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 1jpm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIIRIETSR IAVPLTKPFK TALRTVYTAE SVIVRITYDS GAVGWGEAPP DATA SEQUENCE TLVITGDSMD SIESAIHHVL KPALLGKSLA GYEAILHDIQ HLLTGNMSAK DATA SEQUENCE AAVEMALYDG WAQMCGLPLY QMLGGYRDTL ETDYTVSVNS PEEMAADAEN DATA SEQUENCE YLKQGFQTLK IKVGKDDIAT DIARIQEIRK RVGSAVKLRL DANQGWRPKE DATA SEQUENCE AVTAIRKMED AGLGIELVEQ PVHKDDLAGL KKVTDATDTP IMADESVFTP DATA SEQUENCE RQAFEVLQTR SADLINIKLM KAGGISGAEK INAMAEACGV ECMVGSMIET DATA SEQUENCE KLGITAAAHF AASKRNITRF DFDAPLMLKT DVFNGGITYS GSTISMPGKP DATA SEQUENCE GLGIIGAAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.395 176.300 0.158 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 4.249 124.756 120.400 0.179 0.000 2.203 2 K HA 0.686 5.006 4.320 -0.000 0.000 0.251 2 K C -0.966 175.739 176.600 0.174 0.000 0.944 2 K CA -0.799 55.588 56.287 0.166 0.000 0.829 2 K CB 2.303 34.855 32.500 0.085 0.000 1.125 2 K HN 0.586 nan 8.250 nan 0.000 0.430 3 I N 3.999 124.615 120.570 0.078 0.000 2.471 3 I HA 0.044 4.214 4.170 -0.000 0.000 0.286 3 I C 1.250 177.303 176.117 -0.107 0.000 1.079 3 I CA 0.234 61.447 61.300 -0.146 0.000 1.398 3 I CB 0.405 38.307 38.000 -0.164 0.000 1.403 3 I HN 0.681 nan 8.210 nan 0.000 0.530 4 I N 2.572 123.055 120.570 -0.145 0.000 4.403 4 I HA 0.426 4.596 4.170 -0.000 0.000 0.331 4 I C 0.505 176.562 176.117 -0.100 0.000 1.327 4 I CA -0.225 61.023 61.300 -0.086 0.000 1.175 4 I CB 0.506 38.478 38.000 -0.047 0.000 1.165 4 I HN 0.513 nan 8.210 nan 0.000 0.413 5 R N 1.485 121.894 120.500 -0.152 0.000 2.561 5 R HA 0.696 5.036 4.340 -0.000 0.000 0.266 5 R C -2.098 174.100 176.300 -0.170 0.000 1.091 5 R CA -0.527 55.495 56.100 -0.130 0.000 0.927 5 R CB 2.352 32.589 30.300 -0.105 0.000 1.240 5 R HN 0.238 nan 8.270 nan 0.000 0.449 6 I N 3.209 123.704 120.570 -0.126 0.000 2.500 6 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 6 I C -0.757 175.314 176.117 -0.078 0.000 1.063 6 I CA -0.548 60.671 61.300 -0.135 0.000 1.062 6 I CB 2.183 40.102 38.000 -0.135 0.000 1.223 6 I HN 0.590 nan 8.210 nan 0.000 0.435 7 E N 3.584 123.731 120.200 -0.089 0.000 2.299 7 E HA 0.710 5.060 4.350 -0.000 0.000 0.265 7 E C -0.848 175.736 176.600 -0.026 0.000 0.911 7 E CA -0.845 55.545 56.400 -0.018 0.000 0.789 7 E CB 2.754 32.431 29.700 -0.039 0.000 1.246 7 E HN 0.606 nan 8.360 nan 0.000 0.427 8 T N -1.661 112.929 114.554 0.061 0.000 2.903 8 T HA 0.739 5.089 4.350 -0.000 0.000 0.299 8 T C -0.583 174.174 174.700 0.095 0.000 1.093 8 T CA -0.825 61.308 62.100 0.054 0.000 1.002 8 T CB 1.546 70.433 68.868 0.031 0.000 1.127 8 T HN 0.508 nan 8.240 nan 0.000 0.488 9 S N 0.998 116.754 115.700 0.093 0.000 2.625 9 S HA 0.798 5.268 4.470 -0.000 0.000 0.271 9 S C -1.288 173.371 174.600 0.098 0.000 1.161 9 S CA -1.345 56.910 58.200 0.092 0.000 0.820 9 S CB 1.675 64.929 63.200 0.091 0.000 1.137 9 S HN 0.955 nan 8.310 nan 0.000 0.470 10 R N 0.306 120.855 120.500 0.082 0.000 2.711 10 R HA 0.796 5.136 4.340 -0.000 0.000 0.284 10 R C -0.680 175.663 176.300 0.072 0.000 0.968 10 R CA -0.826 55.322 56.100 0.080 0.000 0.924 10 R CB 1.690 32.028 30.300 0.064 0.000 1.162 10 R HN 0.838 nan 8.270 nan 0.000 0.465 11 I N -2.172 118.445 120.570 0.078 0.000 2.969 11 I HA 0.861 5.031 4.170 -0.000 0.000 0.307 11 I C -1.162 174.990 176.117 0.058 0.000 1.149 11 I CA -1.142 60.194 61.300 0.059 0.000 1.008 11 I CB 2.668 40.708 38.000 0.065 0.000 1.232 11 I HN 0.624 nan 8.210 nan 0.000 0.435 12 A N 4.334 127.178 122.820 0.041 0.000 2.499 12 A HA 0.681 5.001 4.320 -0.000 0.000 0.280 12 A C -1.113 176.493 177.584 0.036 0.000 1.135 12 A CA -0.496 51.566 52.037 0.042 0.000 0.744 12 A CB 1.156 20.175 19.000 0.031 0.000 1.213 12 A HN 0.514 nan 8.150 nan 0.000 0.434 13 V N 5.051 124.994 119.914 0.049 0.000 2.350 13 V HA 0.388 4.508 4.120 -0.000 0.000 0.276 13 V C -2.043 174.081 176.094 0.050 0.000 1.028 13 V CA -1.725 60.601 62.300 0.044 0.000 0.860 13 V CB 1.368 33.224 31.823 0.056 0.000 0.990 13 V HN 0.798 nan 8.190 nan 0.000 0.453 14 P HA 0.102 nan 4.420 nan 0.000 0.264 14 P C -0.432 176.902 177.300 0.058 0.000 1.193 14 P CA 0.055 63.189 63.100 0.056 0.000 0.763 14 P CB 0.864 32.593 31.700 0.048 0.000 0.810 15 L N 2.944 124.205 121.223 0.064 0.000 2.436 15 L HA 0.167 4.507 4.340 -0.000 0.000 0.265 15 L C 2.163 179.066 176.870 0.055 0.000 1.168 15 L CA -0.108 54.770 54.840 0.064 0.000 0.815 15 L CB 0.185 42.290 42.059 0.076 0.000 1.109 15 L HN 0.419 nan 8.230 nan 0.000 0.462 16 T N -2.408 112.177 114.554 0.052 0.000 3.088 16 T HA 0.057 4.407 4.350 -0.000 0.000 0.259 16 T C 0.554 175.282 174.700 0.048 0.000 1.122 16 T CA 0.484 62.613 62.100 0.048 0.000 1.095 16 T CB -0.070 68.826 68.868 0.047 0.000 0.930 16 T HN 0.473 nan 8.240 nan 0.000 0.508 17 K N 2.511 122.942 120.400 0.051 0.000 2.723 17 K HA 0.325 4.645 4.320 -0.000 0.000 0.229 17 K C -3.018 173.610 176.600 0.046 0.000 1.022 17 K CA -1.628 54.687 56.287 0.046 0.000 1.045 17 K CB 1.927 34.461 32.500 0.058 0.000 1.227 17 K HN 0.173 nan 8.250 nan 0.000 0.516 18 P HA 0.019 nan 4.420 nan 0.000 0.267 18 P C -0.724 176.490 177.300 -0.143 0.000 1.200 18 P CA 0.017 62.965 63.100 -0.254 0.000 0.772 18 P CB 0.305 31.660 31.700 -0.576 0.000 0.855 19 F N -0.711 119.126 119.950 -0.189 0.000 2.631 19 F HA 0.723 5.250 4.527 0.000 0.000 0.328 19 F C -0.414 175.307 175.800 -0.131 0.000 1.067 19 F CA -1.513 56.407 58.000 -0.133 0.000 0.969 19 F CB 1.518 40.466 39.000 -0.088 0.000 1.332 19 F HN 0.029 nan 8.300 nan 0.000 0.490 20 K N 0.988 121.486 120.400 0.163 0.000 2.221 20 K HA 0.544 4.864 4.320 -0.000 0.000 0.258 20 K C -0.522 176.179 176.600 0.168 0.000 0.944 20 K CA -0.792 55.535 56.287 0.066 0.000 0.823 20 K CB 2.139 34.653 32.500 0.023 0.000 1.113 20 K HN 0.907 nan 8.250 nan 0.000 0.431 21 T N -1.940 112.676 114.554 0.103 0.000 2.922 21 T HA 0.394 4.744 4.350 -0.000 0.000 0.281 21 T C 1.206 175.942 174.700 0.061 0.000 1.005 21 T CA -0.621 61.546 62.100 0.113 0.000 0.982 21 T CB 1.510 70.442 68.868 0.108 0.000 1.158 21 T HN 0.486 nan 8.240 nan 0.000 0.566 22 A N -0.200 122.651 122.820 0.052 0.000 2.121 22 A HA 0.342 4.662 4.320 -0.000 0.000 0.218 22 A C 2.259 179.861 177.584 0.030 0.000 1.154 22 A CA 1.805 53.864 52.037 0.036 0.000 0.679 22 A CB -1.233 17.787 19.000 0.032 0.000 0.795 22 A HN 1.394 nan 8.150 nan 0.000 0.458 23 L N -1.312 119.930 121.223 0.032 0.000 2.781 23 L HA 0.594 4.934 4.340 -0.000 0.000 0.245 23 L C 0.963 177.847 176.870 0.023 0.000 1.118 23 L CA 0.873 55.728 54.840 0.026 0.000 0.918 23 L CB -0.915 41.160 42.059 0.026 0.000 1.246 23 L HN 0.774 nan 8.230 nan 0.000 0.526 24 R N -2.221 118.291 120.500 0.020 0.000 2.835 24 R HA 0.744 5.084 4.340 -0.000 0.000 0.271 24 R C -0.283 176.008 176.300 -0.015 0.000 1.013 24 R CA 0.059 56.168 56.100 0.014 0.000 0.876 24 R CB 0.350 30.661 30.300 0.018 0.000 1.348 24 R HN 0.335 nan 8.270 nan 0.000 0.453 25 T N 0.671 115.214 114.554 -0.017 0.000 2.779 25 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 25 T C -0.484 174.097 174.700 -0.199 0.000 0.987 25 T CA -0.803 61.220 62.100 -0.129 0.000 0.966 25 T CB 0.974 69.795 68.868 -0.080 0.000 0.933 25 T HN 0.342 nan 8.240 nan 0.000 0.442 26 V N 3.977 123.589 119.914 -0.502 0.000 2.383 26 V HA 0.305 4.425 4.120 -0.000 0.000 0.275 26 V C -0.082 175.644 176.094 -0.614 0.000 1.036 26 V CA -0.263 61.694 62.300 -0.572 0.000 0.889 26 V CB 0.520 31.693 31.823 -1.084 0.000 0.985 26 V HN 0.966 nan 8.190 nan 0.000 0.459 27 Y N 1.924 122.069 120.300 -0.259 0.000 2.483 27 Y HA 0.174 4.724 4.550 0.000 0.000 0.258 27 Y C 1.468 177.306 175.900 -0.103 0.000 1.083 27 Y CA 0.257 58.263 58.100 -0.157 0.000 1.283 27 Y CB 0.577 38.980 38.460 -0.095 0.000 1.178 27 Y HN 0.706 nan 8.280 nan 0.000 0.515 28 T N -1.572 113.016 114.554 0.057 0.000 2.924 28 T HA 0.810 5.160 4.350 -0.000 0.000 0.291 28 T C -0.495 174.232 174.700 0.045 0.000 1.045 28 T CA -0.979 61.151 62.100 0.051 0.000 1.015 28 T CB 2.058 70.957 68.868 0.052 0.000 1.103 28 T HN 0.086 