.000 0.305 42 T C 0.590 175.515 174.700 0.375 0.000 1.035 42 T CA 1.180 63.521 62.100 0.401 0.000 1.145 42 T CB 0.074 69.175 68.868 0.388 0.000 0.963 42 T HN 1.030 nan 8.240 nan 0.000 0.545 43 G N 1.423 110.316 108.800 0.154 0.000 2.341 43 G HA2 0.300 4.269 3.960 0.015 0.000 0.293 43 G HA3 0.300 4.269 3.960 0.015 0.000 0.293 43 G C -0.879 173.736 174.900 -0.476 0.000 1.298 43 G CA -1.066 43.915 45.100 -0.200 0.000 0.868 43 G HN 0.594 nan 8.290 nan 0.000 0.540 44 S N 0.165 115.368 115.700 -0.829 0.000 2.546 44 S HA 0.397 4.876 4.470 0.015 0.000 0.290 44 S C 1.555 175.922 174.600 -0.388 0.000 1.262 44 S CA 1.697 59.520 58.200 -0.629 0.000 1.083 44 S CB 0.561 63.371 63.200 -0.650 0.000 0.859 44 S HN 2.477 nan 8.310 nan 0.000 0.495 45 G N 3.485 112.162 108.800 -0.205 0.000 2.187 45 G HA2 -0.310 3.659 3.960 0.015 0.000 0.261 45 G HA3 -0.310 3.659 3.960 0.015 0.000 0.261 45 G C 0.266 175.227 174.900 0.101 0.000 1.000 45 G CA 0.016 45.116 45.100 0.000 0.000 0.718 45 G HN 1.036 nan 8.290 nan 0.000 0.519 46 I N -1.749 118.832 120.570 0.018 0.000 8.311 46 I HA -0.192 3.987 4.170 0.015 0.000 0.126 46 I C 0.256 176.394 176.117 0.036 0.000 1.853 46 I CA 0.321 61.637 61.300 0.027 0.000 2.041 46 I CB -0.516 37.482 38.000 -0.003 0.000 3.804 46 I HN 0.284 nan 8.210 nan 0.000 0.170 47 Q N 6.378 126.115 119.800 -0.105 0.000 2.299 47 Q HA 0.674 5.023 4.340 0.015 0.000 0.246 47 Q C -0.179 175.724 176.000 -0.161 0.000 0.935 47 Q CA -0.259 55.445 55.803 -0.166 0.000 0.887 47 Q CB 2.047 30.500 28.738 -0.475 0.000 1.223 47 Q HN 0.512 nan 8.270 nan 0.000 0.439 48 I N 1.317 121.872 120.570 -0.025 0.000 2.509 48 I HA 0.422 4.601 4.170 0.015 0.000 0.293 48 I C -0.181 175.960 176.117 0.039 0.000 1.020 48 I CA -0.748 60.505 61.300 -0.078 0.000 1.088 48 I CB 1.817 39.791 38.000 -0.043 0.000 1.267 48 I HN 0.245 nan 8.210 nan 0.000 0.430 49 K N 2.656 123.098 120.400 0.070 0.000 2.340 49 K HA 0.759 5.088 4.320 0.015 0.000 0.244 49 K C -0.803 175.972 176.600 0.292 0.000 0.973 49 K CA -0.832 55.589 56.287 0.223 0.000 0.828 49 K CB 2.608 35.293 32.500 0.307 0.000 1.226 49 K HN 0.538 nan 8.250 nan 0.000 0.437 50 T N -0.518 114.192 114.554 0.261 0.000 2.901 50 T HA 0.549 4.909 4.350 0.015 0.000 0.293 50 T C -1.610 173.000 174.700 -0.150 0.000 1.084 50 T CA -0.516 61.588 62.100 0.006 0.000 1.008 50 T CB 1.643 70.376 68.868 -0.225 0.000 1.170 50 T HN 0.479 nan 8.240 nan 0.000 0.509 51 S N 0.853 116.267 115.700 -0.477 0.000 2.533 51 S HA 0.409 4.888 4.470 0.015 0.000 0.271 51 S C 0.118 174.480 174.600 -0.397 0.000 1.143 51 S CA -0.540 57.234 58.200 -0.710 0.000 0.891 51 S CB 1.745 63.883 63.200 -1.770 0.000 1.105 51 S HN 0.695 nan 8.310 nan 0.000 0.468 52 E N 1.771 121.783 120.200 -0.313 0.000 2.216 52 E HA -0.005 4.355 4.350 0.015 0.000 0.192 52 E C 0.572 177.105 176.600 -0.112 0.000 0.988 52 E CA 1.230 57.544 56.400 -0.143 0.000 0.834 52 E CB 0.029 29.639 29.700 -0.150 0.000 0.772 52 E HN 0.810 nan 8.360 nan 0.000 0.479 53 D N -2.675 117.463 120.400 -0.436 0.000 2.525 53 D HA 0.163 4.812 4.640 0.015 0.000 0.231 53 D C 1.234 176.825 176.300 -1.181 0.000 1.216 53 D CA 0.576 54.282 54.000 -0.489 0.000 0.813 53 D CB 0.294 40.917 40.800 -0.296 0.000 1.108 53 D HN 0.097 nan 8.370 nan 0.000 0.524 54 G N -0.101 107.639 108.800 -1.767 0.000 2.176 54 G HA2 -0.312 3.657 3.960 0.015 0.000 0.253 54 G HA3 -0.312 3.657 3.960 0.015 0.000 0.253 54 G C 0.864 175.434 174.900 -0.551 0.000 0.979 54 G CA 0.501 44.644 45.100 -1.594 0.000 0.641 54 G HN 0.378 nan 8.290 nan 0.000 0.530 55 V N 0.165 119.690 119.914 -0.649 0.000 3.090 55 V HA 0.262 4.391 4.120 0.015 0.000 0.237 55 V C 0.888 176.757 176.094 -0.374 0.000 1.209 55 V CA 0.637 62.755 62.300 -0.305 0.000 1.209 55 V CB 0.085 31.692 31.823 -0.361 0.000 0.971 55 V HN 0.492 nan 8.190 nan 0.000 0.477 56 H N -0.655 118.130 119.070 -0.475 0.000 2.640 56 H HA 0.223 4.788 4.556 0.015 0.000 0.297 56 H C -1.336 173.697 175.328 -0.491 0.000 1.073 56 H CA -0.398 55.461 56.048 -0.315 0.000 1.305 56 H CB 0.422 30.043 29.762 -0.236 0.000 1.404 56 H HN 0.330 nan 8.280 nan 0.000 0.459 57 W N 2.147 123.462 121.300 0.025 0.000 2.606 57 W HA 0.310 4.980 4.660 0.016 0.000 0.332 57 W C 0.070 176.608 176.519 0.032 0.000 1.052 57 W CA -0.581 56.772 57.345 0.013 0.000 1.223 57 W CB 1.495 30.961 29.460 0.010 0.000 1.383 57 W HN 0.404 nan 8.180 nan 0.000 0.524 58 E N 1.980 122.335 120.200 0.258 0.000 2.292 58 E HA 0.225 4.584 4.350 0.015 0.000 0.272 58 E C -0.731 175.978 176.600 0.183 0.000 0.881 58 E CA -1.097 55.404 56.400 0.169 0.000 0.754 58 E CB 1.349 31.091 29.700 0.070 0.000 1.201 58 E HN 0.320 nan 8.360 nan 0.000 0.425 59 N N 1.849 120.645 118.700 0.161 0.000 2.458 59 N HA 0.037 4.786 4.740 0.015 0.000 0.258 59 N C 0.130 175.700 175.510 0.099 0.000 1.219 59 N CA 0.520 53.663 53.050 0.154 0.000 0.902 59 N CB 0.465 39.041 38.487 0.150 0.000 1.076 59 N HN 0.454 nan 8.380 nan 0.000 0.455 60 M N 1.700 121.351 119.600 0.085 0.000 3.404 60 M HA 0.196 4.685 4.480 0.015 0.000 0.398 60 M C 0.234 176.522 176.300 -0.020 0.000 1.599 60 M CA -0.133 55.185 55.300 0.029 0.000 0.696 60 M CB -0.343 32.291 32.600 0.057 0.000 1.427 60 M HN 0.748 nan 8.290 nan 0.000 0.502 61 G N 1.687 110.445 108.800 -0.071 0.000 2.593 61 G HA2 -0.267 3.702 3.960 0.015 0.000 0.237 61 G HA3 -0.267 3.702 3.960 0.015 0.000 0.237 61 G C -1.341 173.561 174.900 0.002 0.000 1.312 61 G CA -0.002 44.909 45.100 -0.314 0.000 0.896 61 G HN 0.776 nan 8.290 nan 0.000 0.574 62 W N -3.356 117.968 121.300 0.040 0.000 3.042 62 W HA 0.725 5.395 4.660 0.016 0.000 0.342 62 W C 0.441 176.944 176.519 -0.027 0.000 1.240 62 W CA -0.399 56.940 57.345 -0.009 0.000 1.166 62 W CB 0.514 29.955 29.460 -0.032 0.000 1.469 62 W HN 0.560 nan 8.180 nan 0.000 0.579 63 V N 0.466 120.429 119.914 0.082 0.000 2.379 63 V HA 0.028 4.158 4.120 0.015 0.000 0.243 63 V C -0.037 175.892 176.094 -0.275 0.000 1.035 63 V CA 0.972 63.049 62.300 -0.372 0.000 1.035 63 V CB -0.601 30.686 31.823 -0.894 0.000 0.673 63 V HN 0.361 nan 8.190 nan 0.000 0.457 64 F N 1.199 121.204 119.950 0.091 0.000 2.375 64 F HA 0.427 4.964 4.527 0.018 0.000 0.361 64 F C -1.332 174.618 175.800 0.250 0.000 1.117 64 F CA -2.271 55.787 58.000 0.098 0.000 1.037 64 F CB 1.205 40.184 39.000 -0.035 0.000 1.192 64 F HN 0.008 nan 8.300 nan 0.000 0.452 65 P HA -0.039 nan 4.420 nan 0.000 0.220 65 P C -0.171 177.266 177.300 0.229 0.000 1.152 65 P CA 0.741 64.125 63.100 0.473 0.000 0.812 65 P CB 0.334 32.253 31.700 0.365 0.000 0.792 66 S N -0.121 115.683 115.700 0.173 0.000 2.532 66 S HA 0.534 5.013 4.470 0.015 0.000 0.299 66 S C -0.281 174.300 174.600 -0.031 0.000 1.105 66 S CA -0.970 57.263 58.200 0.055 0.000 1.018 66 S CB 1.351 64.577 63.200 0.043 0.000 1.021 66 S HN -0.112 nan 8.310 nan 0.000 0.483 67 L N 2.450 123.573 121.223 -0.167 0.000 2.349 67 L HA 0.402 4.751 4.340 0.015 0.000 0.275 67 L C -2.214 174.263 176.870 -0.654 0.000 1.115 67 L CA -2.010 52.554 54.840 -0.460 0.000 0.820 67 L CB 0.102 41.933 42.059 -0.379 0.000 1.135 67 L HN 0.406 nan 8.230 nan 0.000 0.445 68 P HA -0.054 nan 4.420 nan 0.000 0.261 68 P C 0.072 176.829 177.300 -0.904 0.000 1.173 68 P CA 0.089 62.631 63.100 -0.930 0.000 0.760 68 P CB 0.514 31.396 31.700 -1.363 0.000 0.783 69 D N 2.217 122.372 120.400 -0.407 0.000 2.182 69 D HA -0.154 4.495 4.640 0.015 0.000 0.201 69 D C 1.718 177.936 176.300 -0.137 0.000 0.986 69 D CA 1.055 54.922 54.000 -0.221 0.000 0.847 69 D CB -0.336 40.427 40.800 -0.062 0.000 0.942 69 D HN 0.636 nan 8.370 nan 0.000 0.467 70 W N 0.350 121.611 121.300 -0.064 0.000 2.468 70 W HA -0.170 4.496 4.660 0.010 0.000 0.262 70 W C 1.008 177.688 176.519 0.268 0.000 1.241 70 W CA 0.064 57.464 57.345 0.092 0.000 1.232 70 W CB -1.129 28.415 29.460 0.140 0.000 1.124 70 W HN -0.037 nan 8.180 nan 0.000 0.597 71 Y N 2.310 122.363 120.300 -0.412 0.000 2.256 71 Y HA -0.171 4.388 4.550 0.015 0.000 0.288 71 Y C 2.370 178.270 175.900 -0.001 0.000 1.155 71 Y CA 1.126 59.034 58.100 -0.321 0.000 1.203 71 Y CB -1.217 36.950 38.460 -0.489 0.000 0.980 71 Y HN 0.086 nan 8.280 nan 0.000 0.530 72 K N -0.407 120.074 120.400 0.136 0.000 2.365 72 K HA -0.159 4.170 4.320 0.015 0.000 0.199 72 K C 1.948 178.586 176.600 0.062 0.000 1.045 72 K CA 0.738 57.071 56.287 0.077 0.000 0.962 72 K CB -0.053 32.460 32.500 0.022 0.000 0.759 72 K HN 0.120 nan 8.250 nan 0.000 0.469 73 Q N -0.216 119.632 119.800 0.080 0.000 2.291 73 Q HA -0.113 4.236 4.340 0.015 0.000 0.205 73 Q C 0.729 176.565 176.000 -0.273 0.000 0.970 73 Q CA 1.657 57.390 55.803 -0.116 0.000 0.876 73 Q CB 0.097 28.724 28.738 -0.187 0.000 0.935 73 Q HN 0.435 nan 8.270 nan 0.000 0.455 74 Y N -2.730 117.610 120.300 0.065 0.000 2.558 74 Y HA 0.278 4.835 4.550 0.012 0.000 0.273 74 Y C 0.345 176.251 175.900 0.010 0.000 1.100 74 Y CA -0.100 58.018 58.100 0.029 0.000 1.276 74 Y CB 1.330 39.827 38.460 0.062 0.000 1.196 74 Y HN -0.218 nan 8.280 nan 0.000 0.527 75 V N 2.374 122.381 119.914 0.155 0.000 2.464 75 V HA 0.189 4.318 4.120 0.015 0.000 0.255 75 V C -2.000 174.117 176.094 0.038 0.000 0.946 75 V CA -1.030 61.305 62.300 0.059 0.000 0.988 75 V CB 0.842 32.660 31.823 -0.008 0.000 1.210 75 V HN 0.040 nan 8.190 nan 0.000 0.523 76 P HA -0.073 nan 4.420 nan 0.000 0.222 76 P C 0.989 178.298 177.300 0.015 0.000 1.147 76 P CA 1.045 64.156 63.100 0.019 0.000 0.790 76 P CB 0.667 32.371 31.700 0.008 0.000 0.780 77 E N 0.098 120.309 120.200 0.017 0.000 2.427 77 E HA -0.010 4.349 4.350 0.015 0.000 0.196 77 E C 0.883 