nan 8.240 nan 0.000 0.496 29 A N 2.038 124.902 122.820 0.073 0.000 2.294 29 A HA 0.544 4.864 4.320 -0.000 0.000 0.316 29 A C 0.207 177.843 177.584 0.087 0.000 1.359 29 A CA -0.702 51.394 52.037 0.098 0.000 0.956 29 A CB -0.240 18.825 19.000 0.107 0.000 1.155 29 A HN 0.860 nan 8.150 nan 0.000 0.544 30 E N 1.001 121.251 120.200 0.084 0.000 2.319 30 E HA 0.554 4.904 4.350 -0.000 0.000 0.268 30 E C -0.347 176.306 176.600 0.089 0.000 1.050 30 E CA -0.224 56.223 56.400 0.078 0.000 0.878 30 E CB 1.373 31.113 29.700 0.067 0.000 1.066 30 E HN 0.546 nan 8.360 nan 0.000 0.406 31 S N 0.843 116.599 115.700 0.093 0.000 2.565 31 S HA 0.268 4.738 4.470 -0.000 0.000 0.274 31 S C -1.623 173.041 174.600 0.107 0.000 1.144 31 S CA -0.757 57.505 58.200 0.102 0.000 0.849 31 S CB 1.343 64.618 63.200 0.125 0.000 1.103 31 S HN 0.188 nan 8.310 nan 0.000 0.455 32 V N 5.013 124.986 119.914 0.098 0.000 2.370 32 V HA 0.512 4.632 4.120 -0.000 0.000 0.279 32 V C -0.383 175.782 176.094 0.119 0.000 1.029 32 V CA -0.639 61.718 62.300 0.095 0.000 0.870 32 V CB 1.194 33.056 31.823 0.065 0.000 0.984 32 V HN 0.691 nan 8.190 nan 0.000 0.451 33 I N 5.890 126.552 120.570 0.153 0.000 2.359 33 I HA 0.431 4.601 4.170 -0.000 0.000 0.294 33 I C 0.021 176.219 176.117 0.135 0.000 0.987 33 I CA -0.397 61.032 61.300 0.215 0.000 1.225 33 I CB 1.633 39.849 38.000 0.360 0.000 1.366 33 I HN 0.234 nan 8.210 nan 0.000 0.466 34 V N 7.654 127.630 119.914 0.104 0.000 2.513 34 V HA 0.522 4.642 4.120 -0.000 0.000 0.299 34 V C 0.089 176.128 176.094 -0.091 0.000 1.035 34 V CA -0.814 61.484 62.300 -0.004 0.000 0.889 34 V CB 2.104 33.913 31.823 -0.024 0.000 0.988 34 V HN 0.644 nan 8.190 nan 0.000 0.440 35 R N 4.279 124.651 120.500 -0.214 0.000 2.483 35 R HA 0.642 4.982 4.340 -0.000 0.000 0.303 35 R C -1.317 174.788 176.300 -0.324 0.000 0.987 35 R CA -0.444 55.393 56.100 -0.439 0.000 0.881 35 R CB 1.976 31.930 30.300 -0.577 0.000 1.177 35 R HN 0.619 nan 8.270 nan 0.000 0.451 36 I N 2.313 122.691 120.570 -0.320 0.000 2.354 36 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 36 I C -0.079 175.788 176.117 -0.418 0.000 0.989 36 I CA -0.515 60.573 61.300 -0.354 0.000 1.188 36 I CB 2.203 39.985 38.000 -0.363 0.000 1.342 36 I HN 0.444 nan 8.210 nan 0.000 0.457 37 T N 5.493 119.810 114.554 -0.396 0.000 2.795 37 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 37 T C -0.688 173.802 174.700 -0.350 0.000 0.980 37 T CA -0.287 61.659 62.100 -0.256 0.000 1.012 37 T CB 0.532 69.315 68.868 -0.142 0.000 0.936 37 T HN 0.158 nan 8.240 nan 0.000 0.457 38 Y N 1.440 121.728 120.300 -0.019 0.000 2.457 38 Y HA 0.246 4.796 4.550 -0.000 0.000 0.333 38 Y C 1.639 177.540 175.900 0.000 0.000 1.119 38 Y CA -1.391 56.708 58.100 -0.002 0.000 1.143 38 Y CB 0.756 39.223 38.460 0.012 0.000 1.230 38 Y HN 0.646 nan 8.280 nan 0.000 0.469 39 D N -1.296 119.195 120.400 0.151 0.000 2.403 39 D HA -0.160 4.480 4.640 -0.000 0.000 0.227 39 D C 1.284 177.632 176.300 0.081 0.000 0.995 39 D CA 1.274 55.325 54.000 0.085 0.000 0.928 39 D CB -0.450 40.389 40.800 0.065 0.000 0.887 39 D HN 0.442 nan 8.370 nan 0.000 0.529 40 S N -1.860 113.905 115.700 0.108 0.000 2.524 40 S HA 0.383 4.853 4.470 -0.000 0.000 0.216 40 S C 1.836 176.475 174.600 0.066 0.000 0.987 40 S CA 0.355 58.595 58.200 0.067 0.000 0.909 40 S CB 0.182 63.408 63.200 0.044 0.000 0.781 40 S HN 0.535 nan 8.310 nan 0.000 0.521 41 G N 0.893 109.747 108.800 0.091 0.000 2.238 41 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.217 41 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.217 41 G C 0.327 175.292 174.900 0.107 0.000 0.996 41 G CA -0.159 44.988 45.100 0.079 0.000 0.632 41 G HN 1.230 nan 8.290 nan 0.000 0.503 42 A N -0.142 122.759 122.820 0.135 0.000 2.483 42 A HA 0.626 4.946 4.320 -0.000 0.000 0.238 42 A C 0.286 178.032 177.584 0.269 0.000 1.070 42 A CA 0.825 52.958 52.037 0.159 0.000 0.770 42 A CB 0.913 19.945 19.000 0.054 0.000 1.008 42 A HN 1.212 nan 8.150 nan 0.000 0.497 43 V N 1.561 121.608 119.914 0.223 0.000 2.531 43 V HA 0.619 4.739 4.120 -0.000 0.000 0.301 43 V C 0.710 176.897 176.094 0.155 0.000 1.034 43 V CA -0.015 62.359 62.300 0.125 0.000 0.865 43 V CB 1.819 33.646 31.823 0.008 0.000 0.995 43 V HN 1.231 nan 8.190 nan 0.000 0.424 44 G N 3.106 111.984 108.800 0.129 0.000 2.371 44 G HA2 0.596 4.556 3.960 -0.000 0.000 0.326 44 G HA3 0.596 4.556 3.960 -0.000 0.000 0.326 44 G C -1.619 173.239 174.900 -0.070 0.000 1.127 44 G CA -0.387 44.830 45.100 0.195 0.000 0.885 44 G HN 0.567 nan 8.290 nan 0.000 0.477 45 W N 0.360 121.719 121.300 0.098 0.000 2.689 45 W HA 0.702 5.362 4.660 -0.000 0.000 0.340 45 W C 0.345 176.877 176.519 0.022 0.000 1.060 45 W CA -0.446 56.929 57.345 0.051 0.000 1.218 45 W CB 2.781 32.248 29.460 0.012 0.000 1.410 45 W HN 0.814 nan 8.180 nan 0.000 0.528 46 G N 0.896 109.839 108.800 0.238 0.000 2.690 46 G HA2 0.590 4.550 3.960 -0.000 0.000 0.293 46 G HA3 0.590 4.550 3.960 -0.000 0.000 0.293 46 G C -2.103 172.866 174.900 0.115 0.000 1.399 46 G CA -0.689 44.490 45.100 0.132 0.000 0.890 46 G HN 0.385 nan 8.290 nan 0.000 0.485 47 E N -0.495 119.746 120.200 0.067 0.000 2.340 47 E HA 0.689 5.039 4.350 -0.000 0.000 0.273 47 E C -1.246 175.385 176.600 0.053 0.000 0.891 47 E CA -1.130 55.312 56.400 0.070 0.000 0.757 47 E CB 2.333 32.056 29.700 0.038 0.000 1.231 47 E HN 0.957 nan 8.360 nan 0.000 0.439 48 A N 4.575 127.432 122.820 0.062 0.000 2.497 48 A HA 0.502 4.822 4.320 -0.000 0.000 0.280 48 A C -2.869 174.750 177.584 0.059 0.000 1.065 48 A CA -1.166 50.901 52.037 0.049 0.000 0.781 48 A CB 1.578 20.600 19.000 0.036 0.000 1.289 48 A HN 0.390 nan 8.150 nan 0.000 0.415 49 P HA 0.565 nan 4.420 nan 0.000 0.283 49 P C -2.967 174.369 177.300 0.059 0.000 1.271 49 P CA -1.865 61.275 63.100 0.066 0.000 0.841 49 P CB 1.435 33.176 31.700 0.068 0.000 1.122 50 P HA 0.191 nan 4.420 nan 0.000 0.282 50 P C -0.543 176.795 177.300 0.063 0.000 1.249 50 P CA -0.094 63.042 63.100 0.062 0.000 0.806 50 P CB 0.422 32.160 31.700 0.063 0.000 0.984 51 T N -0.844 113.746 114.554 0.059 0.000 3.583 51 T HA 0.263 4.613 4.350 -0.000 0.000 0.266 51 T C 1.148 175.883 174.700 0.059 0.000 1.296 51 T CA -0.518 61.615 62.100 0.057 0.000 1.668 51 T CB -0.851 68.045 68.868 0.047 0.000 0.832 51 T HN 0.102 nan 8.240 nan 0.000 0.649 52 L N 0.512 121.769 121.223 0.057 0.000 2.129 52 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 52 L C 2.445 179.342 176.870 0.046 0.000 1.087 52 L CA 1.254 56.124 54.840 0.050 0.000 0.757 52 L CB -0.436 41.652 42.059 0.049 0.000 0.896 52 L HN 0.418 nan 8.230 nan 0.000 0.434 53 V N -0.859 119.083 119.914 0.045 0.000 2.725 53 V HA -0.096 4.024 4.120 -0.000 0.000 0.247 53 V C 2.032 178.154 176.094 0.047 0.000 1.058 53 V CA 1.105 63.427 62.300 0.036 0.000 1.080 53 V CB 0.242 32.079 31.823 0.024 0.000 0.713 53 V HN 0.292 nan 8.190 nan 0.000 0.465 54 I N 0.586 121.196 120.570 0.065 0.000 2.429 54 I HA -0.085 4.085 4.170 -0.000 0.000 0.247 54 I C 2.434 178.687 176.117 0.227 0.000 1.099 54 I CA 1.838 63.212 61.300 0.124 0.000 1.422 54 I CB -0.255 37.790 38.000 0.075 0.000 1.112 54 I HN 0.462 nan 8.210 nan 0.000 0.430 55 T N -3.253 111.407 114.554 0.176 0.000 2.978 55 T HA 0.325 4.675 4.350 -0.000 0.000 0.248 55 T C 1.561 176.316 174.700 0.091 0.000 1.018 55 T CA 0.617 62.838 62.100 0.202 0.000 1.026 55 T CB 0.944 69.925 68.868 0.188 0.000 1.032 55 T HN 0.441 nan 8.240 nan 0.000 0.485 56 G N 1.559 110.399 108.800 0.068 0.000 2.175 56 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.244 56 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.244 56 G C -0.432 174.493 174.900 0.042 0.000 0.982 56 G CA -0.003 45.122 45.100 0.042 0.000 0.641 56 G HN 0.592 nan 8.290 nan 0.000 0.527 57 D N 1.327 121.757 120.400 0.051 0.000 2.308 57 D HA 0.534 5.174 4.640 -0.000 0.000 0.251 57 D C 0.812 177.140 176.300 0.047 0.000 1.127 57 D CA 0.893 54.921 54.000 0.046 0.000 0.876 57 D CB 1.631 42.460 40.800 0.048 0.000 1.176 57 D HN 0.543 nan 8.370 nan 0.000 0.446 58 S N 1.378 117.104 115.700 0.044 0.000 2.726 58 S HA 0.330 4.800 4.470 -0.000 0.000 0.308 58 S C 1.332 175.961 174.600 0.049 0.000 1.115 58 S CA -0.782 57.445 58.200 0.046 0.000 0.965 58 S CB 1.659 64.884 63.200 0.042 0.000 1.145 58 S HN 0.219 nan 8.310 nan 0.000 0.532 59 M N 1.208 120.839 119.600 0.051 0.000 2.080 59 M HA -0.108 4.372 4.480 -0.000 0.000 0.260 59 M C 1.214 177.549 176.300 0.058 0.000 1.068 59 M CA 1.735 57.069 55.300 0.055 0.000 1.109 59 M CB -1.599 31.035 32.600 0.055 0.000 1.342 59 M HN 0.708 nan 8.290 nan 0.000 0.405 60 D N 0.343 120.776 120.400 0.056 0.000 2.117 60 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 60 D C 2.130 178.471 176.300 0.067 0.000 0.982 60 D CA 1.842 55.880 54.000 0.063 0.000 0.828 60 D CB -0.266 40.565 40.800 0.052 0.000 0.967 60 D HN 0.426 nan 8.370 nan 0.000 0.464 61 S N 0.557 116.289 115.700 0.053 0.000 2.383 61 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 61 S C 2.288 176.918 174.600 0.050 0.000 1.026 61 S CA 0.460 58.689 58.200 0.049 0.000 0.981 61 S CB -0.618 62.604 63.200 0.036 0.000 0.818 61 S HN 0.211 nan 8.310 nan 0.000 0.472 62 I N 1.792 122.389 120.570 0.045 0.000 2.142 62 I HA -0.159 4.011 4.170 -0.000 0.000 0.240 62 I C 3.046 179.179 176.117 0.026 0.000 1.078 62 I CA 1.779 63.098 61.300 0.032 0.000 1.343 62 I CB -0.381 37.639 38.000 0.033 0.000 1.046 62 I HN 0.381 nan 8.210 nan 0.000 0.405 63 E N 0.010 120.242 120.200 0.053 0.000 2.077 63 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 63 E C 2.297 178.975 176.600 0.130 0.000 0.989 63 E CA 1.512 57.957 56.400 0.075 0.000 0.800 63 E CB -0.049 29.736 29.700 0.141 0.000 0.746 63 E HN 0.304 nan 8.360 nan 0.000 0.452 64 S N 0.101 115.900 115.700 0.164 0.000 2.368 64 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 64 S C 2.056 176.794 174.600 0.229 0.000 1.030 64 S CA 1.185 59.549 58.200 0.272 0.000 0.999 64 S CB -0.117 63.219 63.200 0.227 0.000 0.844 64 S HN 0.340 nan 8.310 nan 0.000 0.459 65 A N 1.302 124.185 122.820 0.106 0.000 1.933 65 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 65 A C 2.101 179.687 177.584 0.003 0.000 1.175 65 A CA 1.452 53.524 52.037 0.058 0.000 0.628 65 A CB -0.692 18.322 19.000 0.022 0.000 0.814 65 A HN 0.643 nan 8.150 nan 0.000 0.444 66 I N -1.417 119.109 120.570 -0.073 0.000 2.252 66 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 66 I C 2.401 178.373 176.117 -0.241 0.000 1.102 66 I CA 1.112 62.298 61.300 -0.189 0.000 1.385 66 I CB -0.538 37.281 38.000 -0.303 0.000 1.064 66 I HN 0.386 nan 8.210 nan 0.000 0.414 67 H N -0.384 118.626 119.070 -0.100 0.000 2.403 67 H HA -0.047 4.509 4.556 0.000 0.000 0.298 67 H C 1.940 177.103 175.328 -0.275 0.000 1.059 67 H CA 1.442 57.357 56.048 -0.221 0.000 1.363 67 H CB -0.149 29.406 29.762 -0.345 0.000 1.410 67 H HN 0.496 nan 8.280 nan 0.000 0.528 68 H N -0.895 118.234 119.070 0.099 0.000 2.547 68 H HA 0.070 4.626 4.556 -0.000 0.000 0.272 68 H C 1.837 177.177 175.328 0.020 0.000 0.971 68 H CA 0.630 56.709 56.048 0.051 0.000 1.245 68 H CB 0.922 30.709 29.762 0.042 0.000 1.440 68 H HN -0.002 nan 8.280 nan 0.000 0.540 69 V N -0.544 119.428 119.914 0.097 0.000 3.054 69 V HA -0.021 4.099 4.120 -0.000 0.000 0.227 69 V C 1.976 178.071 176.094 0.002 0.000 1.252 69 V CA 0.248 62.576 62.300 0.046 0.000 1.279 69 V CB -0.275 31.569 31.823 0.035 0.000 1.118 69 V HN 0.180 nan 8.190 nan 0.000 0.504 70 L N 0.694 121.903 121.223 -0.023 0.000 1.994 70 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 70 L C 2.550 179.387 176.870 -0.056 0.000 1.071 70 L CA 2.214 57.025 54.840 -0.048 0.000 0.745 70 L CB -0.674 41.344 42.059 -0.068 0.000 0.892 70 L HN 0.358 nan 8.230 nan 0.000 0.431 71 K N 0.682 121.040 120.400 -0.069 0.000 1.991 71 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 71 K C -0.459 176.116 176.600 -0.041 0.000 1.049 71 K CA 1.904 58.150 56.287 -0.068 0.000 0.932 71 K CB -0.975 31.484 32.500 -0.068 0.000 0.717 71 K HN 0.177 nan 8.250 nan 0.000 0.441 72 P HA -0.140 nan 4.420 nan 0.000 0.221 72 P C 0.626 177.920 177.300 -0.011 0.000 1.145 72 P CA 1.704 64.798 63.100 -0.010 0.000 0.795 72 P CB 0.021 31.725 31.700 0.007 0.000 0.775 73 A N -0.852 121.959 122.820 -0.015 0.000 2.132 73 A HA 0.112 4.432 4.320 -0.000 0.000 0.213 73 A C 2.232 179.802 177.584 -0.022 0.000 1.154 73 A CA 0.456 52.486 52.037 -0.013 0.000 0.753 73 A CB -0.862 18.132 19.000 -0.011 0.000 0.826 73 A HN 0.123 nan 8.150 nan 0.000 0.469 74 L N -0.581 120.621 121.223 -0.036 0.000 2.408 74 L HA 0.224 4.564 4.340 -0.000 0.000 0.215 74 L C 0.203 177.048 176.870 -0.042 0.000 1.081 74 L CA -0.064 54.751 54.840 -0.043 0.000 0.840 74 L CB -0.310 41.712 42.059 -0.063 0.000 1.002 74 L HN 0.221 nan 8.230 nan 0.000 0.468 75 L N 0.997 122.193 121.223 -0.046 0.000 2.559 75 L HA 0.061 4.401 4.340 -0.000 0.000 0.274 75 L C 1.332 178.187 176.870 -0.025 0.000 1.205 75 L CA 0.915 55.728 54.840 -0.046 0.000 0.907 75 L CB 0.124 42.158 42.059 -0.042 0.000 1.153 75 L HN 0.422 nan 8.230 nan 0.000 0.490 76 G N 1.807 110.595 108.800 -0.019 0.000 2.217 76 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.246 76 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.246 76 G C 0.359 175.268 174.900 0.015 0.000 0.990 76 G CA -0.438 44.662 45.100 -0.000 0.000 0.627 76 G HN 0.454 nan 8.290 nan 0.000 0.522 77 K N 1.144 121.554 120.400 0.016 0.000 2.295 77 K HA 0.522 4.842 4.320 -0.000 0.000 0.270 77 K C 0.305 176.947 176.600 0.070 0.000 1.011 77 K CA 0.117 56.424 56.287 0.033 0.000 0.953 77 K CB 1.454 33.966 32.500 0.021 0.000 0.956 77 K HN 0.276 nan 8.250 nan 0.000 0.477 78 S N 2.380 118.126 115.700 0.077 0.000 2.508 78 S HA 0.251 4.721 4.470 -0.000 0.000 0.284 78 S C 1.268 175.951 174.600 0.138 0.000 1.192 78 S CA -0.731 57.531 58.200 0.104 0.000 1.070 78 S CB 0.393 63.639 63.200 0.077 0.000 1.004 78 S HN 0.515 nan 8.310 nan 0.000 0.493 79 L N 3.883 125.217 121.223 0.184 0.000 2.551 79 L HA 0.039 4.379 4.340 -0.000 0.000 0.228 79 L C 2.403 179.409 176.870 0.227 0.000 1.153 79 L CA 0.735 55.730 54.840 0.258 0.000 0.851 79 L CB -0.730 41.491 42.059 0.270 0.000 0.959 79 L HN 0.830 nan 8.230 nan 0.000 0.451 80 A N 0.210 123.120 122.820 0.151 0.000 2.209 80 A HA 0.099 4.419 4.320 -0.000 0.000 0.212 80 A C 1.537 179.194 177.584 0.121 0.000 1.158 80 A CA 1.054 53.166 52.037 0.124 0.000 0.742 80 A CB -0.366 18.682 19.000 0.080 0.000 0.790 80 A HN 0.387 nan 8.150 nan 0.000 0.472 81 G N -2.165 106.710 108.800 0.125 0.000 4.928 81 G HA2 0.366 4.326 3.960 -0.000 0.000 0.321 81 G HA3 0.366 4.326 3.960 -0.000 0.000 0.321 81 G C 0.306 175.267 174.900 0.101 0.000 1.455 81 G CA -0.237 44.919 45.100 0.093 0.000 1.081 81 G HN 0.218 nan 8.290 nan 0.000 0.569 82 Y N 0.924 121.183 120.300 -0.069 0.000 2.181 82 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 82 Y C 2.535 178.347 175.900 -0.147 0.000 1.146 82 Y CA 1.998 59.990 58.100 -0.180 0.000 1.164 82 Y CB 0.194 38.423 38.460 -0.386 0.000 0.982 82 Y HN 0.497 nan 8.280 nan 0.000 0.515 83 E N -0.019 120.184 120.200 0.005 0.000 2.049 83 E HA -0.259 4.091 4.350 -0.000 0.000 0.198 83 E C 2.264 178.846 176.600 -0.031 0.000 1.007 83 E CA 1.844 58.230 56.400 -0.023 0.000 0.809 83 E CB -0.545 29.162 29.700 0.013 0.000 0.749 83 E HN 0.417 nan 8.360 nan 0.000 0.450 84 A N 0.267 123.075 122.820 -0.020 0.000 1.933 84 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 84 A C 2.351 179.929 177.584 -0.009 0.000 1.175 84 A CA 1.555 53.591 52.037 -0.001 0.000 0.628 84 A CB -0.685 18.311 19.000 -0.006 0.000 0.814 84 A HN 0.380 nan 8.150 nan 0.000 0.444 85 I N -0.390 120.124 120.570 -0.093 0.000 2.179 85 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 85 I C 2.387 178.384 176.117 -0.199 0.000 1.088 85 I CA 1.146 62.354 61.300 -0.154 0.000 1.357 85 I CB -0.379 37.475 38.000 -0.243 0.000 1.051 85 I HN 0.292 nan 8.210 nan 0.000 0.409 86 L N -0.171 120.874 121.223 -0.297 0.000 2.042 86 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 86 L C 2.792 179.613 176.870 -0.081 0.000 1.076 86 L CA 