177.496 176.600 0.022 0.000 1.028 77 E CA 0.277 56.689 56.400 0.020 0.000 0.864 77 E CB -0.585 29.131 29.700 0.027 0.000 0.813 77 E HN 0.343 nan 8.360 nan 0.000 0.514 78 K N 1.913 122.322 120.400 0.014 0.000 2.401 78 K HA -0.029 4.300 4.320 0.015 0.000 0.278 78 K C -0.231 176.379 176.600 0.016 0.000 1.018 78 K CA 0.423 56.717 56.287 0.012 0.000 0.981 78 K CB 0.399 32.889 32.500 -0.017 0.000 0.933 78 K HN -0.126 nan 8.250 nan 0.000 0.477 79 D N 2.512 122.926 120.400 0.023 0.000 2.712 79 D HA 0.089 4.738 4.640 0.015 0.000 0.300 79 D C -1.007 175.302 176.300 0.016 0.000 1.521 79 D CA -0.415 53.594 54.000 0.016 0.000 0.790 79 D CB 0.184 40.993 40.800 0.015 0.000 1.155 79 D HN 0.533 nan 8.370 nan 0.000 0.456 80 E N -0.498 119.719 120.200 0.029 0.000 2.458 80 E HA 0.413 4.772 4.350 0.015 0.000 0.278 80 E C -0.536 176.109 176.600 0.075 0.000 1.004 80 E CA -0.802 55.624 56.400 0.043 0.000 0.823 80 E CB 0.251 29.968 29.700 0.028 0.000 1.396 80 E HN -0.148 nan 8.360 nan 0.000 0.463 81 D N -1.388 119.083 120.400 0.117 0.000 2.424 81 D HA 0.104 4.753 4.640 0.015 0.000 0.220 81 D C -0.577 175.791 176.300 0.113 0.000 1.150 81 D CA -0.236 53.806 54.000 0.070 0.000 0.831 81 D CB -0.389 40.394 40.800 -0.028 0.000 0.981 81 D HN 0.326 nan 8.370 nan 0.000 0.500 82 H N 0.381 119.477 119.070 0.044 0.000 2.767 82 H HA 0.422 4.987 4.556 0.015 0.000 0.316 82 H C -0.049 175.390 175.328 0.185 0.000 1.059 82 H CA -0.085 56.048 56.048 0.141 0.000 1.461 82 H CB 0.825 30.732 29.762 0.243 0.000 1.475 82 H HN 0.050 nan 8.280 nan 0.000 0.531 83 L N 3.560 124.923 121.223 0.232 0.000 2.334 83 L HA 0.365 4.714 4.340 0.015 0.000 0.276 83 L C -0.759 176.390 176.870 0.465 0.000 1.014 83 L CA -0.885 54.060 54.840 0.176 0.000 0.815 83 L CB 1.261 43.336 42.059 0.027 0.000 1.268 83 L HN 0.471 nan 8.230 nan 0.000 0.428 84 W N 0.960 122.385 121.300 0.208 0.000 2.689 84 W HA 0.593 5.262 4.660 0.015 0.000 0.340 84 W C 0.363 177.043 176.519 0.268 0.000 1.060 84 W CA -1.657 55.833 57.345 0.241 0.000 1.218 84 W CB 1.104 30.719 29.460 0.258 0.000 1.410 84 W HN 0.691 nan 8.180 nan 0.000 0.528 85 A N 2.236 125.336 122.820 0.466 0.000 2.578 85 A HA -0.146 4.183 4.320 0.015 0.000 0.298 85 A C -2.163 175.662 177.584 0.402 0.000 1.472 85 A CA -0.090 52.151 52.037 0.340 0.000 0.734 85 A CB -2.089 17.188 19.000 0.462 0.000 1.091 85 A HN 0.261 nan 8.150 nan 0.000 0.426 86 P HA 0.444 nan 4.420 nan 0.000 0.272 86 P C -0.386 177.160 177.300 0.410 0.000 1.230 86 P CA 0.287 63.620 63.100 0.388 0.000 0.788 86 P CB 0.953 32.845 31.700 0.320 0.000 0.949 87 D N 0.728 121.377 120.400 0.416 0.000 2.896 87 D HA 0.514 5.163 4.640 0.015 0.000 0.241 87 D C -1.556 175.022 176.300 0.464 0.000 1.188 87 D CA -0.558 53.721 54.000 0.465 0.000 0.879 87 D CB 1.005 42.066 40.800 0.434 0.000 1.553 87 D HN 0.088 nan 8.370 nan 0.000 0.515 88 I N 4.131 125.003 120.570 0.503 0.000 2.474 88 I HA 0.642 4.821 4.170 0.015 0.000 0.294 88 I C -0.926 175.629 176.117 0.729 0.000 1.005 88 I CA -0.524 61.077 61.300 0.502 0.000 1.113 88 I CB 0.923 39.140 38.000 0.362 0.000 1.289 88 I HN 0.749 nan 8.210 nan 0.000 0.436 89 C N 4.335 124.086 119.300 0.752 0.000 3.291 89 C HA 0.749 5.218 4.460 0.015 0.000 0.316 89 C C -1.249 174.197 174.990 0.759 0.000 1.391 89 C CA -1.079 58.435 59.018 0.827 0.000 1.394 89 C CB 1.205 29.395 27.740 0.752 0.000 1.744 89 C HN 0.770 nan 8.230 nan 0.000 0.461 90 F N 2.257 122.468 119.950 0.435 0.000 2.539 90 F HA 0.742 5.278 4.527 0.015 0.000 0.328 90 F C -1.387 174.589 175.800 0.293 0.000 1.148 90 F CA -0.851 57.230 58.000 0.135 0.000 0.940 90 F CB 1.314 40.255 39.000 -0.098 0.000 1.194 90 F HN 0.891 nan 8.300 nan 0.000 0.438 91 Y N 6.055 126.199 120.300 -0.259 0.000 2.482 91 Y HA 0.277 4.836 4.550 0.016 0.000 0.334 91 Y C 0.017 175.788 175.900 -0.215 0.000 1.091 91 Y CA -1.418 56.560 58.100 -0.204 0.000 1.027 91 Y CB 1.128 39.618 38.460 0.051 0.000 1.306 91 Y HN 0.673 nan 8.280 nan 0.000 0.446 92 N N 3.736 122.014 118.700 -0.702 0.000 2.721 92 N HA -0.203 4.546 4.740 0.015 0.000 0.249 92 N C 0.919 176.196 175.510 -0.387 0.000 1.072 92 N CA 2.001 54.726 53.050 -0.542 0.000 0.710 92 N CB -1.138 37.061 38.487 -0.481 0.000 0.993 92 N HN 1.595 nan 8.380 nan 0.000 0.547 93 G N -1.384 107.051 108.800 -0.609 0.000 2.179 93 G HA2 -0.313 3.656 3.960 0.015 0.000 0.260 93 G HA3 -0.313 3.656 3.960 0.015 0.000 0.260 93 G C 0.126 174.915 174.900 -0.185 0.000 0.977 93 G CA 0.543 45.431 45.100 -0.352 0.000 0.641 93 G HN 0.500 nan 8.290 nan 0.000 0.533 94 I N -0.046 120.346 120.570 -0.298 0.000 2.530 94 I HA 0.489 4.669 4.170 0.015 0.000 0.297 94 I C -0.273 175.701 176.117 -0.238 0.000 1.011 94 I CA -1.375 59.783 61.300 -0.236 0.000 1.107 94 I CB 1.538 39.306 38.000 -0.386 0.000 1.285 94 I HN -0.002 nan 8.210 nan 0.000 0.436 95 Y N 4.616 124.913 120.300 -0.006 0.000 2.350 95 Y HA 0.316 4.875 4.550 0.015 0.000 0.340 95 Y C -0.713 175.161 175.900 -0.043 0.000 1.006 95 Y CA -0.163 58.024 58.100 0.145 0.000 1.166 95 Y CB 0.586 39.106 38.460 0.101 0.000 1.168 95 Y HN 0.306 nan 8.280 nan 0.000 0.502 96 Y N 4.239 124.783 120.300 0.407 0.000 2.342 96 Y HA 0.413 4.972 4.550 0.015 0.000 0.338 96 Y C -0.644 175.423 175.900 0.279 0.000 0.965 96 Y CA -0.852 57.413 58.100 0.276 0.000 1.159 96 Y CB 1.137 39.777 38.460 0.301 0.000 1.157 96 Y HN 0.442 nan 8.280 nan 0.000 0.486 97 L N 5.482 126.855 121.223 0.251 0.000 2.318 97 L HA 0.503 4.853 4.340 0.015 0.000 0.277 97 L C -1.520 175.436 176.870 0.143 0.000 1.008 97 L CA -0.705 54.227 54.840 0.153 0.000 0.846 97 L CB -0.076 41.885 42.059 -0.163 0.000 1.220 97 L HN 0.430 nan 8.230 nan 0.000 0.423 98 Y N 4.843 125.305 120.300 0.270 0.000 2.307 98 Y HA 0.569 5.128 4.550 0.014 0.000 0.324 98 Y C -0.174 175.884 175.900 0.264 0.000 1.238 98 Y CA 0.182 58.395 58.100 0.188 0.000 1.280 98 Y CB 1.086 39.620 38.460 0.124 0.000 1.248 98 Y HN 0.609 nan 8.280 nan 0.000 0.508 99 Y N -2.927 117.543 120.300 0.283 0.000 2.750 99 Y HA 0.742 5.301 4.550 0.016 0.000 0.335 99 Y C -1.464 174.516 175.900 0.133 0.000 1.252 99 Y CA -1.669 56.560 58.100 0.216 0.000 1.064 99 Y CB 0.787 39.357 38.460 0.182 0.000 1.321 99 Y HN 0.344 nan 8.280 nan 0.000 0.451 100 S N 0.961 116.808 115.700 0.245 0.000 2.473 100 S HA 0.707 5.186 4.470 0.015 0.000 0.307 100 S C -1.266 173.223 174.600 -0.185 0.000 1.094 100 S CA -0.834 57.376 58.200 0.018 0.000 1.070 100 S CB 1.742 65.039 63.200 0.162 0.000 1.019 100 S HN 0.583 nan 8.310 nan 0.000 0.480 101 V N 2.458 122.147 119.914 -0.376 0.000 2.357 101 V HA 0.818 4.947 4.120 0.015 0.000 0.284 101 V C 0.131 175.894 176.094 -0.553 0.000 1.018 101 V CA -0.145 61.815 62.300 -0.566 0.000 0.841 101 V CB 1.074 32.452 31.823 -0.742 0.000 0.991 101 V HN 0.908 nan 8.190 nan 0.000 0.437 102 S N 3.200 118.440 115.700 -0.766 0.000 2.703 102 S HA 0.804 5.283 4.470 0.015 0.000 0.273 102 S C -0.712 173.618 174.600 -0.450 0.000 1.178 102 S CA 0.058 57.878 58.200 -0.635 0.000 0.838 102 S CB 2.338 65.055 63.200 -0.804 0.000 1.178 102 S HN 1.010 nan 8.310 nan 0.000 0.494 103 T N 0.080 114.581 114.554 -0.088 0.000 2.893 103 T HA 0.654 5.013 4.350 0.015 0.000 0.293 103 T C -0.844 174.152 174.700 0.494 0.000 1.027 103 T CA -0.475 61.764 62.100 0.231 0.000 0.988 103 T CB 0.928 69.882 68.868 0.145 0.000 1.043 103 T HN 0.457 nan 8.240 nan 0.000 0.461 104 F N 2.682 122.906 119.950 0.456 0.000 2.578 104 F HA 0.433 4.971 4.527 0.019 0.000 0.381 104 F C 1.537 177.467 175.800 0.217 0.000 1.069 104 F CA 1.178 59.395 58.000 0.363 0.000 1.231 104 F CB -0.197 38.903 39.000 0.166 0.000 1.086 104 F HN 1.209 nan 8.300 nan 0.000 0.564 105 G N 3.704 112.357 108.800 -0.245 0.000 2.195 105 G HA2 -0.200 3.769 3.960 0.015 0.000 0.246 105 G HA3 -0.200 3.769 3.960 0.015 0.000 0.246 105 G C 0.024 175.003 174.900 0.131 0.000 0.984 105 G CA 0.017 44.981 45.100 -0.226 0.000 0.633 105 G HN 0.568 nan 8.290 nan 0.000 0.525 106 K N 0.285 120.823 120.400 0.230 0.000 2.340 106 K HA 0.500 4.829 4.320 0.015 0.000 0.244 106 K C 0.015 176.646 176.600 0.052 0.000 0.973 106 K CA -0.593 55.832 56.287 0.230 0.000 0.828 106 K CB 1.422 33.991 32.500 0.114 0.000 1.226 106 K HN 0.240 nan 8.250 nan 0.000 0.437 107 N N -0.542 117.973 118.700 -0.309 0.000 2.321 107 N HA 0.008 4.757 4.740 0.015 0.000 0.242 107 N C -0.880 174.417 175.510 -0.356 0.000 1.141 107 N CA -0.351 52.301 53.050 -0.664 0.000 0.864 107 N CB 0.263 37.733 38.487 -1.695 0.000 1.100 107 N HN 0.236 nan 8.380 nan 0.000 0.510 108 T N 0.904 115.360 114.554 -0.163 0.000 2.855 108 T HA 0.331 4.690 4.350 0.015 0.000 0.290 108 T C -0.481 174.182 174.700 -0.061 0.000 0.941 108 T CA 0.061 62.115 62.100 -0.077 0.000 1.030 108 T CB 0.074 68.928 68.868 -0.023 0.000 0.935 108 T HN 0.151 nan 8.240 nan 0.000 0.564 109 S N 1.747 117.417 115.700 -0.050 0.000 2.579 109 S HA 0.750 5.229 4.470 0.015 0.000 0.272 109 S C -1.161 173.412 174.600 -0.044 0.000 1.141 109 S CA -0.790 57.362 58.200 -0.081 0.000 0.843 109 S CB 2.320 65.469 63.200 -0.086 0.000 1.122 109 S HN 0.523 nan 8.310 nan 0.000 0.468 110 V N 2.353 122.187 119.914 -0.133 0.000 2.932 110 V HA 0.595 4.724 4.120 0.015 0.000 0.307 110 V C -1.715 174.244 176.094 -0.225 0.000 1.147 110 V CA -0.738 61.450 62.300 -0.186 0.000 0.951 110 V CB 1.646 33.262 31.823 -0.344 0.000 1.031 110 V HN 0.889 nan 8.190 nan 0.000 0.426 111 I N 5.857 126.286 120.570 -0.235 0.000 2.342 111 I HA 0.621 4.800 4.170 0.015 0.000 0.291 111 I C 0.926 176.878 176.117 -0.275 0.000 1.010 111 I CA 0.247 61.395 61.300 -0.252 0.000 1.308 111 I CB 1.471 39.342 38.000 -0.216 0.000 1.400 111 I HN 0.767 nan 8.210 nan 0.000 0.488 112 G N 5.824 114.292 108.800 -0.553 0.000 2.509 112 G HA2 0.676 4.645 3.960 0.015 0.000 0.328 112 G HA3 0.676 4.645 3.960 0.015 0.000 0.328 112 G C -1.567 173.052 174.900 -0.469 0.000 1.194 112 G CA -0.464 44.373 45.100 -0.439 0.000 0.967 112 G HN 0.398 nan 8.290 nan 0.000 0.488 113 L N 0.409 121.604 121.223 -0.047 0.000 2.409 113 L HA 0.826 5.175 4.340 0.015 0.000 0.272 113 L C -0.075 176.985 176.870 0.316 0.000 0.980 113 L CA -0.780 54.034 54.840 -0.044 0.000 0.826 113 L CB 1.484 43.419 42.059 -0.206 0.000 1.268 113 L HN 0.804 nan 8.230 nan 0.000 0.407 114 A N 2.632 125.670 122.820 0.363 0.000 2.355 114 A HA 0.901 5.230 4.320 0.015 0.000 0.324 114 A C -0.377 177.400 177.584 0.321 0.000 1.117 114 A CA 0.026 52.283 52.037 0.366 0.000 0.785 114 A CB 1.287 20.427 19.000 0.233 0.000 1.254 114 A HN 0.809 nan 8.150 nan 0.000 0.453 115 T N -0.280 114.433 114.554 0.264 0.000 2.916 115 T HA 0.745 5.104 4.350 0.015 0.000 0.292 115 T C -0.774 173.857 174.700 -0.116 0.000 1.055 115 T CA -0.882 61.262 62.100 0.074 0.000 1.009 115 T CB 1.797 70.568 68.868 -0.161 0.000 1.118 115 T HN 0.594 nan 8.240 nan 0.000 0.497 116 N N -0.235 118.244 118.700 -0.368 0.000 2.396 116 N HA 0.266 5.015 4.740 0.015 0.000 0.275 116 N C 0.303 175.651 175.510 -0.270 0.000 1.218 116 N CA -0.592 52.068 53.050 -0.650 0.000 0.812 116 N CB 2.590 40.120 38.487 -1.596 0.000 1.592 116 N HN 0.774 nan 8.380 nan 0.000 0.480 117 Q N -0.327 119.341 119.800 -0.220 0.000 2.311 117 Q HA 0.073 4.422 4.340 0.015 0.000 0.203 117 Q C 0.032 176.100 176.000 0.114 0.000 0.954 117 Q CA 0.805 56.590 55.803 -0.030 0.000 0.885 117 Q CB 0.407 29.113 28.738 -0.054 0.000 0.963 117 Q HN 0.579 nan 8.270 nan 0.000 0.471 118 T N -1.669 112.856 114.554 -0.050 0.000 2.821 118 T HA 0.387 4.746 4.350 0.015 0.000 0.306 118 T C -0.386 174.078 174.700 -0.394 0.000 1.313 118 T CA -0.652 61.391 62.100 -0.095 0.000 1.012 118 T CB 1.000 69.862 68.868 -0.010 0.000 1.298 118 T HN 0.040 nan 8.240 nan 0.000 0.502 119 L N 1.012 121.884 121.223 -0.584 0.000 2.585 119 L HA 0.360 4.710 4.340 0.015 0.000 0.226 119 L C 0.455 177.150 176.870 -0.291 0.000 1.113 119 L CA 0.031 54.539 54.840 -0.553 0.000 0.876 119 L CB 0.214 41.558 42.059 -1.191 0.000 1.072 119 L HN 0.543 nan 8.230 nan 0.000 0.468 120 D N 1.197 121.513 120.400 -0.140 0.000 2.347 120 D HA 0.148 4.797 4.640 0.015 0.000 0.235 120 D C -1.802 174.273 176.300 -0.375 0.000 1.149 120 D CA -2.212 51.724 54.000 -0.106 0.000 0.850 120 D CB 1.768 42.560 40.800 -0.013 0.000 1.061 120 D HN -0.125 nan 8.370 nan 0.000 0.487 121 P HA 0.005 nan 4.420 nan 0.000 0.230 121 P C 0.957 178.029 177.300 -0.380 0.000 1.158 121 P CA 0.618 63.079 63.100 -1.065 0.000 0.769 121 P CB 0.277 31.439 31.700 -0.896 0.000 0.807 122 R N -0.807 119.560 120.500 -0.222 0.000 2.189 122 R HA -0.003 4.347 4.340 0.015 0.000 0.218 122 R C 0.998 177.257 176.300 -0.068 0.000 1.074 122 R CA 0.405 56.438 56.100 -0.112 0.000 0.991 122 R CB -0.478 29.774 30.300 -0.079 0.000 0.883 122 R HN 0.242 nan 8.270 nan 0.000 0.457 123 D N 0.657 121.023 120.400 -0.057 0.000 2.389 123 D HA 0.021 4.670 4.640 0.015 0.000 0.247 123 D C -1.733 174.576 176.300 0.016 0.000 1.128 123 D CA -1.898 52.097 54.000 -0.009 0.000 0.884 123 D CB 1.551 42.353 40.800 0.004 0.000 1.194 123 D HN -0.145 nan 8.370 nan 0.000 0.441 124 P HA -0.066 nan 4.420 nan 0.000 0.221 124 P C 0.275 177.586 177.300 0.018 0.000 1.145 124 P CA 0.765 63.873 63.100 0.014 0.000 0.795 124 P CB 0.333 32.035 31.700 0.004 0.000 0.775 125 D N -2.778 117.630 120.400 0.014 0.000 2.328 125 D HA -0.020 4.629 4.640 0.015 0.000 0.226 125 D C 0.096 176.376 176.300 -0.033 0.000 1.066 125 D CA -0.052 53.941 54.000 -0.013 0.000 0.861 125 D CB -0.553 40.237 40.800 -0.017 0.000 0.912 125 D HN 0.200 nan 8.370 nan 0.000 0.521 126 Y N 2.271 122.488 120.300 -0.138 0.000 2.605 126 Y HA 0.143 4.703 4.550 0.016 0.000 0.336 126 Y C 0.021 175.797 175.900 -0.207 0.000 1.111 126 Y CA 0.199 58.170 58.100 -0.216 0.000 1.422 126 Y CB 0.219 38.574 38.460 -0.175 0.000 1.193 126 Y HN -0.179 nan 8.280 nan 0.000 0.526 127 E N 6.135 125.924 120.200 -0.685 0.000 2.406 127 E HA 0.108 4.468 4.350 0.015 0.000 0.297 127 E C -2.009 174.227 176.600 -0.607 0.000 0.917 127 E CA -0.604 55.496 56.400 -0.500 0.000 0.795 127 E CB 0.578 30.156 29.700 -0.203 0.000 1.285 127 E HN 0.719 nan 8.360 nan 0.000 0.400 128 W N 4.589 125.624 121.300 -0.442 0.000 2.388 128 W HA 0.296 4.966 4.660 0.016 0.000 0.308 128 W C 0.374 176.769 176.519 -0.207 0.000 1.263 128 W CA -0.433 56.695 57.345 -0.362 0.000 1.286 128 W CB 0.819 30.006 29.460 -0.455 0.000 1.294 128 W HN 0.140 nan 8.180 nan 0.000 0.493 129 K N 2.375 122.837 120.400 0.103 0.000 2.159 129 K HA 0.103 4.432 4.320 0.015 0.000 0.266 129 K C -0.562 176.184 176.600 0.243 0.000 0.975 129 K CA -0.979 55.383 56.287 0.124 0.000 0.865 129 K CB 1.196 33.730 32.500 0.057 0.000 1.087 129 K HN 0.231 nan 8.250 nan 0.000 0.446 130 D N 3.591 124.176 120.400 0.309 0.000 2.352 130 D HA 0.036 4.685 4.640 0.015 0.000 0.245 130 D C 0.206 176.702 176.300 0.327 0.000 1.224 130 D CA -0.075 54.202 54.000 0.461 0.000 0.879 130 D CB 0.661 41.769 40.800 0.513 0.000 1.057 130 D HN 0.279 nan 8.370 nan 0.000 0.491 131 M N 2.584 122.362 119.600 0.296 0.000 2.419 131 M HA 0.302 4.791 4.480 0.015 0.000 0.252 131 M C 0.999 177.328 176.300 0.048 0.000 1.143 131 M CA -0.121 55.267 55.300 0.145 0.000 0.985 131 M CB -0.560 32.110 32.600 0.116 0.000 1.489 131 M HN 0.567 nan 8.290 nan 0.000 0.484 132 G N 2.096 110.941 108.800 0.076 0.000 2.725 132 G HA2 -0.133 3.836 3.960 0.015 0.000 0.220 132 G HA3 -0.133 3.836 3.960 0.015 0.000 0.220 132 G C -2.986 171.551 174.900 -0.606 0.000 1.357 132 G CA -1.130 43.678 45.100 -0.486 0.000 0.866 132 G HN 0.196 nan 8.290 nan 0.000 0.548 133 P HA 0.433 nan 4.420 nan 0.000 0.275 133 P C 0.647 177.727 177.300 -0.367 0.000 1.228 133 P CA -0.025 62.594 63.100 -0.801 0.000 0.786 133 P CB 1.630 32.741 31.700 -0.982 0.000 0.927 134 V N 2.760 122.528 119.914 -0.242 0.000 2.840 134 V HA 0.293 4.422 4.120 0.015 0.000 0.234 134 V C 1.152 177.172 176.094 -0.124 0.000 1.159 134 V CA 0.739 62.969 62.300 -0.116 0.000 1.194 134 V CB -0.040 31.784 31.823 0.002 0.000 0.971 134 V HN 0.498 nan 8.190 nan 0.000 0.494 135 I N 0.023 120.490 120.570 -0.172 0.000 2.842 135 I HA 0.465 4.644 4.170 0.015 0.000 0.297 135 I C -1.784 174.276 176.117 -0.097 0.000 1.380 135 I CA -0.589 60.633 61.300 -0.130 0.000 1.018 135 I CB 2.245 40.077 38.000 -0.280 0.000 1.311 135 I HN 0.493 nan 8.210 nan 0.000 0.439 136 H N 3.017 122.033 119.070 -0.090 0.000 2.946 136 H HA 0.766 5.327 4.556 0.009 0.000 0.365 136 H C -1.776 173.609 175.328 0.095 0.000 1.197 136 H CA -0.858 55.164 56.048 -0.043 0.000 1.131 136 H CB 1.674 31.438 29.762 0.003 0.000 1.849 136 H HN 0.481 nan 8.280 nan 0.000 0.555 137 S N 0.549 116.227 115.700 -0.037 0.000 2.536 137 S HA 0.558 5.038 4.470 0.015 0.000 0.298 137 S C -0.011 174.501 174.600 -0.146 0.000 1.083 137 S CA -0.381 57.636 58.200 -0.304 0.000 0.995 137 S CB 2.008 64.902 63.200 -0.511 0.000 1.058 137 S HN 1.031 nan 8.310 nan 0.000 0.488 138 T N -1.627 112.805 114.554 -0.203 0.000 2.938 138 T HA 0.740 5.099 4.350 0.015 0.000 0.285 138 T C 1.206 175.786 174.700 -0.200 0.000 1.028 138 T CA -0.443 61.595 62.100 -0.104 0.000 1.005 138 T CB 1.043 69.901 68.868 -0.017 0.000 1.157 138 T HN 1.017 nan 8.240 nan 0.000 0.550 139 A N 0.362 123.113 122.820 -0.115 0.000 2.172 139 A HA 0.111 4.440 4.320 0.015 0.000 0.216 139 A C 2.370 179.909 177.584 -0.075 0.000 1.154 139 A CA 1.479 53.455 52.037 -0.102 0.000 0.701 139 A CB -1.169 17.819 19.000 -0.021 0.000 0.789 139 A HN 0.879 nan 8.150 nan 0.000 0.465 140 S N -0.219 115.436 115.700 -0.075 0.000 2.496 140 S HA -0.008 4.471 4.470 0.015 0.000 0.224 140 S C 0.322 174.874 174.600 -0.081 0.000 0.996 140 S CA -0.085 58.087 58.200 -0.047 0.000 0.927 140 S CB -0.357 62.828 63.200 -0.024 0.000 0.774 140 S HN 0.525 nan 8.310 nan 0.000 0.524 141 D N 2.106 122.382 120.400 -0.206 0.000 2.312 141 D HA 0.172 4.822 4.640 0.015 0.000 0.248 141 D C 0.233 176.380 176.300 -0.255 0.000 1.086 141 D CA -0.140 53.678 54.000 -0.303 0.000 0.948 141 D CB 0.892 41.250 40.800 -0.736 0.000 1.162 141 D HN 0.557 nan 8.370 nan 0.000 0.446 142 N N -0.255 118.397 118.700 -0.079 0.000 2.380 142 N HA 0.093 4.842 4.740 0.015 0.000 0.255 142 N C -0.856 174.785 175.510 0.218 0.000 1.158 142 N CA -0.481 52.642 53.050 0.122 0.000 0.878 142 N CB -0.208 38.398 38.487 0.197 0.000 1.138 142 N HN 0.371 nan 8.380 nan 0.000 0.509 143 Y N -2.708 117.593 120.300 0.001 0.000 2.677 143 Y HA 0.548 5.118 4.550 0.033 0.000 0.334 143 Y C -1.377 174.463 175.900 -0.099 0.000 1.154 143 Y CA -1.692 56.444 58.100 0.060 0.000 1.070 143 Y CB 1.110 39.617 38.460 0.079 0.000 1.294 143 Y HN -0.035 nan 8.280 nan 0.000 0.475 144 N N 0.582 119.430 118.700 0.247 0.000 2.399 144 N HA 0.581 5.330 4.740 0.015 0.000 0.284 144 N C -1.282 174.492 175.510 0.441 0.000 1.025 144 N CA -0.669 52.436 53.050 0.091 0.000 0.885 144 N CB 1.626 40.192 38.487 0.130 0.000 1.339 144 N HN 0.999 nan 8.380 nan 0.000 0.487 145 A N 5.365 128.354 122.820 0.283 0.000 3.037 145 A HA 0.316 4.645 4.320 0.015 0.000 0.272 145 A C 0.170 177.818 177.584 0.106 0.000 1.723 145 A CA -0.311 51.832 52.037 0.177 0.000 1.413 145 A CB -1.110 17.880 19.000 -0.017 0.000 1.112 145 A HN 0.701 