1.475 56.168 54.840 -0.245 0.000 0.749 86 L CB -1.034 40.865 42.059 -0.266 0.000 0.893 86 L HN 0.420 nan 8.230 nan 0.000 0.432 87 H N 0.439 119.474 119.070 -0.058 0.000 2.352 87 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 87 H C 1.653 177.030 175.328 0.082 0.000 1.097 87 H CA 1.977 58.065 56.048 0.067 0.000 1.311 87 H CB 0.173 29.956 29.762 0.034 0.000 1.377 87 H HN 0.368 nan 8.280 nan 0.000 0.504 88 D N 0.556 120.976 120.400 0.034 0.000 2.117 88 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 88 D C 2.531 178.783 176.300 -0.079 0.000 0.982 88 D CA 0.836 54.833 54.000 -0.006 0.000 0.828 88 D CB -0.146 40.663 40.800 0.015 0.000 0.967 88 D HN 0.458 nan 8.370 nan 0.000 0.464 89 I N 1.073 121.580 120.570 -0.105 0.000 2.226 89 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 89 I C 2.289 178.312 176.117 -0.157 0.000 1.100 89 I CA 1.030 62.260 61.300 -0.117 0.000 1.374 89 I CB -0.081 37.845 38.000 -0.123 0.000 1.057 89 I HN -0.052 nan 8.210 nan 0.000 0.413 90 Q N -0.633 119.027 119.800 -0.233 0.000 2.331 90 Q HA -0.045 4.295 4.340 -0.000 0.000 0.203 90 Q C 1.498 177.144 176.000 -0.591 0.000 0.944 90 Q CA 1.109 56.678 55.803 -0.390 0.000 0.892 90 Q CB 0.030 28.494 28.738 -0.456 0.000 0.983 90 Q HN 0.652 nan 8.270 nan 0.000 0.482 91 H N -0.930 117.981 119.070 -0.266 0.000 2.986 91 H HA 0.243 4.799 4.556 -0.000 0.000 0.267 91 H C 1.767 177.012 175.328 -0.139 0.000 1.072 91 H CA -0.116 55.784 56.048 -0.245 0.000 1.202 91 H CB 0.854 30.342 29.762 -0.457 0.000 1.535 91 H HN 0.087 nan 8.280 nan 0.000 0.522 92 L N 1.247 122.451 121.223 -0.031 0.000 2.362 92 L HA 0.006 4.346 4.340 -0.000 0.000 0.219 92 L C 0.678 177.542 176.870 -0.009 0.000 1.134 92 L CA 0.877 55.713 54.840 -0.006 0.000 0.807 92 L CB 0.125 42.177 42.059 -0.012 0.000 0.927 92 L HN 0.128 nan 8.230 nan 0.000 0.447 93 L N -5.473 115.731 121.223 -0.031 0.000 2.582 93 L HA 0.527 4.867 4.340 -0.000 0.000 0.257 93 L C -0.718 176.126 176.870 -0.044 0.000 0.974 93 L CA -0.871 53.954 54.840 -0.025 0.000 0.851 93 L CB 1.775 43.823 42.059 -0.019 0.000 1.424 93 L HN -0.403 nan 8.230 nan 0.000 0.412 94 T N 0.836 115.372 114.554 -0.031 0.000 2.899 94 T HA 0.636 4.986 4.350 -0.000 0.000 0.284 94 T C 0.669 175.346 174.700 -0.038 0.000 1.004 94 T CA 0.807 62.884 62.100 -0.039 0.000 1.043 94 T CB 1.272 70.125 68.868 -0.024 0.000 1.013 94 T HN 1.373 nan 8.240 nan 0.000 0.518 95 G N 2.377 111.152 108.800 -0.042 0.000 2.582 95 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.288 95 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.288 95 G C 0.125 175.014 174.900 -0.018 0.000 1.247 95 G CA 0.172 45.255 45.100 -0.028 0.000 0.972 95 G HN 0.998 nan 8.290 nan 0.000 0.557 96 N N -1.204 117.495 118.700 -0.001 0.000 2.721 96 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 96 N C 1.570 177.082 175.510 0.003 0.000 1.072 96 N CA 1.310 54.362 53.050 0.004 0.000 0.710 96 N CB -0.501 37.982 38.487 -0.006 0.000 0.993 96 N HN 0.514 nan 8.380 nan 0.000 0.547 97 M N -0.581 119.034 119.600 0.024 0.000 2.149 97 M HA -0.078 4.402 4.480 -0.000 0.000 0.261 97 M C 2.111 178.421 176.300 0.016 0.000 1.064 97 M CA 1.366 56.682 55.300 0.028 0.000 1.102 97 M CB -0.959 31.696 32.600 0.091 0.000 1.369 97 M HN 0.115 nan 8.290 nan 0.000 0.408 98 S N 1.002 116.718 115.700 0.027 0.000 2.368 98 S HA -0.021 4.449 4.470 -0.000 0.000 0.224 98 S C 2.165 176.769 174.600 0.008 0.000 1.029 98 S CA 1.237 59.448 58.200 0.019 0.000 0.988 98 S CB -0.405 62.813 63.200 0.031 0.000 0.838 98 S HN 0.578 nan 8.310 nan 0.000 0.462 99 A N 1.961 124.783 122.820 0.003 0.000 1.902 99 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 99 A C 2.048 179.619 177.584 -0.022 0.000 1.181 99 A CA 1.441 53.471 52.037 -0.011 0.000 0.623 99 A CB -0.435 18.556 19.000 -0.014 0.000 0.818 99 A HN 0.446 nan 8.150 nan 0.000 0.443 100 K N -0.234 120.150 120.400 -0.027 0.000 2.097 100 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 100 K C 2.299 178.884 176.600 -0.025 0.000 1.049 100 K CA 1.107 57.370 56.287 -0.040 0.000 0.933 100 K CB -0.326 32.140 32.500 -0.056 0.000 0.717 100 K HN 0.445 nan 8.250 nan 0.000 0.442 101 A N 1.626 124.436 122.820 -0.017 0.000 1.877 101 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 101 A C 2.409 180.000 177.584 0.011 0.000 1.186 101 A CA 1.835 53.866 52.037 -0.010 0.000 0.620 101 A CB -0.760 18.231 19.000 -0.016 0.000 0.822 101 A HN 0.326 nan 8.150 nan 0.000 0.443 102 A N -0.629 122.198 122.820 0.011 0.000 1.908 102 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 102 A C 2.227 179.828 177.584 0.028 0.000 1.181 102 A CA 1.924 53.975 52.037 0.024 0.000 0.627 102 A CB -0.936 18.075 19.000 0.017 0.000 0.818 102 A HN 0.417 nan 8.150 nan 0.000 0.445 103 V N 0.001 119.918 119.914 0.005 0.000 2.427 103 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 103 V C 2.408 178.527 176.094 0.042 0.000 1.051 103 V CA 1.970 64.269 62.300 -0.001 0.000 1.048 103 V CB -0.685 31.114 31.823 -0.040 0.000 0.666 103 V HN 0.582 nan 8.190 nan 0.000 0.456 104 E N -0.412 119.822 120.200 0.057 0.000 2.106 104 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 104 E C 2.252 179.010 176.600 0.263 0.000 0.984 104 E CA 1.347 57.836 56.400 0.148 0.000 0.806 104 E CB -0.154 29.628 29.700 0.136 0.000 0.750 104 E HN 0.552 nan 8.360 nan 0.000 0.458 105 M N 0.277 119.977 119.600 0.166 0.000 2.065 105 M HA -0.190 4.290 4.480 -0.000 0.000 0.259 105 M C 2.492 178.926 176.300 0.223 0.000 1.069 105 M CA 1.739 57.145 55.300 0.176 0.000 1.110 105 M CB -0.304 32.359 32.600 0.106 0.000 1.328 105 M HN 0.080 nan 8.290 nan 0.000 0.405 106 A N -0.262 122.668 122.820 0.182 0.000 2.015 106 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 106 A C 2.049 179.797 177.584 0.273 0.000 1.163 106 A CA 1.188 53.342 52.037 0.195 0.000 0.646 106 A CB -0.645 18.409 19.000 0.091 0.000 0.806 106 A HN 0.435 nan 8.150 nan 0.000 0.448 107 L N -1.988 119.387 121.223 0.254 0.000 2.044 107 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 107 L C 2.234 179.301 176.870 0.329 0.000 1.075 107 L CA 1.773 56.784 54.840 0.285 0.000 0.747 107 L CB -0.619 41.504 42.059 0.106 0.000 0.903 107 L HN 0.444 nan 8.230 nan 0.000 0.435 108 Y N -0.536 119.956 120.300 0.320 0.000 2.352 108 Y HA -0.214 4.336 4.550 -0.000 0.000 0.292 108 Y C 2.436 178.484 175.900 0.246 0.000 1.136 108 Y CA 1.533 59.838 58.100 0.341 0.000 1.227 108 Y CB -0.261 38.353 38.460 0.258 0.000 0.991 108 Y HN 0.324 nan 8.280 nan 0.000 0.545 109 D N -0.489 120.101 120.400 0.318 0.000 2.084 109 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 109 D C 2.427 178.792 176.300 0.108 0.000 0.990 109 D CA 1.652 55.768 54.000 0.193 0.000 0.826 109 D CB -0.584 40.352 40.800 0.227 0.000 0.971 109 D HN 0.332 nan 8.370 nan 0.000 0.453 110 G N -0.619 108.230 108.800 0.082 0.000 2.408 110 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 110 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 110 G C 1.557 176.320 174.900 -0.229 0.000 1.150 110 G CA 0.686 45.603 45.100 -0.305 0.000 0.776 110 G HN 0.365 nan 8.290 nan 0.000 0.542 111 W N 1.875 123.029 121.300 -0.244 0.000 2.358 111 W HA 0.049 4.709 4.660 -0.000 0.000 0.303 111 W C 2.668 179.048 176.519 -0.232 0.000 1.208 111 W CA 1.945 59.099 57.345 -0.318 0.000 1.274 111 W CB -0.285 28.832 29.460 -0.571 0.000 1.138 111 W HN 0.239 nan 8.180 nan 0.000 0.515 112 A N -0.181 122.554 122.820 -0.143 0.000 1.930 112 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 112 A C 1.899 179.332 177.584 -0.253 0.000 1.175 112 A CA 1.781 53.656 52.037 -0.271 0.000 0.627 112 A CB -0.786 18.162 19.000 -0.086 0.000 0.815 112 A HN 0.517 nan 8.150 nan 0.000 0.443 113 Q N -1.298 118.395 119.800 -0.179 0.000 2.167 113 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 113 Q C 2.111 177.993 176.000 -0.198 0.000 0.970 113 Q CA 1.464 57.174 55.803 -0.156 0.000 0.855 113 Q CB -0.239 28.427 28.738 -0.119 0.000 0.911 113 Q HN 0.812 nan 8.270 nan 0.000 0.438 114 M N -0.491 118.952 119.600 -0.260 0.000 2.296 114 M HA -0.114 4.366 4.480 -0.000 0.000 0.265 114 M C 1.126 177.270 176.300 -0.260 0.000 1.064 114 M CA 1.181 56.335 55.300 -0.242 0.000 1.109 114 M CB 0.199 32.657 32.600 -0.236 0.000 1.396 114 M HN 0.233 nan 8.290 nan 0.000 0.430 115 C N 1.004 120.085 119.300 -0.365 0.000 2.791 115 C HA 0.380 4.840 4.460 -0.000 0.000 0.270 115 C C 1.392 176.228 174.990 -0.256 0.000 1.257 115 C CA 0.127 58.931 59.018 -0.357 0.000 1.699 115 C CB -1.176 26.226 27.740 -0.564 0.000 1.904 115 C HN 0.818 nan 8.230 nan 0.000 0.603 116 G N 1.491 110.163 108.800 -0.214 0.000 2.314 116 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.292 116 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.292 116 G C -0.477 174.336 174.900 -0.144 0.000 1.059 116 G CA 0.237 45.247 45.100 -0.150 0.000 0.982 116 G HN 0.544 nan 8.290 nan 0.000 0.505 117 L N -1.161 119.963 121.223 -0.165 0.000 2.469 117 L HA 0.506 4.846 4.340 -0.000 0.000 0.256 117 L C -2.450 174.349 176.870 -0.118 0.000 1.006 117 L CA -2.650 52.100 54.840 -0.150 0.000 0.832 117 L CB 2.702 44.643 42.059 -0.195 0.000 1.421 117 L HN -0.122 nan 8.230 nan 0.000 0.410 118 P HA 0.041 nan 4.420 nan 0.000 0.268 118 P C 0.419 177.714 177.300 -0.008 0.000 1.204 118 P CA -0.314 62.807 63.100 0.035 0.000 0.768 118 P CB 0.698 32.486 31.700 0.147 0.000 0.842 119 L N 5.183 126.393 121.223 -0.023 0.000 2.021 119 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 119 L C 2.160 179.168 176.870 0.230 0.000 1.074 119 L CA 2.033 56.885 54.840 0.020 0.000 0.760 119 L CB -1.754 40.188 42.059 -0.195 0.000 0.889 119 L HN 0.511 nan 8.230 nan 0.000 0.433 120 Y N -1.376 119.182 120.300 0.429 0.000 2.333 120 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 120 Y C 2.259 178.249 175.900 0.150 0.000 1.144 120 Y CA 1.470 59.736 58.100 0.276 0.000 1.228 120 Y CB -0.860 37.704 38.460 0.173 0.000 0.985 120 Y HN 0.357 nan 8.280 nan 0.000 0.542 121 Q N -0.503 118.935 119.800 -0.604 0.000 2.212 121 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 121 Q C 2.163 178.052 176.000 -0.185 0.000 0.950 121 Q CA 1.137 56.639 55.803 -0.503 0.000 0.863 121 Q CB -0.047 28.346 28.738 -0.575 0.000 0.944 121 Q HN 0.547 nan 8.270 nan 0.000 0.465 122 M N 0.277 119.802 119.600 -0.125 0.000 2.213 122 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 122 M C 1.261 177.618 176.300 0.095 0.000 1.062 122 M CA 1.545 56.795 55.300 -0.083 0.000 1.105 122 M CB 0.167 32.680 32.600 -0.145 0.000 1.385 122 M HN 0.113 nan 8.290 nan 0.000 0.417 123 L N -1.735 119.588 121.223 0.168 0.000 2.592 123 L HA 0.305 4.645 4.340 -0.000 0.000 0.227 123 L C 1.381 178.355 176.870 0.173 0.000 1.127 123 L CA 0.438 55.423 54.840 0.242 0.000 0.884 123 L CB -0.280 41.957 42.059 0.297 0.000 1.065 123 L HN 0.605 nan 8.230 nan 0.000 0.457 124 G N -1.519 107.347 108.800 0.109 0.000 3.110 124 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.205 124 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.205 124 G C 0.891 175.849 174.900 0.097 0.000 1.019 124 G CA -0.225 44.940 45.100 0.109 0.000 0.826 124 G HN 0.278 nan 8.290 nan 0.000 0.481 125 G N -0.005 108.841 108.800 0.076 0.000 2.390 125 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.299 125 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.299 125 G C 0.775 175.778 174.900 0.172 0.000 1.002 125 G CA 1.272 46.409 45.100 0.062 0.000 0.979 125 G HN 1.355 nan 8.290 nan 0.000 0.513 126 Y N 0.542 120.908 120.300 0.110 0.000 2.181 126 Y HA -0.013 4.537 4.550 -0.000 0.000 0.288 126 Y C 1.809 177.756 175.900 0.078 0.000 1.146 126 Y CA 2.193 60.339 58.100 0.076 0.000 1.164 126 Y CB 0.227 38.719 38.460 0.055 0.000 0.982 126 Y HN 0.711 nan 8.280 nan 0.000 0.515 127 R N -0.479 120.094 120.500 0.121 0.000 2.774 127 R HA 0.339 4.679 4.340 -0.000 0.000 0.272 127 R C -1.016 175.256 176.300 -0.047 0.000 1.000 127 R CA -0.105 55.987 56.100 -0.014 0.000 0.906 127 R CB 1.080 31.387 30.300 0.012 0.000 1.227 127 R HN 0.095 nan 8.270 nan 0.000 0.468 128 D N -0.697 119.624 120.400 -0.130 0.000 2.433 128 D HA 0.048 4.688 4.640 -0.000 0.000 0.211 128 D C -0.172 175.921 176.300 -0.346 0.000 1.114 128 D CA 0.077 53.897 54.000 -0.300 0.000 0.837 128 D CB 0.813 41.549 40.800 -0.107 0.000 0.984 128 D HN 0.677 nan 8.370 nan 0.000 0.505 129 T N -1.158 113.229 114.554 -0.277 0.000 2.916 129 T HA 0.676 5.026 4.350 -0.000 0.000 0.305 129 T C -0.930 173.583 174.700 -0.312 0.000 1.119 129 T CA -1.027 60.906 62.100 -0.279 0.000 1.008 129 T CB 1.979 70.732 68.868 -0.192 0.000 1.129 129 T HN 0.190 nan 8.240 nan 0.000 0.480 130 L N -1.536 119.459 121.223 -0.379 0.000 2.469 130 L HA 0.824 5.164 4.340 -0.000 0.000 0.256 130 L C -0.724 175.966 176.870 -0.301 0.000 1.006 130 L CA -1.163 53.364 54.840 -0.522 0.000 0.832 130 L CB 1.914 43.222 42.059 -1.252 0.000 1.421 130 L HN 0.899 nan 8.230 nan 0.000 0.410 131 E N 0.533 120.665 120.200 -0.113 0.000 2.156 131 E HA 0.453 4.803 4.350 -0.000 0.000 0.279 131 E C -1.097 175.603 176.600 0.167 0.000 0.965 131 E CA -0.439 55.984 56.400 0.039 0.000 0.789 131 E CB 1.447 31.195 29.700 0.079 0.000 1.098 131 E HN 0.799 nan 8.360 nan 0.000 0.397 132 T N 3.029 117.683 114.554 0.167 0.000 2.929 132 T HA 0.221 4.571 4.350 -0.000 0.000 0.284 132 T C -0.497 174.370 174.700 0.278 0.000 1.014 132 T CA -0.832 61.406 62.100 0.230 0.000 1.051 132 T CB 0.924 69.984 68.868 0.320 0.000 1.028 132 T HN 0.612 nan 8.240 nan 0.000 0.485 133 D N 1.231 121.749 120.400 0.196 0.000 2.432 133 D HA 0.306 4.946 4.640 -0.000 0.000 0.258 133 D C -1.134 175.291 176.300 0.208 0.000 1.146 133 D CA -0.363 53.755 54.000 0.196 0.000 1.015 133 D CB 0.340 41.181 40.800 0.068 0.000 1.107 133 D HN 0.527 nan 8.370 nan 0.000 0.529 134 Y N -1.290 118.992 120.300 -0.029 0.000 2.442 134 Y HA 0.367 4.917 4.550 -0.000 0.000 0.344 134 Y C -0.657 175.103 175.900 -0.234 0.000 0.976 134 Y CA -0.774 57.147 58.100 -0.298 0.000 1.040 134 Y CB 2.285 40.262 38.460 -0.805 0.000 1.228 134 Y HN 0.339 nan 8.280 nan 0.000 0.451 135 T N 5.245 119.363 114.554 -0.727 0.000 2.761 135 T HA 0.317 4.667 4.350 -0.000 0.000 0.296 135 T C -0.639 173.971 174.700 -0.149 0.000 0.934 135 T CA -0.362 61.513 62.100 -0.376 0.000 1.091 135 T CB 0.267 68.899 68.868 -0.394 0.000 0.896 135 T HN 0.378 nan 8.240 nan 0.000 0.515 136 V N 4.543 124.500 119.914 0.071 0.000 2.368 136 V HA 0.175 4.295 4.120 -0.000 0.000 0.266 136 V C 0.729 176.882 176.094 0.098 0.000 1.045 136 V CA -0.604 61.841 62.300 0.242 0.000 0.899 136 V CB 0.795 32.738 31.823 0.199 0.000 1.006 136 V HN 0.958 nan 8.190 nan 0.000 0.470 137 S N 3.930 119.696 115.700 0.109 0.000 2.560 137 S HA 0.202 4.672 4.470 -0.000 0.000 0.284 137 S C 0.244 174.861 174.600 0.027 0.000 1.327 137 S CA -0.483 57.739 58.200 0.038 0.000 1.055 137 S CB 1.094 64.324 63.200 0.050 0.000 0.868 137 S HN 0.496 nan 8.310 nan 0.000 0.506 138 V N 5.167 125.081 119.914 0.000 0.000 2.585 138 V HA 0.223 4.343 4.120 -0.000 0.000 0.296 138 V C 0.593 176.691 176.094 0.007 0.000 1.035 138 V CA 0.338 62.638 62.300 -0.000 0.000 1.084 138 V CB -0.132 31.682 31.823 -0.016 0.000 0.953 138 V HN 0.842 nan 8.190 nan 0.000 0.483 139 N N 0.935 119.640 118.700 0.010 0.000 3.441 139 N HA 0.191 4.931 4.740 -0.000 0.000 0.313 139 N C -0.750 174.766 175.510 0.009 0.000 1.526 139 N CA -0.373 52.682 53.050 0.009 0.000 0.871 139 N CB 1.381 39.874 38.487 0.010 0.000 1.779 139 N HN 0.664 nan 8.380 nan 0.000 0.529 140 S N 1.072 116.776 115.700 0.007 0.000 2.568 140 S HA 0.154 4.624 4.470 -0.000 0.000 0.282 140 S C -1.558 173.046 174.600 0.006 0.000 1.338 140 S CA -0.489 57.715 58.200 0.007 0.000 1.045 140 S CB 0.928 64.131 63.200 0.005 0.000 0.873 140 S HN 0.389 nan 8.310 nan 0.000 0.516 141 P HA -0.190 nan 4.420 nan 0.000 0.218 141 P C 1.256 178.556 177.300 0.000 0.000 1.146 141 P CA 1.565 64.669 63.100 0.007 0.000 0.813 141 P CB 0.116 31.823 31.700 0.010 0.000 0.778 142 E N 1.269 121.468 120.200 -0.002 0.000 2.031 142 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 