nan 8.150 nan 0.000 0.606 146 I N -4.208 116.547 120.570 0.308 0.000 3.264 146 I HA 0.699 4.878 4.170 0.015 0.000 0.315 146 I C -1.031 175.344 176.117 0.430 0.000 1.154 146 I CA -1.011 60.485 61.300 0.327 0.000 0.962 146 I CB 1.776 40.039 38.000 0.438 0.000 1.265 146 I HN 0.116 nan 8.210 nan 0.000 0.463 147 D N 0.540 121.217 120.400 0.462 0.000 2.737 147 D HA -0.087 4.562 4.640 0.015 0.000 0.243 147 D C -2.403 174.137 176.300 0.400 0.000 1.109 147 D CA 0.452 54.754 54.000 0.503 0.000 0.702 147 D CB -1.294 39.802 40.800 0.494 0.000 1.068 147 D HN 0.561 nan 8.370 nan 0.000 0.432 148 P HA 0.085 nan 4.420 nan 0.000 0.272 148 P C -0.132 177.282 177.300 0.190 0.000 1.223 148 P CA 0.047 63.277 63.100 0.217 0.000 0.784 148 P CB 0.991 32.775 31.700 0.141 0.000 0.923 149 N N 1.009 119.744 118.700 0.058 0.000 2.336 149 N HA 0.250 4.999 4.740 0.015 0.000 0.290 149 N C -1.766 173.648 175.510 -0.160 0.000 1.058 149 N CA -0.527 52.495 53.050 -0.046 0.000 0.865 149 N CB 2.071 40.462 38.487 -0.159 0.000 1.581 149 N HN -0.013 nan 8.380 nan 0.000 0.480 150 V N 2.625 122.441 119.914 -0.163 0.000 2.472 150 V HA 0.517 4.647 4.120 0.015 0.000 0.290 150 V C -0.065 175.908 176.094 -0.201 0.000 1.037 150 V CA -0.607 61.542 62.300 -0.252 0.000 0.908 150 V CB 1.480 33.128 31.823 -0.291 0.000 0.985 150 V HN 0.466 nan 8.190 nan 0.000 0.454 151 V N 5.483 125.227 119.914 -0.283 0.000 2.789 151 V HA 0.626 4.755 4.120 0.015 0.000 0.311 151 V C -1.372 174.452 176.094 -0.450 0.000 1.073 151 V CA -0.545 61.610 62.300 -0.243 0.000 0.921 151 V CB 2.062 33.911 31.823 0.044 0.000 1.009 151 V HN 0.662 nan 8.190 nan 0.000 0.426 152 F N 4.602 124.102 119.950 -0.751 0.000 2.415 152 F HA 0.487 5.024 4.527 0.017 0.000 0.348 152 F C 0.530 176.387 175.800 0.094 0.000 1.119 152 F CA -0.891 56.907 58.000 -0.337 0.000 1.069 152 F CB 1.141 39.888 39.000 -0.423 0.000 1.124 152 F HN 0.739 nan 8.300 nan 0.000 0.472 153 D N 1.277 121.885 120.400 0.347 0.000 2.414 153 D HA 0.033 4.682 4.640 0.015 0.000 0.251 153 D C 0.794 177.331 176.300 0.394 0.000 1.252 153 D CA -0.273 53.967 54.000 0.400 0.000 0.999 153 D CB 0.439 41.395 40.800 0.259 0.000 1.093 153 D HN 0.621 nan 8.370 nan 0.000 0.515 154 Q N -0.885 119.141 119.800 0.377 0.000 2.181 154 Q HA -0.177 4.172 4.340 0.015 0.000 0.205 154 Q C 1.064 177.183 176.000 0.199 0.000 0.980 154 Q CA 1.454 57.398 55.803 0.234 0.000 0.862 154 Q CB -0.119 28.703 28.738 0.140 0.000 0.905 154 Q HN 0.537 nan 8.270 nan 0.000 0.429 155 E N -0.976 119.343 120.200 0.199 0.000 2.476 155 E HA 0.077 4.436 4.350 0.015 0.000 0.191 155 E C 0.797 177.494 176.600 0.162 0.000 1.064 155 E CA 0.527 57.017 56.400 0.149 0.000 0.866 155 E CB 0.385 30.162 29.700 0.127 0.000 0.952 155 E HN 0.461 nan 8.360 nan 0.000 0.492 156 G N 1.103 110.044 108.800 0.236 0.000 2.157 156 G HA2 -0.356 3.614 3.960 0.015 0.000 0.248 156 G HA3 -0.356 3.614 3.960 0.015 0.000 0.248 156 G C 0.251 175.303 174.900 0.254 0.000 0.979 156 G CA 0.240 45.508 45.100 0.280 0.000 0.650 156 G HN 0.289 nan 8.290 nan 0.000 0.529 157 Q N 1.669 121.555 119.800 0.144 0.000 2.295 157 Q HA 0.542 4.891 4.340 0.015 0.000 0.259 157 Q C -2.093 173.717 176.000 -0.316 0.000 0.976 157 Q CA -2.207 53.542 55.803 -0.090 0.000 0.923 157 Q CB 1.236 29.919 28.738 -0.091 0.000 1.185 157 Q HN 0.323 nan 8.270 nan 0.000 0.410 158 P HA 0.186 nan 4.420 nan 0.000 0.278 158 P C -1.305 175.508 177.300 -0.811 0.000 1.238 158 P CA -0.226 62.174 63.100 -1.167 0.000 0.794 158 P CB 0.527 31.251 31.700 -1.628 0.000 0.955 159 W N 2.068 123.015 121.300 -0.590 0.000 2.936 159 W HA 0.516 5.184 4.660 0.013 0.000 0.338 159 W C -0.841 175.455 176.519 -0.371 0.000 1.121 159 W CA -0.665 56.450 57.345 -0.383 0.000 1.209 159 W CB 1.495 30.780 29.460 -0.291 0.000 1.420 159 W HN 0.122 nan 8.180 nan 0.000 0.516 160 L N 3.429 124.628 121.223 -0.040 0.000 2.287 160 L HA 0.681 5.030 4.340 0.015 0.000 0.287 160 L C 0.115 177.035 176.870 0.082 0.000 1.022 160 L CA -0.262 54.534 54.840 -0.074 0.000 0.814 160 L CB 0.802 42.786 42.059 -0.125 0.000 1.217 160 L HN 0.379 nan 8.230 nan 0.000 0.420 161 S N 4.297 120.022 115.700 0.041 0.000 2.608 161 S HA 0.915 5.394 4.470 0.015 0.000 0.291 161 S C -0.494 174.216 174.600 0.182 0.000 1.146 161 S CA -0.490 57.728 58.200 0.029 0.000 1.043 161 S CB 1.406 64.565 63.200 -0.068 0.000 1.037 161 S HN 0.671 nan 8.310 nan 0.000 0.520 162 F N -2.053 117.893 119.950 -0.007 0.000 2.926 162 F HA 0.889 5.423 4.527 0.010 0.000 0.321 162 F C -0.255 175.601 175.800 0.093 0.000 1.168 162 F CA -0.193 57.840 58.000 0.055 0.000 0.890 162 F CB 0.852 39.885 39.000 0.055 0.000 1.357 162 F HN 1.262 nan 8.300 nan 0.000 0.468 163 G N 0.165 109.170 108.800 0.340 0.000 2.375 163 G HA2 0.504 4.473 3.960 0.015 0.000 0.663 163 G HA3 0.504 4.473 3.960 0.015 0.000 0.663 163 G C -1.566 173.536 174.900 0.337 0.000 1.391 163 G CA -0.376 44.885 45.100 0.268 0.000 0.949 163 G HN 1.809 nan 8.290 nan 0.000 0.646 164 S N 0.233 116.190 115.700 0.429 0.000 2.584 164 S HA 0.705 5.184 4.470 0.015 0.000 0.282 164 S C -0.106 174.948 174.600 0.757 0.000 1.138 164 S CA 0.413 58.946 58.200 0.556 0.000 0.987 164 S CB -0.252 63.344 63.200 0.661 0.000 1.137 164 S HN 2.049 nan 8.310 nan 0.000 0.457 165 F N 2.346 122.493 119.950 0.327 0.000 2.183 165 F HA -0.243 4.292 4.527 0.014 0.000 0.318 165 F C 1.259 177.311 175.800 0.420 0.000 0.129 165 F CA 1.482 59.636 58.000 0.256 0.000 0.912 165 F CB -1.008 38.057 39.000 0.109 0.000 4.135 165 F HN 0.858 nan 8.300 nan 0.000 0.137 166 W N -1.481 119.995 121.300 0.293 0.000 2.034 166 W HA -0.392 4.272 4.660 0.007 0.000 0.277 166 W C 1.949 178.537 176.519 0.115 0.000 1.199 166 W CA 1.911 59.359 57.345 0.171 0.000 1.148 166 W CB -2.023 27.532 29.460 0.158 0.000 0.887 166 W HN 0.940 nan 8.180 nan 0.000 0.537 167 S N 1.928 117.847 115.700 0.365 0.000 2.561 167 S HA 0.416 4.895 4.470 0.015 0.000 0.225 167 S C 0.889 175.562 174.600 0.122 0.000 0.977 167 S CA 2.041 60.356 58.200 0.191 0.000 0.926 167 S CB 0.564 63.870 63.200 0.177 0.000 0.769 167 S HN 1.834 nan 8.310 nan 0.000 0.533 168 G N 1.363 110.255 108.800 0.153 0.000 2.408 168 G HA2 -0.055 3.914 3.960 0.015 0.000 0.204 168 G HA3 -0.055 3.914 3.960 0.015 0.000 0.204 168 G C -0.896 174.016 174.900 0.021 0.000 1.186 168 G CA -0.442 44.696 45.100 0.064 0.000 1.139 168 G HN 0.310 nan 8.290 nan 0.000 0.563 169 I N 2.435 122.976 120.570 -0.048 0.000 2.395 169 I HA 0.395 4.574 4.170 0.015 0.000 0.289 169 I C 0.351 176.324 176.117 -0.241 0.000 1.023 169 I CA -0.238 60.983 61.300 -0.133 0.000 1.350 169 I CB 0.995 38.928 38.000 -0.112 0.000 1.409 169 I HN 0.439 nan 8.210 nan 0.000 0.507 170 Q N 5.054 124.567 119.800 -0.478 0.000 2.297 170 Q HA 0.700 5.049 4.340 0.015 0.000 0.269 170 Q C -1.102 174.610 176.000 -0.480 0.000 1.051 170 Q CA -0.992 54.444 55.803 -0.611 0.000 0.869 170 Q CB 2.966 31.020 28.738 -1.140 0.000 1.346 170 Q HN 0.461 nan 8.270 nan 0.000 0.457 171 L N 1.297 122.361 121.223 -0.266 0.000 2.455 171 L HA 0.691 5.040 4.340 0.015 0.000 0.264 171 L C -1.632 175.284 176.870 0.075 0.000 0.968 171 L CA -0.513 54.292 54.840 -0.058 0.000 0.827 171 L CB 2.032 44.059 42.059 -0.055 0.000 1.317 171 L HN 0.739 nan 8.230 nan 0.000 0.407 172 I N 2.631 123.310 120.570 0.182 0.000 2.775 172 I HA 0.342 4.521 4.170 0.015 0.000 0.295 172 I C -0.896 175.216 176.117 -0.009 0.000 1.287 172 I CA -0.392 60.976 61.300 0.112 0.000 1.029 172 I CB 2.112 40.151 38.000 0.065 0.000 1.282 172 I HN 0.667 nan 8.210 nan 0.000 0.426 173 Q N 5.554 125.161 119.800 -0.322 0.000 2.352 173 Q HA 0.419 4.768 4.340 0.015 0.000 0.260 173 Q C -1.225 174.486 176.000 -0.481 0.000 0.976 173 Q CA -0.061 55.275 55.803 -0.778 0.000 0.881 173 Q CB 1.319 29.509 28.738 -0.912 0.000 1.235 173 Q HN 0.493 nan 8.270 nan 0.000 0.419 174 L N 1.304 122.206 121.223 -0.535 0.000 2.334 174 L HA 0.354 4.703 4.340 0.015 0.000 0.272 174 L C -0.173 176.483 176.870 -0.357 0.000 1.020 174 L CA -0.870 53.745 54.840 -0.375 0.000 0.812 174 L CB 1.469 43.298 42.059 -0.384 0.000 1.264 174 L HN 0.628 nan 8.230 nan 0.000 0.439 175 D N -0.597 119.664 120.400 -0.231 0.000 2.302 175 D HA 0.083 4.732 4.640 0.015 0.000 0.248 175 D C 1.186 177.408 176.300 -0.130 0.000 1.094 175 D CA -0.184 53.714 54.000 -0.170 0.000 0.897 175 D CB 1.453 42.189 40.800 -0.106 0.000 1.200 175 D HN 0.672 nan 8.370 nan 0.000 0.429 176 T N 0.480 114.993 114.554 -0.068 0.000 2.881 176 T HA -0.146 4.213 4.350 0.015 0.000 0.270 176 T C 1.248 176.034 174.700 0.144 0.000 1.068 176 T CA 1.062 63.209 62.100 0.077 0.000 1.131 176 T CB -0.182 68.806 68.868 0.201 0.000 0.871 176 T HN 0.525 nan 8.240 nan 0.000 0.479 177 E N 1.013 121.253 120.200 0.066 0.000 2.102 177 E HA -0.026 4.334 4.350 0.015 0.000 0.190 177 E C 2.588 179.234 176.600 0.077 0.000 0.971 177 E CA 1.424 57.869 56.400 0.076 0.000 0.821 177 E CB -0.062 29.662 29.700 0.039 0.000 0.777 177 E HN 0.773 nan 8.360 nan 0.000 0.460 178 T N -1.174 113.401 114.554 0.035 0.000 3.054 178 T HA 0.002 4.361 4.350 0.015 0.000 0.259 178 T C 1.178 175.907 174.700 0.048 0.000 1.092 178 T CA 0.000 62.125 62.100 0.041 0.000 1.121 178 T CB 0.125 68.996 68.868 0.005 0.000 0.912 178 T HN -0.042 nan 8.240 nan 0.000 0.489 179 M N 0.730 120.323 119.600 -0.011 0.000 2.503 179 M HA -0.142 4.347 4.480 0.015 0.000 0.199 179 M C -0.535 175.783 176.300 0.031 0.000 0.466 179 M CA 1.050 56.315 55.300 -0.059 0.000 0.510 179 M CB -2.022 30.465 32.600 -0.189 0.000 1.858 179 M HN 0.546 nan 8.290 nan 0.000 