142 E C 2.218 178.808 176.600 -0.016 0.000 0.994 142 E CA 1.596 57.992 56.400 -0.008 0.000 0.800 142 E CB -0.981 28.716 29.700 -0.006 0.000 0.752 142 E HN 0.243 nan 8.360 nan 0.000 0.447 143 E N -0.629 119.562 120.200 -0.014 0.000 2.106 143 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 143 E C 2.112 178.690 176.600 -0.036 0.000 0.984 143 E CA 1.273 57.659 56.400 -0.023 0.000 0.806 143 E CB -0.116 29.577 29.700 -0.012 0.000 0.750 143 E HN 0.374 nan 8.360 nan 0.000 0.458 144 M N 0.067 119.656 119.600 -0.020 0.000 2.117 144 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 144 M C 2.424 178.702 176.300 -0.037 0.000 1.065 144 M CA 1.427 56.717 55.300 -0.017 0.000 1.114 144 M CB -0.112 32.492 32.600 0.007 0.000 1.361 144 M HN 0.181 nan 8.290 nan 0.000 0.408 145 A N 0.323 123.125 122.820 -0.029 0.000 1.969 145 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 145 A C 2.337 179.884 177.584 -0.062 0.000 1.169 145 A CA 1.786 53.803 52.037 -0.032 0.000 0.635 145 A CB -0.758 18.231 19.000 -0.018 0.000 0.810 145 A HN 0.488 nan 8.150 nan 0.000 0.445 146 A N 0.129 122.904 122.820 -0.076 0.000 1.855 146 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 146 A C 1.823 179.293 177.584 -0.191 0.000 1.191 146 A CA 1.688 53.665 52.037 -0.101 0.000 0.613 146 A CB -0.607 18.346 19.000 -0.079 0.000 0.829 146 A HN 0.428 nan 8.150 nan 0.000 0.442 147 D N 0.259 120.503 120.400 -0.259 0.000 2.104 147 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 147 D C 2.235 178.067 176.300 -0.779 0.000 0.994 147 D CA 1.641 55.289 54.000 -0.587 0.000 0.830 147 D CB -0.495 40.010 40.800 -0.492 0.000 0.959 147 D HN 0.410 nan 8.370 nan 0.000 0.452 148 A N 0.909 123.527 122.820 -0.338 0.000 1.948 148 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 148 A C 2.130 179.660 177.584 -0.091 0.000 1.177 148 A CA 2.074 54.041 52.037 -0.117 0.000 0.636 148 A CB -0.633 18.363 19.000 -0.006 0.000 0.815 148 A HN 0.329 nan 8.150 nan 0.000 0.449 149 E N -0.118 120.011 120.200 -0.118 0.000 2.047 149 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 149 E C 1.805 178.366 176.600 -0.065 0.000 0.987 149 E CA 1.263 57.625 56.400 -0.063 0.000 0.799 149 E CB -0.143 29.522 29.700 -0.059 0.000 0.752 149 E HN 0.632 nan 8.360 nan 0.000 0.449 150 N N 0.002 118.606 118.700 -0.159 0.000 2.084 150 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 150 N C 1.886 177.417 175.510 0.034 0.000 1.030 150 N CA 1.454 54.442 53.050 -0.104 0.000 0.849 150 N CB -0.651 37.725 38.487 -0.184 0.000 1.012 150 N HN 0.412 nan 8.380 nan 0.000 0.423 151 Y N 0.890 121.179 120.300 -0.019 0.000 2.165 151 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 151 Y C 2.500 178.498 175.900 0.164 0.000 1.155 151 Y CA 0.188 58.276 58.100 -0.020 0.000 1.164 151 Y CB -0.266 38.130 38.460 -0.107 0.000 0.978 151 Y HN 0.015 nan 8.280 nan 0.000 0.513 152 L N 1.701 123.075 121.223 0.251 0.000 2.046 152 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 152 L C 2.431 179.374 176.870 0.122 0.000 1.077 152 L CA 2.619 57.566 54.840 0.177 0.000 0.747 152 L CB -1.063 41.060 42.059 0.106 0.000 0.896 152 L HN 0.115 nan 8.230 nan 0.000 0.432 153 K N -0.736 119.720 120.400 0.093 0.000 2.362 153 K HA -0.108 4.212 4.320 -0.000 0.000 0.200 153 K C 1.864 178.504 176.600 0.067 0.000 1.046 153 K CA 1.717 58.039 56.287 0.058 0.000 0.952 153 K CB -0.851 31.670 32.500 0.035 0.000 0.753 153 K HN 0.750 nan 8.250 nan 0.000 0.466 154 Q N -1.726 118.154 119.800 0.134 0.000 2.360 154 Q HA 0.236 4.576 4.340 -0.000 0.000 0.202 154 Q C 0.927 176.902 176.000 -0.042 0.000 0.915 154 Q CA 0.338 56.217 55.803 0.127 0.000 0.943 154 Q CB 0.709 29.622 28.738 0.292 0.000 1.064 154 Q HN 0.729 nan 8.270 nan 0.000 0.511 155 G N 0.591 109.354 108.800 -0.062 0.000 2.184 155 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.206 155 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.206 155 G C -0.243 174.463 174.900 -0.324 0.000 0.995 155 G CA -0.643 44.316 45.100 -0.235 0.000 0.651 155 G HN 0.250 nan 8.290 nan 0.000 0.511 156 F N 2.014 121.982 119.950 0.030 0.000 2.368 156 F HA 0.500 5.027 4.527 -0.000 0.000 0.362 156 F C 1.534 177.379 175.800 0.075 0.000 1.137 156 F CA -0.131 57.904 58.000 0.058 0.000 1.161 156 F CB 1.268 40.299 39.000 0.051 0.000 1.265 156 F HN 0.080 nan 8.300 nan 0.000 0.530 157 Q N 0.850 120.748 119.800 0.164 0.000 2.360 157 Q HA 0.113 4.453 4.340 -0.000 0.000 0.202 157 Q C -0.071 176.008 176.000 0.132 0.000 0.915 157 Q CA 0.416 56.293 55.803 0.124 0.000 0.943 157 Q CB 0.527 29.305 28.738 0.066 0.000 1.064 157 Q HN 0.516 nan 8.270 nan 0.000 0.511 158 T N 1.283 115.941 114.554 0.173 0.000 2.847 158 T HA 0.501 4.851 4.350 -0.000 0.000 0.291 158 T C -0.722 174.079 174.700 0.169 0.000 0.998 158 T CA -0.420 61.763 62.100 0.139 0.000 0.967 158 T CB 0.907 69.840 68.868 0.109 0.000 0.954 158 T HN 0.028 nan 8.240 nan 0.000 0.441 159 L N 2.778 124.081 121.223 0.134 0.000 2.334 159 L HA 0.622 4.962 4.340 -0.000 0.000 0.276 159 L C 0.123 177.031 176.870 0.063 0.000 1.014 159 L CA -1.060 53.859 54.840 0.132 0.000 0.815 159 L CB 1.968 44.129 42.059 0.170 0.000 1.268 159 L HN 0.371 nan 8.230 nan 0.000 0.428 160 K N 3.202 123.615 120.400 0.021 0.000 2.185 160 K HA 0.673 4.993 4.320 -0.000 0.000 0.269 160 K C -1.272 175.314 176.600 -0.024 0.000 0.987 160 K CA -0.463 55.810 56.287 -0.023 0.000 0.865 160 K CB 1.267 33.723 32.500 -0.072 0.000 1.090 160 K HN 0.522 nan 8.250 nan 0.000 0.450 161 I N 3.824 124.380 120.570 -0.023 0.000 2.447 161 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 161 I C -0.695 175.389 176.117 -0.054 0.000 1.023 161 I CA -1.149 60.138 61.300 -0.022 0.000 1.083 161 I CB 1.859 39.864 38.000 0.007 0.000 1.245 161 I HN 0.447 nan 8.210 nan 0.000 0.434 162 K N 7.147 127.503 120.400 -0.073 0.000 2.297 162 K HA 0.533 4.853 4.320 -0.000 0.000 0.286 162 K C -0.768 175.768 176.600 -0.106 0.000 1.053 162 K CA -0.228 55.994 56.287 -0.108 0.000 0.940 162 K CB 0.776 33.205 32.500 -0.119 0.000 1.019 162 K HN 0.477 nan 8.250 nan 0.000 0.475 163 V N 0.444 120.259 119.914 -0.165 0.000 3.119 163 V HA 0.867 4.987 4.120 -0.000 0.000 0.311 163 V C 0.766 176.642 176.094 -0.363 0.000 1.259 163 V CA -0.257 61.938 62.300 -0.175 0.000 1.067 163 V CB 0.965 32.728 31.823 -0.100 0.000 1.123 163 V HN 0.917 nan 8.190 nan 0.000 0.463 164 G N -1.524 107.045 108.800 -0.385 0.000 2.176 164 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.253 164 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.253 164 G C 0.626 175.373 174.900 -0.254 0.000 0.979 164 G CA 1.397 46.115 45.100 -0.637 0.000 0.641 164 G HN 1.580 nan 8.290 nan 0.000 0.530 165 K N -0.239 120.087 120.400 -0.123 0.000 2.108 165 K HA 0.332 4.652 4.320 -0.000 0.000 0.204 165 K C 1.211 177.816 176.600 0.008 0.000 1.036 165 K CA 1.520 57.772 56.287 -0.059 0.000 0.965 165 K CB -0.354 32.112 32.500 -0.057 0.000 0.804 165 K HN 0.433 nan 8.250 nan 0.000 0.454 166 D N 1.308 121.725 120.400 0.029 0.000 2.440 166 D HA 0.185 4.825 4.640 -0.000 0.000 0.269 166 D C -0.534 175.829 176.300 0.104 0.000 1.249 166 D CA -0.008 54.025 54.000 0.055 0.000 1.055 166 D CB 0.277 41.104 40.800 0.044 0.000 1.104 166 D HN 0.564 nan 8.370 nan 0.000 0.561 167 D N -1.174 119.282 120.400 0.093 0.000 2.362 167 D HA 0.054 4.694 4.640 -0.000 0.000 0.242 167 D C 1.377 177.754 176.300 0.128 0.000 1.132 167 D CA -0.393 53.672 54.000 0.108 0.000 0.907 167 D CB 0.720 41.559 40.800 0.065 0.000 1.195 167 D HN 0.276 nan 8.370 nan 0.000 0.429 168 I N 0.824 121.472 120.570 0.130 0.000 2.185 168 I HA -0.364 3.806 4.170 -0.000 0.000 0.246 168 I C 2.433 178.591 176.117 0.068 0.000 1.088 168 I CA 1.798 63.161 61.300 0.105 0.000 1.347 168 I CB -0.578 37.403 38.000 -0.031 0.000 1.041 168 I HN 0.623 nan 8.210 nan 0.000 0.415 169 A N 0.493 123.337 122.820 0.041 0.000 1.940 169 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 169 A C 2.387 179.995 177.584 0.040 0.000 1.176 169 A CA 2.593 54.647 52.037 0.029 0.000 0.631 169 A CB -1.080 17.932 19.000 0.020 0.000 0.814 169 A HN 0.439 nan 8.150 nan 0.000 0.446 170 T N -0.062 114.523 114.554 0.051 0.000 2.857 170 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 170 T C 1.474 176.209 174.700 0.057 0.000 1.048 170 T CA 1.324 63.453 62.100 0.048 0.000 1.139 170 T CB -0.330 68.566 68.868 0.047 0.000 0.874 170 T HN 0.459 nan 8.240 nan 0.000 0.455 171 D N 1.177 121.629 120.400 0.087 0.000 2.097 171 D HA 0.012 4.652 4.640 -0.000 0.000 0.197 171 D C 2.130 178.478 176.300 0.080 0.000 0.984 171 D CA 0.794 54.854 54.000 0.100 0.000 0.826 171 D CB -0.332 40.577 40.800 0.182 0.000 0.973 171 D HN 0.332 nan 8.370 nan 0.000 0.460 172 I N 1.284 121.898 120.570 0.073 0.000 2.208 172 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 172 I C 2.461 178.600 176.117 0.036 0.000 1.097 172 I CA 1.047 62.377 61.300 0.050 0.000 1.363 172 I CB -0.204 37.815 38.000 0.032 0.000 1.051 172 I HN -0.075 nan 8.210 nan 0.000 0.413 173 A N 0.689 123.529 122.820 0.033 0.000 1.930 173 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 173 A C 2.374 179.973 177.584 0.024 0.000 1.175 173 A CA 1.380 53.431 52.037 0.024 0.000 0.627 173 A CB -0.481 18.532 19.000 0.021 0.000 0.815 173 A HN 0.305 nan 8.150 nan 0.000 0.443 174 R N -0.488 120.030 120.500 0.030 0.000 2.062 174 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 174 R C 1.991 178.308 176.300 0.027 0.000 1.136 174 R CA 1.697 57.813 56.100 0.026 0.000 0.948 174 R CB -0.464 29.854 30.300 0.029 0.000 0.845 174 R HN 0.560 nan 8.270 nan 0.000 0.430 175 I N 0.822 121.413 120.570 0.035 0.000 2.286 175 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 175 I C 2.376 178.510 176.117 0.028 0.000 1.115 175 I CA 1.362 62.683 61.300 0.036 0.000 1.392 175 I CB -0.296 37.731 38.000 0.045 0.000 1.065 175 I HN 0.284 nan 8.210 nan 0.000 0.418 176 Q N 0.350 120.165 119.800 0.025 0.000 2.020 176 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 176 Q C 2.175 178.184 176.000 0.015 0.000 0.982 176 Q CA 1.736 57.550 55.803 0.018 0.000 0.838 176 Q CB -0.113 28.634 28.738 0.016 0.000 0.899 176 Q HN 0.296 nan 8.270 nan 0.000 0.423 177 E N 0.901 121.109 120.200 0.014 0.000 2.085 177 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 177 E C 1.663 178.268 176.600 0.008 0.000 0.994 177 E CA 1.176 57.581 56.400 0.009 0.000 0.801 177 E CB -0.208 29.496 29.700 0.007 0.000 0.743 177 E HN 0.343 nan 8.360 nan 0.000 0.453 178 I N 0.069 120.647 120.570 0.013 0.000 2.179 178 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 178 I C 2.396 178.523 176.117 0.017 0.000 1.088 178 I CA 0.954 62.263 61.300 0.014 0.000 1.357 178 I CB -0.263 37.753 38.000 0.026 0.000 1.051 178 I HN 0.055 nan 8.210 nan 0.000 0.409 179 R N 1.349 121.861 120.500 0.019 0.000 2.096 179 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 179 R C 2.055 178.363 176.300 0.013 0.000 1.127 179 R CA 1.215 57.326 56.100 0.018 0.000 0.968 179 R CB -0.592 29.719 30.300 0.018 0.000 0.861 179 R HN 0.414 nan 8.270 nan 0.000 0.440 180 K N -0.067 120.339 120.400 0.010 0.000 2.442 180 K HA -0.064 4.256 4.320 -0.000 0.000 0.198 180 K C 1.993 178.595 176.600 0.004 0.000 1.044 180 K CA 0.735 57.026 56.287 0.006 0.000 0.948 180 K CB 0.133 32.636 32.500 0.005 0.000 0.762 180 K HN -0.007 nan 8.250 nan 0.000 0.472 181 R N -0.130 120.372 120.500 0.004 0.000 2.121 181 R HA 0.018 4.358 4.340 -0.000 0.000 0.206 181 R C 2.132 178.434 176.300 0.004 0.000 1.094 181 R CA 1.095 57.195 56.100 0.000 0.000 1.055 181 R CB 0.103 30.399 30.300 -0.008 0.000 0.964 181 R HN 0.176 nan 8.270 nan 0.000 0.473 182 V N -2.410 117.510 119.914 0.011 0.000 3.644 182 V HA 0.376 4.496 4.120 -0.000 0.000 0.267 182 V C 1.085 177.191 176.094 0.020 0.000 1.277 182 V CA 0.541 62.852 62.300 0.018 0.000 1.096 182 V CB -0.167 31.674 31.823 0.030 0.000 0.828 182 V HN 0.423 nan 8.190 nan 0.000 0.446 183 G N 0.898 109.708 108.800 0.017 0.000 2.578 183 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.275 183 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.275 183 G C 0.851 175.763 174.900 0.021 0.000 1.271 183 G CA 0.657 45.767 45.100 0.016 0.000 0.941 183 G HN 1.650 nan 8.290 nan 0.000 0.564 184 S N -0.190 115.521 115.700 0.018 0.000 2.851 184 S HA 0.590 5.060 4.470 -0.000 0.000 0.227 184 S C 1.943 176.557 174.600 0.023 0.000 0.958 184 S CA 1.216 59.428 58.200 0.020 0.000 0.990 184 S CB -0.348 62.861 63.200 0.016 0.000 0.790 184 S HN 2.102 nan 8.310 nan 0.000 0.509 185 A N 0.500 123.336 122.820 0.026 0.000 2.238 185 A HA 0.499 4.819 4.320 -0.000 0.000 0.208 185 A C 0.862 178.471 177.584 0.041 0.000 1.177 185 A CA 0.814 52.868 52.037 0.030 0.000 0.804 185 A CB -0.461 18.556 19.000 0.028 0.000 0.823 185 A HN 1.204 nan 8.150 nan 0.000 0.482 186 V N -4.769 115.172 119.914 0.045 0.000 3.147 186 V HA 0.554 4.674 4.120 -0.000 0.000 0.306 186 V C -1.005 175.120 176.094 0.052 0.000 1.209 186 V CA -1.482 60.854 62.300 0.060 0.000 1.023 186 V CB 1.643 33.514 31.823 0.081 0.000 1.059 186 V HN 0.106 nan 8.190 nan 0.000 0.435 187 K N 1.849 122.283 120.400 0.057 0.000 2.110 187 K HA 0.767 5.087 4.320 -0.000 0.000 0.263 187 K C -1.337 175.292 176.600 0.049 0.000 0.975 187 K CA -0.620 55.693 56.287 0.044 0.000 0.895 187 K CB 1.867 34.388 32.500 0.036 0.000 1.060 187 K HN 0.635 nan 8.250 nan 0.000 0.448 188 L N 3.531 124.777 121.223 0.038 0.000 2.349 188 L HA 0.471 4.811 4.340 -0.000 0.000 0.278 188 L C -0.290 176.594 176.870 0.023 0.000 0.996 188 L CA -0.702 54.161 54.840 0.038 0.000 0.825 188 L CB 1.595 43.677 42.059 0.040 0.000 1.243 188 L HN 0.428 nan 8.230 nan 0.000 0.412 189 R N 4.119 124.627 120.500 0.014 0.000 2.393 189 R HA 0.715 5.055 4.340 -0.000 0.000 0.310 189 R C -1.055 175.238 176.300 -0.011 0.000 0.968 189 R CA -0.649 55.447 56.100 -0.006 0.000 0.867 189 R CB 1.904 32.189 30.300 -0.025 0.000 1.124 189 R HN 0.490 nan 8.270 nan 0.000 0.450 190 L N 1.538 122.755 121.223 -0.010 0.000 2.334 190 L HA 0.465 4.805 4.340 -0.000 0.000 0.273 190 L C -0.445 176.389 176.870 -0.059 0.000 1.013 190 L CA -0.852 53.975 54.840 -0.022 0.000 0.816 190 L CB 1.756 43.826 42.059 0.019 0.000 1.278 190 L HN 0.490 nan 8.230 nan 0.000 0.431 191 D N 1.023 121.361 120.400 -0.103 0.000 2.473 191 D HA 0.394 5.034 4.640 -0.000 0.000 0.253 191 D C 0.164 176.329 176.300 -0.225 0.000 1.233 191 D CA -0.380 53.537 54.000 -0.139 0.000 0.908 191 D CB 2.244 42.966 40.800 -0.130 0.000 1.170 191 D HN 0.588 nan 8.370 nan 0.000 0.558 192 A N 3.682 126.319 122.820 -0.306 0.000 2.238 192 A HA 0.030 4.350 4.320 -0.000 0.000 0.208 192 A C 0.900 178.241 177.584 -0.405 0.000 1.177 192 A CA -0.089 51.618 52.037 -0.550 0.000 0.804 192 A CB -0.330 18.152 19.000 -0.864 0.000 0.823 192 A HN 0.721 nan 8.150 nan 0.000 0.482 193 N N 0.533 119.080 118.700 -0.254 0.000 2.689 193 N HA -0.246 4.494 4.740 -0.000 0.000 0.263 193 N C -0.318 175.079 175.510 -0.189 0.000 0.987 193 N CA 1.320 54.254 53.050 -0.193 0.000 0.782 193 N CB -1.305 37.075 38.487 -0.178 0.000 0.903 193 N HN 0.785 nan 8.380 nan 0.000 0.547 194 Q N -3.787 115.910 119.800 -0.171 0.000 2.450 194 Q HA -0.259 4.081 4.340 -0.000 0.000 0.255 194 Q C 1.291 177.226 176.000 -0.107 0.000 1.003 194 Q CA 1.131 56.861 55.803 -0.121 0.000 1.097 194 Q CB -1.860 26.780 28.738 -0.164 0.000 1.544 194 Q HN 0.666 nan 8.270 nan 0.000 0.531 195 G N -1.155 107.504 108.800 -0.235 0.000 2.650 195 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.214 195 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.214 195 G C -0.004 174.857 174.900 -0.065 0.000 1.136 195 G CA 0.091 45.054 45.100 -0.227 0.000 0.789 195 G HN 0.232 nan 8.290 nan 0.000 0.536 196 W N -0.016 121.294 121.300 0.017 0.000 2.655 196 W HA 0.669 5.329 4.660 0.000 0.000 0.358 196 W C 0.191 176.727 176.519 0.030 0.000 1.100 196 W CA -1.777 55.580 57.345 0.019 0.000 1.195 196 W CB 0.795 30.262 29.460 0.011 0.000 1.403 196 W HN -0.197 nan 8.180 nan 0.000 0.589 197 R N 1.728 122.392 120.500 0.273 0.000 2.500 197 R HA 0.192 4.532 4.340 -0.000 