0.799 180 K N -0.224 120.165 120.400 -0.018 0.000 2.443 180 K HA 0.668 4.998 4.320 0.015 0.000 0.251 180 K C -2.359 174.192 176.600 -0.082 0.000 0.972 180 K CA -1.705 54.569 56.287 -0.021 0.000 0.833 180 K CB 2.214 34.703 32.500 -0.017 0.000 1.317 180 K HN -0.131 nan 8.250 nan 0.000 0.441 181 P HA 0.013 nan 4.420 nan 0.000 0.271 181 P C -0.717 176.530 177.300 -0.087 0.000 1.218 181 P CA -0.212 62.821 63.100 -0.111 0.000 0.780 181 P CB 0.480 32.126 31.700 -0.089 0.000 0.901 182 A N 2.663 125.423 122.820 -0.099 0.000 2.507 182 A HA 0.294 4.623 4.320 0.015 0.000 0.235 182 A C 1.771 179.325 177.584 -0.051 0.000 1.070 182 A CA 0.455 52.448 52.037 -0.073 0.000 0.768 182 A CB -0.537 18.414 19.000 -0.082 0.000 1.011 182 A HN 0.601 nan 8.150 nan 0.000 0.502 183 A N 0.556 123.356 122.820 -0.033 0.000 2.019 183 A HA -0.127 4.202 4.320 0.015 0.000 0.219 183 A C 1.649 179.224 177.584 -0.015 0.000 1.164 183 A CA 1.795 53.823 52.037 -0.016 0.000 0.644 183 A CB -0.337 18.659 19.000 -0.007 0.000 0.805 183 A HN 0.851 nan 8.150 nan 0.000 0.449 184 Q N -0.462 119.323 119.800 -0.025 0.000 2.204 184 Q HA 0.442 4.792 4.340 0.015 0.000 0.209 184 Q C 0.288 176.268 176.000 -0.033 0.000 0.861 184 Q CA -0.075 55.715 55.803 -0.022 0.000 0.971 184 Q CB 0.318 29.044 28.738 -0.020 0.000 1.095 184 Q HN 0.579 nan 8.270 nan 0.000 0.486 185 A N 1.664 124.456 122.820 -0.047 0.000 2.498 185 A HA 0.035 4.364 4.320 0.015 0.000 0.239 185 A C -0.019 177.541 177.584 -0.041 0.000 1.068 185 A CA -0.122 51.877 52.037 -0.064 0.000 0.766 185 A CB 0.213 19.156 19.000 -0.095 0.000 1.003 185 A HN 0.340 nan 8.150 nan 0.000 0.497 186 E N 1.185 121.365 120.200 -0.034 0.000 2.360 186 E HA 0.306 4.665 4.350 0.015 0.000 0.269 186 E C -0.967 175.625 176.600 -0.013 0.000 1.022 186 E CA -0.499 55.892 56.400 -0.015 0.000 0.887 186 E CB 0.511 30.211 29.700 0.001 0.000 0.990 186 E HN 0.519 nan 8.360 nan 0.000 0.426 187 L N 6.148 127.352 121.223 -0.031 0.000 2.265 187 L HA 0.342 4.691 4.340 0.015 0.000 0.288 187 L C -1.289 175.540 176.870 -0.068 0.000 1.058 187 L CA -0.092 54.708 54.840 -0.067 0.000 0.809 187 L CB 0.750 42.724 42.059 -0.141 0.000 1.179 187 L HN 0.553 nan 8.230 nan 0.000 0.429 188 L N 4.412 125.596 121.223 -0.063 0.000 2.317 188 L HA 0.518 4.867 4.340 0.015 0.000 0.281 188 L C 0.120 176.929 176.870 -0.102 0.000 1.024 188 L CA -0.600 54.208 54.840 -0.053 0.000 0.810 188 L CB 1.767 43.817 42.059 -0.015 0.000 1.240 188 L HN 0.509 nan 8.230 nan 0.000 0.427 189 T N 3.710 118.217 114.554 -0.077 0.000 2.771 189 T HA 0.353 4.712 4.350 0.015 0.000 0.291 189 T C 1.076 175.745 174.700 -0.052 0.000 0.954 189 T CA -0.211 61.840 62.100 -0.081 0.000 1.045 189 T CB 0.889 69.734 68.868 -0.038 0.000 0.917 189 T HN 0.616 nan 8.240 nan 0.000 0.484 190 I N -0.250 120.280 120.570 -0.067 0.000 4.403 190 I HA 0.731 4.911 4.170 0.015 0.000 0.331 190 I C 0.473 176.582 176.117 -0.014 0.000 1.327 190 I CA -0.561 60.727 61.300 -0.020 0.000 1.175 190 I CB 0.452 38.435 38.000 -0.029 0.000 1.165 190 I HN 0.522 nan 8.210 nan 0.000 0.413 191 A N 0.432 123.227 122.820 -0.042 0.000 2.574 191 A HA 0.814 5.143 4.320 0.015 0.000 0.297 191 A C -0.820 176.753 177.584 -0.017 0.000 1.062 191 A CA -0.328 51.700 52.037 -0.017 0.000 0.686 191 A CB 1.806 20.788 19.000 -0.030 0.000 1.285 191 A HN 0.138 nan 8.150 nan 0.000 0.403 192 S N -0.263 115.429 115.700 -0.014 0.000 2.542 192 S HA 0.459 4.938 4.470 0.015 0.000 0.276 192 S C 0.208 174.753 174.600 -0.092 0.000 1.148 192 S CA -0.610 57.562 58.200 -0.047 0.000 0.886 192 S CB 1.132 64.315 63.200 -0.029 0.000 1.109 192 S HN 0.646 nan 8.310 nan 0.000 0.458 193 R N 2.154 122.547 120.500 -0.178 0.000 2.189 193 R HA 0.142 4.491 4.340 0.015 0.000 0.218 193 R C 1.784 177.985 176.300 -0.166 0.000 1.074 193 R CA 1.174 57.113 56.100 -0.268 0.000 0.991 193 R CB -1.120 28.953 30.300 -0.378 0.000 0.883 193 R HN 1.417 nan 8.270 nan 0.000 0.457 194 G N 1.363 110.097 108.800 -0.110 0.000 2.153 194 G HA2 -0.305 3.664 3.960 0.015 0.000 0.252 194 G HA3 -0.305 3.664 3.960 0.015 0.000 0.252 194 G C -0.177 174.679 174.900 -0.074 0.000 0.994 194 G CA 0.677 45.735 45.100 -0.071 0.000 0.698 194 G HN 0.420 nan 8.290 nan 0.000 0.521 195 E N -0.303 119.838 120.200 -0.098 0.000 2.264 195 E HA 0.634 4.993 4.350 0.015 0.000 0.260 195 E C -0.549 176.015 176.600 -0.060 0.000 0.961 195 E CA -0.884 55.467 56.400 -0.081 0.000 0.834 195 E CB 1.173 30.805 29.700 -0.112 0.000 1.230 195 E HN 0.184 nan 8.360 nan 0.000 0.412 196 E N 2.258 122.437 120.200 -0.034 0.000 2.224 196 E HA 0.298 4.658 4.350 0.015 0.000 0.265 196 E C -2.135 174.472 176.600 0.011 0.000 0.878 196 E CA -1.779 54.610 56.400 -0.018 0.000 0.759 196 E CB 1.338 31.025 29.700 -0.022 0.000 1.164 196 E HN 0.407 nan 8.360 nan 0.000 0.414 197 P HA 0.131 nan 4.420 nan 0.000 0.271 197 P C -0.239 177.089 177.300 0.046 0.000 1.244 197 P CA -0.415 62.737 63.100 0.087 0.000 0.793 197 P CB 0.666 32.507 31.700 0.234 0.000 0.984 198 N N 0.120 118.814 118.700 -0.010 0.000 2.949 198 N HA 0.326 5.075 4.740 0.015 0.000 0.243 198 N C -0.770 174.354 175.510 -0.644 0.000 1.113 198 N CA -0.436 52.485 53.050 -0.215 0.000 0.980 198 N CB -0.452 37.966 38.487 -0.115 0.000 1.256 198 N HN 0.441 nan 8.380 nan 0.000 0.508 199 A N 4.222 126.632 122.820 -0.682 0.000 2.990 199 A HA 0.369 4.698 4.320 0.015 0.000 0.282 199 A C -0.012 177.182 177.584 -0.650 0.000 1.688 199 A CA -0.391 51.001 52.037 -1.074 0.000 1.391 199 A CB -0.738 17.875 19.000 -0.644 0.000 1.112 199 A HN 0.706 nan 8.150 nan 0.000 0.588 200 I N 0.928 121.147 120.570 -0.584 0.000 2.686 200 I HA 0.760 4.940 4.170 0.015 0.000 0.295 200 I C -0.331 175.753 176.117 -0.055 0.000 1.114 200 I CA -0.413 60.791 61.300 -0.160 0.000 1.038 200 I CB 2.079 40.033 38.000 -0.076 0.000 1.238 200 I HN 0.580 nan 8.210 nan 0.000 0.420 201 A N 4.656 127.521 122.820 0.075 0.000 2.536 201 A HA 0.767 5.096 4.320 0.015 0.000 0.293 201 A C -0.167 177.453 177.584 0.059 0.000 1.119 201 A CA -0.174 51.965 52.037 0.170 0.000 0.654 201 A CB 0.664 19.887 19.000 0.370 0.000 1.291 201 A HN 2.127 nan 8.150 nan 0.000 0.439 202 A N -0.558 122.298 122.820 0.060 0.000 2.667 202 A HA -0.008 4.321 4.320 0.015 0.000 0.298 202 A C -1.965 175.548 177.584 -0.117 0.000 1.483 202 A CA 0.742 52.647 52.037 -0.220 0.000 0.738 202 A CB -2.059 16.526 19.000 -0.693 0.000 1.067 202 A HN 0.885 nan 8.150 nan 0.000 0.451 203 P HA 0.570 nan 4.420 nan 0.000 0.274 203 P C -0.516 176.880 177.300 0.159 0.000 1.231 203 P CA 0.101 63.231 63.100 0.050 0.000 0.790 203 P CB 0.677 32.378 31.700 0.002 0.000 0.951 204 F N 2.392 122.377 119.950 0.060 0.000 2.607 204 F HA 0.472 5.008 4.527 0.015 0.000 0.322 204 F C -0.955 174.982 175.800 0.227 0.000 1.176 204 F CA -0.772 57.300 58.000 0.119 0.000 0.977 204 F CB 1.111 40.127 39.000 0.028 0.000 1.242 204 F HN 0.105 nan 8.300 nan 0.000 0.465 205 I N 6.906 127.550 120.570 0.123 0.000 2.404 205 I HA 0.652 4.831 4.170 0.015 0.000 0.293 205 I C -0.703 175.682 176.117 0.447 0.000 0.992 205 I CA -1.166 60.316 61.300 0.303 0.000 1.149 205 I CB 1.742 39.819 38.000 0.129 0.000 1.315 205 I HN 0.438 nan 8.210 nan 0.000 0.446 206 V N 2.875 123.176 119.914 0.646 0.000 3.102 206 V HA 0.601 4.730 4.120 0.015 0.000 0.312 206 V C -0.882 175.525 176.094 0.522 0.000 1.135 206 V CA -0.793 61.887 62.300 0.633 0.000 1.022 206 V CB 1.790 34.088 31.823 0.791 0.000 1.056 206 V HN 0.914 nan 8.190 nan 0.000 0.436 207 C N 3.273 122.748 119.300 0.292 0.000 2.351 207 C HA 0.866 5.335 4.460 0.015 0.000 0.326 207 C C -0.146 174.754 174.990 -0.151 0.000 1.272 207 C CA -0.285 58.723 59.018 -0.017 0.000 1.650 207 C CB 0.540 28.165 27.740 -0.193 0.000 2.257 207 C HN 1.182 nan 8.230 nan 0.000 0.505 208 R N 4.839 125.274 120.500 -0.109 0.000 2.538 208 R HA 0.306 4.655 4.340 0.015 0.000 0.292 208 R C -0.285 175.931 176.300 -0.141 0.000 1.008 208 R CA -0.297 55.618 56.100 -0.309 0.000 0.896 208 R CB 0.568 30.485 30.300 -0.638 0.000 1.187 208 R HN 0.899 nan 8.270 nan 0.000 0.440 209 N N 2.750 121.339 118.700 -0.185 0.000 2.707 209 N HA -0.221 4.528 4.740 0.015 0.000 0.253 209 N C 0.565 176.032 175.510 -0.072 0.000 0.998 209 N CA 1.853 54.845 53.050 -0.096 0.000 0.751 209 N CB -1.012 37.445 38.487 -0.050 0.000 0.920 209 N HN 1.078 nan 8.380 nan 0.000 0.539 210 G N -2.510 106.181 108.800 -0.181 0.000 2.176 210 G HA2 -0.353 3.616 3.960 0.015 0.000 0.253 210 G HA3 -0.353 3.616 3.960 0.015 0.000 0.253 210 G C -0.270 174.360 174.900 -0.449 0.000 0.979 210 G CA 0.484 45.408 45.100 -0.293 0.000 0.641 210 G HN 0.489 nan 8.290 nan 0.000 0.530 211 Y N -0.521 119.578 120.300 -0.336 0.000 2.429 211 Y HA 0.655 5.214 4.550 0.015 0.000 0.342 211 Y C 0.154 175.750 175.900 -0.507 0.000 1.004 211 Y CA -1.232 56.617 58.100 -0.419 0.000 1.075 211 Y CB 1.249 39.406 38.460 -0.504 0.000 1.214 211 Y HN 0.126 nan 8.280 nan 0.000 0.455 212 Y N 2.242 122.516 120.300 -0.044 0.000 2.316 212 Y HA 0.275 4.835 4.550 0.016 0.000 0.331 212 Y C -0.892 175.027 175.900 0.030 0.000 1.083 212 Y CA -0.577 57.576 58.100 0.089 0.000 1.206 212 Y CB 0.334 38.843 38.460 0.082 0.000 1.195 212 Y HN 0.427 nan 8.280 nan 0.000 0.497 213 Y N 3.688 124.228 120.300 0.401 0.000 2.331 213 Y HA 0.371 4.930 4.550 0.015 0.000 0.338 213 Y C -0.530 175.517 175.900 0.245 0.000 0.976 213 Y CA -1.009 57.252 58.100 0.268 0.000 1.137 213 Y CB 1.214 39.831 38.460 0.262 0.000 1.172 213 Y HN 0.441 nan 8.280 nan 0.000 0.478 214 L N 5.396 126.686 121.223 0.111 0.000 2.255 214 L HA 0.541 4.890 4.340 0.015 0.000 0.289 214 L C -1.556 175.251 176.870 -0.106 0.000 1.046 214 L CA -0.414 54.365 54.840 -0.102 0.000 0.816 214 L CB -0.421 41.237 42.059 -0.668 0.000 1.197 214 L HN 0.326 nan 8.230 nan 0.000 0.427 215 F N 5.255 125.245 119.950 0.067 0.000 2.404 215 F HA 0.657 5.192 4.527 0.014 0.000 0.339 215 F C 0.434 176.184 175.800 -0.084 0.000 1.105 215 F CA -0.302 57.693 58.000 -0.008 0.000 1.087 215 F CB 1.595 40.593 39.000 -0.002 0.000 1.143 215 F HN 0.428 nan 8.300 nan 0.000 0.491 216 V N -1.224 118.670 119.914 -0.034 0.000 3.181 216 V HA 0.744 4.873 4.120 0.015 0.000 0.308 216 V C -0.697 175.254 176.094 -0.238 0.000 1.214 216 V CA -0.938 61.297 62.300 -0.108 0.000 1.053 216 V CB 1.813 33.594 31.823 -0.070 0.000 1.069 216 V HN 0.560 nan 8.190 nan 0.000 0.441 217 S N 2.087 117.649 115.700 -0.231 0.000 2.449 217 S HA 0.804 5.283 4.470 0.015 0.000 0.310 217 S C -0.957 173.642 174.600 -0.002 0.000 1.096 217 S CA -0.247 57.739 58.200 -0.356 0.000 1.095 217 S CB 0.764 63.462 63.200 -0.837 0.000 1.007 217 S HN 0.532 nan 8.310 nan 0.000 0.474 218 F N 2.720 122.564 119.950 -0.177 0.000 2.399 218 F HA 0.448 4.984 4.527 0.015 0.000 0.328 218 F C 1.182 176.949 175.800 -0.056 0.000 1.084 218 F CA -0.798 57.122 58.000 -0.132 0.000 1.053 218 F CB 0.371 39.295 39.000 -0.127 0.000 1.209 218 F HN 0.584 nan 8.300 nan 0.000 0.502 219 D N -0.042 120.302 120.400 -0.093 0.000 3.555 219 D HA -0.268 4.381 4.640 0.015 0.000 0.215 219 D C -1.130 174.986 176.300 -0.307 0.000 1.480 219 D CA 0.751 54.447 54.000 -0.506 0.000 1.126 219 D CB -0.833 39.803 40.800 -0.272 0.000 0.676 219 D HN 0.199 nan 8.370 nan 0.000 0.824 220 F N 1.181 121.279 119.950 0.248 0.000 2.444 220 F HA 0.436 4.971 4.527 0.013 0.000 0.342 220 F C 1.173 176.816 175.800 -0.261 0.000 1.121 220 F CA -1.025 57.028 58.000 0.088 0.000 0.997 220 F CB 1.153 40.195 39.000 0.071 0.000 1.130 220 F HN 0.621 nan 8.300 nan 0.000 0.454 221 C N -0.349 118.740 119.300 -0.351 0.000 2.480 221 C HA 0.566 5.035 4.460 0.015 0.000 0.344 221 C C 1.125 176.054 174.990 -0.102 0.000 1.380 221 C CA -0.815 57.914 59.018 -0.482 0.000 2.386 221 C CB 0.633 28.160 27.740 -0.356 0.000 2.210 221 C HN 1.093 nan 8.230 nan 0.000 0.640 222 C N -0.573 118.696 119.300 -0.052 0.000 4.456 222 C HA -0.101 4.368 4.460 0.015 0.000 0.288 222 C C 0.881 175.758 174.990 -0.190 0.000 1.374 222 C CA 1.021 59.982 59.018 -0.095 0.000 1.956 222 C CB -3.460 24.198 27.740 -0.137 0.000 1.255 222 C HN 1.017 nan 8.230 nan 0.000 0.788 223 R N -0.037 120.273 120.500 -0.317 0.000 2.629 223 R HA 0.433 4.782 4.340 0.015 0.000 0.408 223 R C 1.408 177.548 176.300 -0.268 0.000 1.057 223 R CA 0.504 56.467 56.100 -0.228 0.000 1.119 223 R CB 0.630 30.843 30.300 -0.146 0.000 1.403 223 R HN 0.784 nan 8.270 nan 0.000 0.576 224 G N 2.444 111.021 108.800 -0.372 0.000 2.611 224 G HA2 -0.391 3.578 3.960 0.015 0.000 0.301 224 G HA3 -0.391 3.578 3.960 0.015 0.000 0.301 224 G C 0.813 175.601 174.900 -0.186 0.000 1.233 224 G CA 0.463 45.457 45.100 -0.177 0.000 0.993 224 G HN 0.406 nan 8.290 nan 0.000 0.553 225 I N -1.291 119.252 120.570 -0.045 0.000 3.334 225 I HA 0.307 4.486 4.170 0.015 0.000 0.282 225 I C 1.595 177.694 176.117 -0.031 0.000 1.313 225 I CA 1.993 63.289 61.300 -0.006 0.000 1.396 225 I CB -0.219 37.790 38.000 0.015 0.000 1.054 225 I HN 0.481 nan 8.210 nan 0.000 0.495 226 E N 1.205 121.361 120.200 -0.073 0.000 2.463 226 E HA 0.182 4.542 4.350 0.015 0.000 0.193 226 E C 0.318 176.884 176.600 -0.055 0.000 1.041 226 E CA -0.277 56.095 56.400 -0.047 0.000 0.879 226 E CB 0.443 30.117 29.700 -0.043 0.000 0.997 226 E HN 0.422 nan 8.360 nan 0.000 0.478 227 S N 0.742 116.346 115.700 -0.160 0.000 2.572 227 S HA 0.044 4.523 4.470 0.015 0.000 0.279 227 S C 1.023 175.648 174.600 0.042 0.000 1.341 227 S CA 0.144 58.249 58.200 -0.158 0.000 1.043 227 S CB 0.956 63.813 63.200 -0.573 0.000 0.887 227 S HN 0.337 nan 8.310 nan 0.000 0.516 228 T N -1.252 113.386 114.554 0.140 0.000 3.231 228 T HA 0.225 4.584 4.350 0.015 0.000 0.292 228 T C -0.035 174.803 174.700 0.230 0.000 1.001 228 T CA -0.413 61.791 62.100 0.173 0.000 0.920 228 T CB -0.273 68.705 68.868 0.184 0.000 1.140 228 T HN 0.416 nan 8.240 nan 0.000 0.525 229 Y N 4.163 124.544 120.300 0.135 0.000 2.903 229 Y HA 0.258 4.817 4.550 0.014 0.000 0.338 229 Y C 0.806 176.745 175.900 0.064 0.000 1.265 229 Y CA -0.544 57.624 58.100 0.112 0.000 1.532 229 Y CB 0.449 39.012 38.460 0.172 0.000 1.293 229 Y HN 0.491 nan 8.280 nan 0.000 0.609 230 K N 2.880 123.349 120.400 0.115 0.000 2.532 230 K HA 0.667 4.996 4.320 0.015 0.000 0.265 230 K C -1.770 174.709 176.600 -0.203 0.000 0.948 230 K CA -0.889 55.383 56.287 -0.025 0.000 0.842 230 K CB 1.654 34.160 32.500 0.010 0.000 1.392 230 K HN 0.426 nan 8.250 nan 0.000 0.436 231 I N 1.687 122.120 120.570 -0.228 0.000 2.331 231 I HA 0.463 4.642 4.170 0.015 0.000 0.292 231 I C -0.318 175.601 176.117 -0.330 0.000 0.998 231 I CA -0.559 60.573 61.300 -0.281 0.000 1.267 231 I CB 1.703 39.578 38.000 -0.209 0.000 1.386 231 I HN 0.836 nan 8.210 nan 0.000 0.476 232 A N 5.915 128.445 122.820 -0.482 0.000 2.423 232 A HA 0.894 5.224 4.320 0.015 0.000 0.304 232 A C -1.261 176.102 177.584 -0.367 0.000 1.104 232 A CA -0.624 51.074 52.037 -0.565 0.000 0.757 232 A CB 2.167 20.420 19.000 -1.245 0.000 1.313 232 A HN 0.474 nan 8.150 nan 0.000 0.423 233 V N -0.050 119.692 119.914 -0.287 0.000 2.971 233 V HA 0.882 5.012 4.120 0.015 0.000 0.309 233 V C 0.083 176.173 176.094 -0.007 0.000 1.130 233 V CA 0.561 62.702 62.300 -0.265 0.000 0.964 233 V CB 2.256 33.800 31.823 -0.464 0.000 1.029 233 V HN 1.753 nan 8.190 nan 0.000 0.427 234 G N 4.276 113.119 108.800 0.070 0.000 2.766 234 G HA2 0.861 4.830 3.960 0.015 0.000 0.288 234 G HA3 0.861 4.830 3.960 0.015 0.000 0.288 234 G C -1.385 173.653 174.900 0.229 0.000 1.408 234 G CA -0.797 44.467 45.100 0.274 0.000 0.852 234 G HN 1.081 nan 8.290 nan 0.000 0.487 235 R N -1.708 118.889 120.500 0.162 0.000 2.764 235 R HA 0.830 5.179 4.340 0.015 0.000 0.270 235 R C -1.622 174.592 176.300 -0.143 0.000 1.014 235 R CA -0.786 55.208 56.100 -0.177 0.000 0.904 235 R CB 1.767 31.470 30.300 -0.995 0.000 1.236 235 R HN 0.756 nan 8.270 nan 0.000 0.466 236 S N -0.449 115.097 115.700 -0.256 0.000 2.537 236 S HA 0.289 4.768 4.470 0.015 0.000 0.270 236 S C -0.116 174.411 174.600 -0.121 0.000 1.142 236 S CA -0.842 57.168 58.200 -0.318 0.000 0.870 236 S CB 2.059 64.701 63.200 -0.930 0.000 1.112 236 S HN 0.766 nan 8.310 nan 0.000 0.466 237 K N 0.997 121.294 120.400 -0.173 0.000 2.217 237 K HA 0.042 4.371 4.320 0.015 0.000 0.202 237 K C -0.326 176.231 176.600 -0.072 0.000 1.051 237 K CA 0.845 56.959 56.287 -0.288 0.000 0.952 237 K CB 0.007 32.289 32.500 -0.365 0.000 0.736 237 K HN 0.574 nan 8.250 nan 0.000 0.453 238 D N 0.234 120.551 120.400 -0.138 0.000 2.192 238 D HA 0.042 4.691 4.640 0.015 0.000 0.246 238 D C 0.739 176.782 176.300 -0.429 0.000 1.042 238 D CA -0.299 53.587 54.000 -0.189 0.000 0.847 238 D CB 1.977 42.658 40.800 -0.199 0.000 1.186 238 D HN -0.162 nan 8.370 nan 0.000 0.461 239 I N 1.931 122.033 120.570 -0.780 0.000 2.315 239 I HA -0.280 3.899 4.170 0.015 0.000 0.251 239 I C 1.993 177.703 176.117 -0.679 0.000 1.125 239 I CA 1.744 62.376 61.300 -1.115 0.000 1.392 239 I CB -0.060 37.008 38.000 -1.553 0.000 1.065 239 I HN 0.457 nan 8.210 nan 0.000 0.424 240 T N -2.001 112.224 114.554 -0.549 0.000 3.107 240 T HA 0.577 4.937 4.350 0.015 0.000 0.249 240 T C 0.879 175.462 174.700 -0.195 0.000 1.096 240 T CA 0.148 62.044 62.100 -0.340 0.000 1.012 240 T CB -0.594 68.122 68.868 -0.254 0.000 0.977 240 T HN 0.766 nan 8.240 nan 0.000 0.527 241 G N 2.242 110.832 108.800 -0.351 0.000 2.549 241 G HA2 0.047 4.016 3.960 0.015 0.000 0.404 241 G HA3 0.047 4.016 3.960 0.015 0.000 0.404 241 G C -2.989 171.758 174.900 -0.255 0.000 1.292 241 G CA -0.752 44.126 45.100 -0.371 0.000 0.935 241 G HN 0.372 nan 8.290 nan 0.000 0.512 242 P HA 0.406 nan 4.420 nan 0.000 0.276 242 P C -0.919 176.283 177.300 -0.164 0.000 1.235 242 P CA 0.037 63.078 63.100 -0.098 0.000 0.772 242 P CB 0.271 31.949 31.700 -0.036 0.000 0.871 243 Y N 1.721 122.007 120.300 -0.023 0.000 2.436 243 Y HA 0.249 4.809 4.550 0.015 0.000 0.336 243 Y C 0.917 176.832 175.900 0.026 0.000 1.049 243 Y CA 0.227 58.324 58.100 -0.005 0.000 1.294 243 Y CB 0.701 39.152 38.460 -0.015 0.000 1.179 243 Y HN 0.105 nan 8.280 nan 0.000 0.520 244 V N 3.719 123.734 119.914 0.169 0.000 2.823 244 V HA 0.291 4.421 4.120 0.015 0.000 0.312 244 V C -0.391 175.838 176.094 0.225 0.000 1.072 244 V CA -1.111 61.279 62.300 0.150 0.000 0.937 244 V CB 2.099 33.983 31.823 0.102 0.000 1.013 244 V HN 0.789 nan 8.190 nan 0.000 0.430 245 D N 2.296 122.778 120.400 0.135 0.000 2.511 245 D HA 0.251 4.900 4.640 0.015 0.000 0.276 245 D C 0.773 176.992 176.300 -0.135 0.000 1.220 245 D CA -0.550 53.468 54.000 0.029 0.000 1.077 245 D CB 0.774 41.540 40.800 -0.056 0.000 1.126 245 D HN 0.341 nan 8.370 nan 0.000 0.583 246 K N -0.990 119.055 120.400 -0.592 0.000 2.209 246 K HA -0.065 4.265 4.320 0.015 0.000 0.204 246 K C 1.075 177.516 176.600 -0.265 0.000 1.048 246 K CA 1.018 56.899 56.287 -0.676 0.000 0.940 246 K CB -0.340 31.633 32.500 -0.877 0.000 0.729 246 K HN 0.412 nan 8.250 nan 0.000 0.451 247 N N -0.528 118.062 118.700 -0.183 0.000 2.398 247 N HA 0.012 4.761 4.740 0.015 0.000 0.188 247 N C 0.515 176.002 175.510 -0.039 0.000 1.122 247 N CA 0.268 53.261 53.050 -0.095 0.000 0.866 247 N CB 0.848 39.284 38.487 -0.085 0.000 0.970 247 N HN 0.251 nan 8.380 nan 0.000 0.462 248 G N 0.283 109.077 108.800 -0.010 0.000 2.143 248 G HA2 -0.255 3.714 3.960 0.015 0.000 0.249 248 G HA3 -0.255 3.714 3.960 0.015 0.000 0.249 248 G C -0.048 174.865 174.900 0.021 0.000 0.981 248 G CA -0.131 44.983 45.100 0.023 0.000 0.665 248 G HN 0.156 nan 8.290 nan 0.000 0.528 249 V N 1.347 121.269 119.914 0.014 0.000 2.432 249 V HA 0.601 4.730 4.120 0.015 0.000 0.275 249 V C 1.232 177.351 176.094 0.042 0.000 1.043 249 V CA 0.209 62.521 62.300 0.019 0.000 0.925 249 V CB 1.527 33.355 31.823 0.007 0.000 0.985 249 V HN 0.626 nan 8.190 nan 0.000 0.466 250 S N 5.103 120.827 115.700 0.040 0.000 2.552 250 S HA 0.101 4.580 4.470 0.015 0.000 0.289 250 S C 1.215 175.855 174.600 0.066 0.000 1.304 250 S CA -0.248 57.985 58.200 0.056 0.000 1.063 250 S CB 0.249 63.471 63.200 0.038 0.000 0.848 250 S HN 0.667 nan 8.310 nan 0.000 0.499 251 M N 4.417 124.076 119.600 0.098 0.000 2.632 251 M HA -0.034 4.455 4.480 0.015 0.000 0.256 251 M C 1.328 177.663 176.300 0.059 0.000 1.080 251 M CA 0.743 56.101 55.300 0.098 0.000 1.084 251 M CB -0.195 32.473 32.600 0.113 0.000 1.439 251 M HN 0.639 nan 8.290 nan 0.000 0.509 252 M N -0.334 119.293 119.600 0.045 0.000 2.595 252 M HA -0.011 4.478 4.480 0.015 0.000 0.248 252 M C 0.780 177.081 176.300 0.002 0.000 1.119 252 M CA 1.055 56.367 55.300 0.019 0.000 1.079 252 M CB -0.119 32.493 32.600 0.020 0.000 1.472 252 M HN 0.198 nan 8.290 nan 0.000 0.501 253 Q N -0.429 119.374 119.800 0.003 0.000 2.155 253 Q HA 0.385 4.734 4.340 0.015 0.000 0.273 253 Q C 0.898 176.882 176.000 -0.027 0.000 0.857 253 Q CA 0.231 56.026 55.803 -0.014 0.000 1.116 253 Q CB 0.587 29.321 28.738 -0.006 0.000 1.209 253 Q HN 0.624 nan 8.270 nan 0.000 0.460 254 G N 0.049 108.826 108.800 -0.039 0.000 2.176 254 G HA2 -0.250 3.719 3.960 0.015 0.000 0.253 254 G HA3 -0.250 3.719 3.960 0.015 0.000 0.253 254 G C 0.554 175.468 174.900 0.025 0.000 0.979 254 G CA -0.154 44.899 45.100 -0.079 0.000 0.641 254 G HN 0.576 nan 8.290 nan 0.000 0.530 255 G N -0.375 108.465 108.800 0.066 0.000 2.614 255 G HA2 0.690 4.659 3.960 0.015 0.000 0.239 255 G HA3 0.690 4.659 3.960 0.015 0.000 0.239 255 G C 0.551 175.566 174.900 0.193 0.000 1.240 255 G CA 0.661 45.819 45.100 0.097 0.000 0.842 255 G HN 1.847 nan 8.290 nan 0.000 0.584 256 G N -0.760 108.112 108.800 0.120 0.000 2.158 256 G HA2 0.402 4.371 3.960 0.015 0.000 0.238 256 G HA3 0.402 4.371 3.960 0.015 0.000 0.238 256 G C -0.632 174.230 174.900 -0.064 0.000 1.723 256 G CA -0.644 44.474 45.100 0.030 0.000 0.911 256 G HN 0.713 nan 8.290 nan 0.000 0.741 257 T N 3.692 118.159 114.554 -0.145 0.000 2.780 257 T HA 0.457 4.816 4.350 0.015 0.000 0.294 257 T C 1.033 175.624 174.700 -0.181 0.000 0.949 257 T CA -0.357 61.630 62.100 -0.188 0.000 1.074 257 T CB 0.667 69.349 68.868 -0.311 0.000 0.910 257 T HN 0.392 nan 8.240 nan 0.000 0.501 258 I N 4.870 125.351 120.570 -0.147 0.000 2.396 258 I HA 0.088 4.267 4.170 0.015 0.000 0.289 258 I C 0.914 176.963 176.117 -0.112 0.000 1.056 258 I CA -0.308 60.904 61.300 -0.146 0.000 1.365 258 I CB 0.911 38.860 38.000 -0.085 0.000 1.407 258 I HN 0.523 nan 8.210 nan 0.000 0.509 259 L N 4.742 125.896 121.223 -0.115 0.000 2.298 259 L HA 0.250 4.599 4.340 0.015 0.000 0.209 259 L C 0.247 177.073 176.870 -0.074 0.000 1.084 259 L CA 1.436 56.231 54.840 -0.076 0.000 0.816 259 L CB -0.216 41.809 42.059 -0.058 0.000 0.967 259 L HN 0.638 nan 8.230 nan 0.000 0.460 260 D N -1.257 119.090 120.400 -0.087 0.000 2.861 260 D HA 0.153 4.802 4.640 0.015 0.000 0.216 260 D C -0.271 176.000 176.300 -0.049 0.000 1.323 260 D CA -0.022 53.938 54.000 -0.067 0.000 0.917 260 D CB 1.146 41.889 40.800 -0.095 0.000 1.582 260 D HN 0.345 nan 8.370 nan 0.000 0.576 261 E N 2.548 122.742 120.200 -0.011 0.000 2.603 261 E HA 0.478 4.837 4.350 0.015 0.000 0.211 261 E C 1.043 177.678 176.600 0.059 0.000 0.995 261 E CA -0.307 56.106 56.400 0.023 0.000 0.990 261 E CB 0.464 30.181 29.700 0.029 0.000 1.036 261 E HN 0.606 nan 8.360 nan 0.000 0.475 262 G N 1.766 110.602 108.800 0.059 0.000 2.642 262 G HA2 -0.266 3.703 3.960 0.015 0.000 0.231 262 G HA3 -0.266 3.703 3.960 0.015 0.000 0.231 262 G C -0.407 174.550 174.900 0.095 0.000 1.338 262 G CA -0.077 45.086 45.100 0.105 0.000 0.883 262 G HN 0.697 nan 8.290 nan 0.000 0.570 263 N N -2.857 115.910 118.700 0.113 0.000 3.449 263 N HA 0.448 5.197 4.740 0.015 0.000 0.312 263 N C -0.104 175.439 175.510 0.055 0.000 1.557 263 N CA 0.199 53.294 53.050 0.075 0.000 0.864 263 N CB 0.088 38.622 38.487 0.078 0.000 1.799 263 N HN 0.302 nan 8.380 nan 0.000 0.554 264 D N -1.253 119.156 120.400 0.015 0.000 2.363 264 D HA 0.025 4.674 4.640 0.015 0.000 0.220 264 D C 0.902 177.163 176.300 -0.065 0.000 0.994 264 D CA 0.451 54.443 54.000 -0.012 0.000 0.890 264 D CB 0.229 41.018 40.800 -0.018 0.000 0.906 264 D HN 0.374 nan 8.370 nan 0.000 0.530 265 R N -0.783 119.648 120.500 -0.114 0.000 2.164 265 R HA 0.045 4.394 4.340 0.015 0.000 0.198 265 R C -0.286 175.739 176.300 -0.458 0.000 1.028 265 R CA 0.224 56.129 56.100 -0.326 0.000 1.083 265 R CB 0.335 30.389 30.300 -0.409 0.000 1.026 265 R HN 0.019 nan 8.270 nan 0.000 0.514 266 W N 1.809 123.123 121.300 0.022 0.000 2.296 266 W HA 0.488 5.157 4.660 0.015 0.000 0.316 266 W C -0.582 175.973 176.519 0.060 0.000 1.022 266 W CA -0.696 56.666 57.345 0.028 0.000 1.324 266 W CB 0.894 30.351 29.460 -0.005 0.000 1.227 266 W HN -0.095 nan 8.180 nan 0.000 0.409 267 I N 3.226 124.003 120.570 0.345 0.000 2.440 267 I HA 0.409 4.588 4.170 0.015 0.000 0.294 267 I C 1.265 177.617 176.117 0.391 0.000 0.995 267 I CA -0.508 60.962 61.300 0.285 0.000 1.306 267 I CB 1.153 39.283 38.000 0.217 0.000 1.407 267 I HN 0.740 nan 8.210 nan 0.000 0.501 268 G N 5.682 114.666 108.800 0.308 0.000 2.350 268 G HA2 -0.167 3.803 3.960 0.015 0.000 0.298 268 G HA3 -0.167 3.803 3.960 0.015 0.000 0.298 268 G C -2.468 172.681 174.900 0.414 0.000 1.037 268 G CA -0.818 44.523 45.100 0.402 0.000 1.074 268 G HN 0.433 nan 8.290 nan 0.000 0.511 269 P HA 0.524 nan 4.420 nan 0.000 0.276 269 P C 0.691 177.909 177.300 -0.137 0.000 1.230 269 P CA 1.029 64.111 63.100 -0.030 0.000 0.776 269 P CB 1.634 33.280 31.700 -0.089 0.000 0.888 270 G N 1.119 109.690 108.800 -0.381 0.000 2.428 270 G HA2 0.313 4.282 3.960 0.015 0.000 0.304 270 G HA3 0.313 4.282 3.960 0.015 0.000 0.304 270 G C -1.264 173.249 174.900 -0.644 0.000 1.303 270 G CA -0.706 44.023 45.100 -0.618 0.000 0.825 270 G HN 0.623 nan 8.290 nan 0.000 0.484 271 H N -1.205 117.495 119.070 -0.617 0.000 2.631 271 H HA -0.152 4.412 4.556 0.014 0.000 0.322 271 H C 0.696 175.871 175.328 -0.255 0.000 1.035 271 H CA 0.593 56.484 56.048 -0.262 0.000 1.070 271 H CB -1.369 28.405 29.762 0.020 0.000 1.622 271 H HN 1.094 nan 8.280 nan 0.000 0.373 272 C N 1.494 120.653 119.300 -0.235 0.000 2.345 272 C HA 0.992 5.461 4.460 0.015 0.000 0.370 272 C C 0.521 175.226 174.990 -0.475 0.000 1.209 272 C CA -0.065 58.748 59.018 -0.341 0.000 2.133 272 C CB 1.458 28.940 27.740 -0.429 0.000 2.293 272 C HN 0.993 nan 8.230 nan 0.000 0.544 273 A N 0.614 122.937 122.820 -0.829 0.000 2.515 273 A HA 0.805 5.134 4.320 0.015 0.000 0.298 273 A C -1.333 175.265 177.584 -1.643 0.000 1.059 273 A CA -0.442 50.574 52.037 -1.703 0.000 0.698 273 A CB 1.456 19.832 19.000 -1.041 0.000 1.289 273 A HN 1.402 nan 8.150 nan 0.000 0.404 274 V N 1.956 120.652 119.914 -2.029 0.000 2.577 274 V HA 0.602 4.732 4.120 0.015 0.000 0.303 274 V C -1.491 173.956 176.094 -1.078 0.000 1.042 274 V CA -0.371 61.170 62.300 -1.265 0.000 0.872 274 V CB 1.261 32.487 31.823 -0.995 0.000 0.998 274 V HN 0.803 nan 8.190 nan 0.000 0.423 275 Y N 3.577 123.542 120.300 -0.558 0.000 2.545 275 Y HA 0.785 5.344 4.550 0.015 0.000 0.348 275 Y C -0.581 175.052 175.900 -0.445 0.000 1.002 275 Y CA -1.269 56.644 58.100 -0.313 0.000 1.039 275 Y CB 2.028 40.223 38.460 -0.442 0.000 1.271 275 Y HN 0.500 nan 8.280 nan 0.000 0.467 276 F N 0.250 120.406 119.950 0.343 0.000 2.577 276 F HA 0.682 5.217 4.527 0.015 0.000 0.318 276 F C -0.091 175.829 175.800 0.200 0.000 1.065 276 F CA -0.817 57.347 58.000 0.274 0.000 0.929 276 F CB 2.399 41.475 39.000 0.128 0.000 1.237 276 F HN 0.278 nan 8.300 nan 0.000 0.468 277 S N 1.114 116.879 115.700 0.108 0.000 2.689 277 S HA 0.559 5.038 4.470 0.015 0.000 0.274 277 S C 0.137 174.643 174.600 -0.157 0.000 1.176 277 S CA 0.048 58.140 58.200 -0.180 0.000 1.014 277 S CB 0.582 63.339 63.200 -0.739 0.000 1.071 277 S HN 1.356 nan 8.310 nan 0.000 0.478 278 G N 3.188 111.956 108.800 -0.054 0.000 2.660 278 G HA2 -0.314 3.655 3.960 0.015 0.000 0.321 278 G HA3 -0.314 3.655 3.960 0.015 0.000 0.321 278 G C 1.061 175.947 174.900 -0.023 0.000 1.246 278 G CA 1.177 46.252 45.100 -0.042 0.000 1.000 278 G HN 1.852 nan 8.290 nan 0.000 0.550 279 V N 0.379 120.273 119.914 -0.034 0.000 3.596 279 V HA 0.588 4.717 4.120 0.015 0.000 0.289 279 V C 1.145 177.223 176.094 -0.026 0.000 1.336 279 V CA 1.288 63.598 62.300 0.017 0.000 1.137 279 V CB -0.328 31.540 31.823 0.074 0.000 0.966 279 V HN 1.754 nan 8.190 nan 0.000 0.428 280 S N 0.468 116.023 115.700 -0.243 0.000 2.713 280 S HA 0.922 5.401 4.470 0.015 0.000 0.283 280 S C -0.157 174.351 174.600 -0.152 0.000 1.161 280 S CA -0.024 57.748 58.200 -0.712 0.000 0.999 280 S CB 1.887 64.524 63.200 -0.937 0.000 1.039 280 S HN 1.683 nan 8.310 nan 0.000 0.548 281 A N 0.529 123.263 122.820 -0.143 0.000 2.594 281 A HA 0.733 5.063 4.320 0.015 0.000 0.295 281 A C -0.810 176.614 177.584 -0.266 0.000 1.071 281 A CA -1.007 50.972 52.037 -0.097 0.000 0.685 281 A CB 0.907 19.824 19.000 -0.138 0.000 1.285 281 A HN 1.433 nan 8.150 nan 0.000 0.405 282 I N -0.785 119.413 120.570 -0.621 0.000 2.689 282 I HA 0.824 5.003 4.170 0.015 0.000 0.299 282 I C -1.132 174.536 176.117 -0.748 0.000 1.059 282 I CA -1.130 59.681 61.300 -0.814 0.000 1.055 282 I CB 1.861 39.114 38.000 -1.245 0.000 1.243 282 I HN 0.557 nan 8.210 nan 0.000 0.425 283 L N 5.843 126.648 121.223 -0.698 0.000 2.289 283 L HA 0.660 5.009 4.340 0.015 0.000 0.285 283 L C -0.786 175.714 176.870 -0.617 0.000 1.049 283 L CA -0.218 54.223 54.840 -0.666 0.000 0.804 283 L CB 1.550 43.273 42.059 -0.560 0.000 1.195 283 L HN 0.536 nan 8.230 nan 0.000 0.428 284 V N 6.276 125.842 119.914 -0.581 0.000 2.555 284 V HA 0.676 4.806 4.120 0.015 0.000 0.302 284 V C -0.364 175.482 176.094 -0.413 0.000 1.038 284 V CA -0.638 61.392 62.300 -0.451 0.000 0.887 284 V CB 1.635 33.279 31.823 -0.298 0.000 0.991 284 V HN 1.013 nan 8.190 nan 0.000 0.434 285 N N 1.834 120.306 118.700 -0.380 0.000 3.179 285 N HA 0.360 5.110 4.740 0.015 0.000 0.250 285 N C -1.508 173.784 175.510 -0.362 0.000 1.507 285 N CA -0.770 52.057 53.050 -0.371 0.000 0.883 285 N CB 1.884 40.121 38.487 -0.417 0.000 1.435 285 N HN 0.768 nan 8.380 nan 0.000 0.532 286 H N -1.635 117.219 119.070 -0.360 0.000 2.676 286 H HA 0.885 5.449 4.556 0.015 0.000 0.352 286 H C -1.308 173.746 175.328 -0.457 0.000 1.193 286 H CA -0.946 54.813 56.048 -0.482 0.000 1.243 286 H CB 2.011 31.404 29.762 -0.615 0.000 1.751 286 H HN 0.870 nan 8.280 nan 0.000 0.567 287 A N 1.171 123.802 122.820 -0.314 0.000 2.572 287 A HA 0.481 4.810 4.320 0.015 0.000 0.295 287 A C -2.079 175.435 177.584 -0.117 0.000 1.072 287 A CA -0.830 51.101 52.037 -0.177 0.000 0.691 287 A CB 1.239 20.170 19.000 -0.116 0.000 1.291 287 A HN 0.616 nan 8.150 nan 0.000 0.404 288 Y N 1.034 121.492 120.300 0.263 0.000 2.326 288 Y HA 0.355 4.914 4.550 0.015 0.000 0.337 288 Y C 0.335 176.391 175.900 0.260 0.000 1.023 288 Y CA -0.200 58.023 58.100 0.204 0.000 1.143 288 Y CB 1.176 39.720 38.460 0.139 0.000 1.183 288 Y HN 0.648 nan 8.280 nan 0.000 0.485 289 D N 2.871 123.466 120.400 0.326 0.000 2.352 289 D HA 0.195 4.844 4.640 0.015 0.000 0.245 289 D C 0.782 177.076 176.300 -0.010 0.000 1.224 289 D CA 0.126 54.194 54.000 0.112 0.000 0.879 289 D CB 1.342 42.227 40.800 0.141 0.000 1.057 289 D HN 0.740 nan 8.370 nan 0.000 0.491 290 A N 4.256 127.013 122.820 -0.104 0.000 2.121 290 A HA -0.075 4.254 4.320 0.015 0.000 0.218 290 A C 2.024 179.548 177.584 -0.099 0.000 1.154 290 A CA 0.731 52.722 52.037 -0.076 0.000 0.679 290 A CB -0.191 18.755 19.000 -0.091 0.000 0.795 290 A HN 0.702 nan 8.150 nan 0.000 0.458 291 L N -1.945 119.179 121.223 -0.164 0.000 2.592 291 L HA 0.171 4.521 4.340 0.015 0.000 0.227 291 L C 1.116 177.950 176.870 -0.059 0.000 1.127 291 L CA 0.512 55.280 54.840 -0.119 0.000 0.884 291 L CB 0.123 42.080 42.059 -0.170 0.000 1.065 291 L HN 0.263 nan 8.230 nan 0.000 0.457 292 K N 0.827 121.210 120.400 -0.028 0.000 3.146 292 K HA 0.183 4.512 4.320 0.015 0.000 0.168 292 K C -0.200 176.434 176.600 0.057 0.000 1.075 292 K CA -0.201 56.101 56.287 0.025 0.000 0.843 292 K CB 0.048 32.580 32.500 0.053 0.000 1.002 292 K HN -0.016 nan 8.250 nan 0.000 0.597 293 N N 0.986 119.711 118.700 0.041 0.000 2.725 293 N HA -0.207 4.542 4.740 0.015 0.000 0.249 293 N C 0.423 175.982 175.510 0.082 0.000 1.103 293 N CA 1.372 54.455 53.050 0.054 0.000 0.707 293 N CB -1.168 37.355 38.487 0.061 0.000 1.043 293 N HN 0.867 nan 8.380 nan 0.000 0.553 294 G N -0.261 108.596 108.800 0.096 0.000 2.168 294 G HA2 -0.345 3.624 3.960 0.015 0.000 0.257 294 G HA3 -0.345 3.624 3.960 0.015 0.000 0.257 294 G C -0.075 174.963 174.900 0.231 0.000 0.997 294 G CA 0.748 45.946 45.100 0.163 0.000 0.708 294 G HN 0.645 nan 8.290 nan 0.000 0.520 295 E N 1.620 121.922 120.200 0.168 0.000 2.376 295 E HA 0.303 4.663 4.350 0.015 0.000 0.266 295 E C -1.936 174.630 176.600 -0.057 0.000 1.009 295 E CA -1.260 55.215 56.400 0.125 0.000 0.902 295 E CB 0.915 30.723 29.700 0.181 0.000 0.972 295 E HN 0.254 nan 8.360 nan 0.000 0.439 296 P HA 0.044 nan 4.420 nan 0.000 0.276 296 P C -0.895 175.964 177.300 -0.736 0.000 1.235 296 P CA -0.207 62.468 63.100 -0.708 0.000 0.772 296 P CB 1.043 32.171 31.700 -0.953 0.000 0.871 297 T N 3.521 117.794 114.554 -0.469 0.000 2.886 297 T HA 0.288 4.647 4.350 0.015 0.000 0.292 297 T C -0.166 174.285 174.700 -0.416 0.000 1.012 297 T CA -0.597 61.295 62.100 -0.346 0.000 0.982 297 T CB 1.097 69.889 68.868 -0.126 0.000 1.018 297 T HN 0.221 nan 8.240 nan 0.000 0.451 298 L N 3.578 124.571 121.223 -0.384 0.000 2.499 298 L HA 0.256 4.605 4.340 0.015 0.000 0.273 298 L C -0.217 176.394 176.870 -0.432 0.000 1.195 298 L CA 0.840 55.440 54.840 -0.400 0.000 0.882 298 L CB 0.061 41.868 42.059 -0.421 0.000 1.133 298 L HN 0.607 nan 8.230 nan 0.000 0.483 299 Q N 6.177 125.707 119.800 -0.449 0.000 2.356 299 Q HA 0.624 4.973 4.340 0.015 0.000 0.270 299 Q C -1.345 174.402 176.000 -0.423 0.000 1.058 299 Q CA -0.562 54.961 55.803 -0.467 0.000 0.802 299 Q CB 2.592 30.996 28.738 -0.558 0.000 1.303 299 Q HN 0.613 nan 8.270 nan 0.000 0.444 300 I N 2.028 122.359 120.570 -0.399 0.000 2.499 300 I HA 0.531 4.710 4.170 0.015 0.000 0.288 300 I C -0.702 175.039 176.117 -0.626 0.000 1.048 300 I CA -0.614 60.346 61.300 -0.567 0.000 1.062 300 I CB 1.920 39.548 38.000 -0.620 0.000 1.238 300 I HN 0.387 nan 8.210 nan 0.000 0.426 301 R N 5.842 125.920 120.500 -0.704 0.000 2.673 301 R HA 0.482 4.831 4.340 0.015 0.000 0.281 301 R C -2.819 173.118 176.300 -0.605 0.000 0.991 301 R CA -1.847 53.932 56.100 -0.534 0.000 0.896 301 R CB 2.469 32.566 30.300 -0.339 0.000 1.201 301 R HN 0.239 nan 8.270 nan 0.000 0.457 302 P HA -0.006 nan 4.420 nan 0.000 0.268 302 P C -1.021 176.013 177.300 -0.443 0.000 1.205 302 P CA -0.247 62.670 63.100 -0.305 0.000 0.771 302 P CB 0.647 32.327 31.700 -0.033 0.000 0.858 303 L N 4.987 125.912 121.223 -0.496 0.000 2.298 303 L HA 0.430 4.779 4.340 0.015 0.000 0.284 303 L C -0.874 175.562 176.870 -0.723 0.000 1.013 303 L CA -0.775 53.711 54.840 -0.591 0.000 0.824 303 L CB 0.410 42.127 42.059 -0.570 0.000 1.221 303 L HN 0.229 nan 8.230 nan 0.000 0.418 304 Y N 2.834 122.685 120.300 -0.748 0.000 2.458 304 Y HA 0.547 5.106 4.550 0.015 0.000 0.322 304 Y C -0.889 174.482 175.900 -0.882 0.000 1.259 304 Y CA 0.058 57.700 58.100 -0.765 0.000 1.302 304 Y CB 1.393 39.097 38.460 -1.260 0.000 1.314 304 Y HN 0.512 nan 8.280 nan 0.000 0.509 305 W N 1.473 122.815 121.300 0.071 0.000 2.715 305 W HA 0.289 4.957 4.660 0.015 0.000 0.331 305 W C -0.930 175.823 176.519 0.389 0.000 1.031 305 W CA -0.888 56.581 57.345 0.205 0.000 1.237 305 W CB 0.988 30.530 29.460 0.137 0.000 1.378 305 W HN 0.458 nan 8.180 nan 0.000 0.454 306 D N 0.258 121.031 120.400 0.621 0.000 2.414 306 D HA 0.035 4.684 4.640 0.015 0.000 0.251 306 D C 0.879 177.373 176.300 0.324 0.000 1.252 306 D CA -0.035 54.222 54.000 0.428 0.000 0.999 306 D CB 0.820 41.772 40.800 0.254 0.000 1.093 306 D HN 0.311 nan 8.370 nan 0.000 0.515 307 D N -0.659 119.872 120.400 0.219 0.000 2.218 307 D HA -0.127 4.522 4.640 0.015 0.000 0.204 307 D C 0.814 177.216 176.300 0.169 0.000 0.976 307 D CA 1.092 55.196 54.000 0.172 0.000 0.853 307 D CB -0.028 40.844 40.800 0.120 0.000 0.939 307 D HN 0.511 nan 8.370 nan 0.000 0.481 308 E N -0.652 119.673 120.200 0.208 0.000 2.437 308 E HA 0.296 4.656 4.350 0.015 0.000 0.189 308 E C 1.300 177.974 176.600 0.124 0.000 1.054 308 E CA 0.288 56.812 56.400 0.205 0.000 0.874 308 E CB 0.262 30.147 29.700 0.308 0.000 1.011 308 E HN 0.223 nan 8.360 nan 0.000 0.474 309 G N -0.026 108.872 108.800 0.162 0.000 2.176 309 G HA2 -0.278 3.692 3.960 0.015 0.000 0.253 309 G HA3 -0.278 3.692 3.960 0.015 0.000 0.253 309 G C -0.312 174.688 174.900 0.167 0.000 0.979 309 G CA -0.226 44.942 45.100 0.114 0.000 0.641 309 G HN 0.253 nan 8.290 nan 0.000 0.530 310 W N 2.189 123.672 121.300 0.304 0.000 2.272 310 W HA 0.541 5.210 4.660 0.014 0.000 0.318 310 W C -1.407 175.189 176.519 0.128 0.000 1.255 310 W CA -1.973 55.516 57.345 0.239 0.000 1.200 310 W CB 0.876 30.411 29.460 0.125 0.000 1.170 310 W HN -0.013 nan 8.180 nan 0.000 0.549 311 P HA 0.169 nan 4.420 nan 0.000 0.276 311 P C -1.461 175.775 177.300 -0.107 0.000 1.244 311 P CA -0.039 62.687 63.100 -0.623 0.000 0.801 311 P CB 0.994 32.069 31.700 -1.042 0.000 1.006 312 Y N -1.367 118.751 120.300 -0.302 0.000 2.592 312 Y HA 0.591 5.150 4.550 0.015 0.000 0.334 312 Y C -1.561 174.274 175.900 -0.109 0.000 1.136 312 Y CA -1.451 56.563 58.100 -0.142 0.000 1.042 312 Y CB 0.467 38.890 38.460 -0.062 0.000 1.325 312 Y HN 0.088 nan 8.280 nan 0.000 0.457 313 L N 3.489 124.706 121.223 -0.011 0.000 2.399 313 L HA 0.569 4.918 4.340 0.015 0.000 0.266 313 L C 0.653 177.592 176.870 0.115 0.000 1.114 313 L CA -0.670 54.143 54.840 -0.046 0.000 0.804 313 L CB 1.576 43.593 42.059 -0.070 0.000 1.146 313 L HN 0.940 nan 8.230 nan 0.000 0.451 314 S N 1.140 116.904 115.700 0.106 0.000 2.655 314 S HA 0.607 5.086 4.470 0.015 0.000 0.265 314 S C -0.240 174.394 174.600 0.057 0.000 1.240 314 S CA -0.742 57.508 58.200 0.084 0.000 0.986 314 S CB 1.848 65.079 63.200 0.053 0.000 0.985 314 S HN 0.325 nan 8.310 nan 0.000 0.562 315 V N 0.000 119.933 119.914 0.032 0.000 2.409 315 V HA 0.000 4.129 4.120 0.015 0.000 0.244 315 V CA 0.000 62.316 62.300 0.027 0.000 1.235 315 V CB 0.000 31.832 31.823 0.016 0.000 1.184 315 V HN 0.000 nan 8.190 nan 0.000 0.556