0.000 0.277 197 R C -1.144 175.232 176.300 0.126 0.000 1.026 197 R CA -1.304 54.888 56.100 0.153 0.000 1.058 197 R CB 0.991 31.348 30.300 0.094 0.000 1.078 197 R HN 0.065 nan 8.270 nan 0.000 0.509 198 P HA -0.283 nan 4.420 nan 0.000 0.214 198 P C 0.722 178.032 177.300 0.018 0.000 1.169 198 P CA 1.694 64.832 63.100 0.063 0.000 0.908 198 P CB 0.210 31.939 31.700 0.049 0.000 0.791 199 K N 0.085 120.486 120.400 0.001 0.000 2.097 199 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 199 K C 2.397 178.953 176.600 -0.075 0.000 1.049 199 K CA 1.616 57.885 56.287 -0.030 0.000 0.933 199 K CB -0.293 32.194 32.500 -0.022 0.000 0.717 199 K HN 0.091 nan 8.250 nan 0.000 0.442 200 E N -0.246 119.908 120.200 -0.077 0.000 2.072 200 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 200 E C 1.746 178.118 176.600 -0.380 0.000 0.985 200 E CA 1.012 57.306 56.400 -0.177 0.000 0.801 200 E CB -0.124 29.516 29.700 -0.099 0.000 0.750 200 E HN 0.394 nan 8.360 nan 0.000 0.452 201 A N 0.731 123.400 122.820 -0.252 0.000 1.898 201 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 201 A C 2.428 179.832 177.584 -0.300 0.000 1.181 201 A CA 1.391 53.228 52.037 -0.333 0.000 0.620 201 A CB -0.734 18.367 19.000 0.168 0.000 0.819 201 A HN 0.224 nan 8.150 nan 0.000 0.442 202 V N -0.079 119.744 119.914 -0.152 0.000 2.287 202 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 202 V C 2.768 178.766 176.094 -0.159 0.000 1.053 202 V CA 2.584 64.816 62.300 -0.113 0.000 1.027 202 V CB -1.317 30.466 31.823 -0.067 0.000 0.646 202 V HN 0.622 nan 8.190 nan 0.000 0.447 203 T N 0.254 114.692 114.554 -0.194 0.000 2.708 203 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 203 T C 2.060 176.613 174.700 -0.244 0.000 1.037 203 T CA 1.679 63.666 62.100 -0.187 0.000 1.146 203 T CB -0.462 68.301 68.868 -0.175 0.000 0.865 203 T HN 0.584 nan 8.240 nan 0.000 0.435 204 A N 1.148 123.714 122.820 -0.424 0.000 1.877 204 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 204 A C 2.302 179.705 177.584 -0.302 0.000 1.186 204 A CA 1.256 52.998 52.037 -0.492 0.000 0.620 204 A CB -0.780 17.544 19.000 -1.127 0.000 0.822 204 A HN 0.530 nan 8.150 nan 0.000 0.443 205 I N -1.151 119.255 120.570 -0.273 0.000 2.315 205 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 205 I C 2.764 178.841 176.117 -0.067 0.000 1.117 205 I CA 1.196 62.437 61.300 -0.097 0.000 1.404 205 I CB -0.343 37.635 38.000 -0.037 0.000 1.071 205 I HN 0.288 nan 8.210 nan 0.000 0.419 206 R N 0.876 121.324 120.500 -0.086 0.000 2.092 206 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 206 R C 2.252 178.521 176.300 -0.053 0.000 1.119 206 R CA 1.048 57.113 56.100 -0.058 0.000 0.970 206 R CB -0.132 30.132 30.300 -0.060 0.000 0.864 206 R HN 0.320 nan 8.270 nan 0.000 0.440 207 K N 0.126 120.483 120.400 -0.072 0.000 2.147 207 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 207 K C 2.051 178.631 176.600 -0.033 0.000 1.049 207 K CA 1.240 57.494 56.287 -0.054 0.000 0.936 207 K CB 0.004 32.463 32.500 -0.069 0.000 0.722 207 K HN 0.166 nan 8.250 nan 0.000 0.446 208 M N 0.743 120.326 119.600 -0.029 0.000 2.099 208 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 208 M C 2.092 178.392 176.300 0.000 0.000 1.067 208 M CA 1.662 56.961 55.300 -0.002 0.000 1.124 208 M CB -0.184 32.428 32.600 0.019 0.000 1.353 208 M HN 0.169 nan 8.290 nan 0.000 0.410 209 E N -0.459 119.738 120.200 -0.005 0.000 2.208 209 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 209 E C 0.914 177.511 176.600 -0.006 0.000 0.988 209 E CA 1.053 57.452 56.400 -0.003 0.000 0.828 209 E CB -0.317 29.381 29.700 -0.004 0.000 0.763 209 E HN 0.416 nan 8.360 nan 0.000 0.478 210 D N 1.201 121.593 120.400 -0.012 0.000 2.312 210 D HA 0.006 4.646 4.640 -0.000 0.000 0.211 210 D C 1.378 177.674 176.300 -0.007 0.000 0.964 210 D CA 1.111 55.104 54.000 -0.012 0.000 0.877 210 D CB 0.212 41.002 40.800 -0.018 0.000 0.924 210 D HN 0.337 nan 8.370 nan 0.000 0.515 211 A N -0.274 122.543 122.820 -0.005 0.000 2.345 211 A HA 0.451 4.771 4.320 -0.000 0.000 0.225 211 A C 1.603 179.189 177.584 0.003 0.000 1.243 211 A CA 0.595 52.632 52.037 -0.001 0.000 0.875 211 A CB -0.209 18.791 19.000 0.001 0.000 0.929 211 A HN 0.143 nan 8.150 nan 0.000 0.502 212 G N -0.166 108.635 108.800 0.003 0.000 2.283 212 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.280 212 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.280 212 G C 0.722 175.628 174.900 0.010 0.000 1.029 212 G CA 0.627 45.730 45.100 0.005 0.000 0.840 212 G HN 0.502 nan 8.290 nan 0.000 0.505 213 L N -0.041 121.189 121.223 0.012 0.000 2.362 213 L HA 0.186 4.526 4.340 -0.000 0.000 0.219 213 L C 2.246 179.128 176.870 0.020 0.000 1.134 213 L CA 0.779 55.630 54.840 0.018 0.000 0.807 213 L CB -0.450 41.624 42.059 0.024 0.000 0.927 213 L HN 1.016 nan 8.230 nan 0.000 0.447 214 G N 1.620 110.430 108.800 0.017 0.000 2.350 214 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.298 214 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.298 214 G C 0.118 175.030 174.900 0.020 0.000 1.037 214 G CA -0.288 44.821 45.100 0.016 0.000 1.074 214 G HN 0.142 nan 8.290 nan 0.000 0.511 215 I N 0.381 120.966 120.570 0.024 0.000 2.618 215 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 215 I C 1.471 177.600 176.117 0.019 0.000 1.146 215 I CA 0.074 61.391 61.300 0.028 0.000 1.425 215 I CB 0.944 38.968 38.000 0.041 0.000 1.383 215 I HN 0.566 nan 8.210 nan 0.000 0.562 216 E N 5.732 125.942 120.200 0.015 0.000 2.047 216 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 216 E C -0.354 176.246 176.600 -0.000 0.000 0.987 216 E CA 1.043 57.446 56.400 0.005 0.000 0.799 216 E CB 0.395 30.095 29.700 0.000 0.000 0.752 216 E HN 0.572 nan 8.360 nan 0.000 0.449 217 L N -3.785 117.440 121.223 0.003 0.000 2.794 217 L HA 0.463 4.803 4.340 -0.000 0.000 0.261 217 L C -1.406 175.471 176.870 0.012 0.000 0.989 217 L CA -1.089 53.752 54.840 0.001 0.000 0.900 217 L CB 1.735 43.782 42.059 -0.021 0.000 1.473 217 L HN -0.334 nan 8.230 nan 0.000 0.414 218 V N 0.550 120.478 119.914 0.023 0.000 2.444 218 V HA 0.527 4.647 4.120 -0.000 0.000 0.294 218 V C -0.258 175.841 176.094 0.009 0.000 1.022 218 V CA -0.325 61.998 62.300 0.037 0.000 0.850 218 V CB 1.444 33.334 31.823 0.112 0.000 0.992 218 V HN 0.868 nan 8.190 nan 0.000 0.426 219 E N 2.710 122.894 120.200 -0.027 0.000 2.283 219 E HA 0.305 4.655 4.350 -0.000 0.000 0.278 219 E C -0.072 176.496 176.600 -0.053 0.000 1.027 219 E CA -0.634 55.738 56.400 -0.046 0.000 0.843 219 E CB 0.750 30.407 29.700 -0.072 0.000 1.062 219 E HN 0.647 nan 8.360 nan 0.000 0.401 220 Q N 3.623 123.403 119.800 -0.034 0.000 2.394 220 Q HA -0.178 4.162 4.340 -0.000 0.000 0.369 220 Q C -1.963 174.016 176.000 -0.036 0.000 1.312 220 Q CA 0.502 56.288 55.803 -0.029 0.000 1.155 220 Q CB -0.092 28.616 28.738 -0.051 0.000 1.311 220 Q HN 0.425 nan 8.270 nan 0.000 0.315 221 P HA -0.099 nan 4.420 nan 0.000 0.219 221 P C 0.493 177.869 177.300 0.126 0.000 1.150 221 P CA 1.506 64.672 63.100 0.111 0.000 0.814 221 P CB 0.105 31.986 31.700 0.302 0.000 0.787 222 V N -3.646 116.331 119.914 0.105 0.000 3.204 222 V HA 0.504 4.624 4.120 -0.000 0.000 0.316 222 V C 0.242 176.386 176.094 0.084 0.000 1.160 222 V CA -1.447 60.926 62.300 0.121 0.000 1.044 222 V CB 0.438 32.342 31.823 0.136 0.000 1.136 222 V HN -0.077 nan 8.190 nan 0.000 0.455 223 H N 1.132 120.226 119.070 0.040 0.000 3.038 223 H HA 0.089 4.645 4.556 -0.000 0.000 0.338 223 H C 1.597 176.942 175.328 0.028 0.000 1.041 223 H CA 1.266 57.330 56.048 0.027 0.000 1.394 223 H CB 1.015 30.792 29.762 0.025 0.000 1.357 223 H HN 0.872 nan 8.280 nan 0.000 0.600 224 K N 1.976 122.252 120.400 -0.206 0.000 2.152 224 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 224 K C 0.499 177.163 176.600 0.106 0.000 1.048 224 K CA 1.986 58.259 56.287 -0.024 0.000 0.933 224 K CB 0.071 32.530 32.500 -0.069 0.000 0.721 224 K HN 0.721 nan 8.250 nan 0.000 0.447 225 D N -0.099 120.455 120.400 0.257 0.000 2.342 225 D HA -0.011 4.629 4.640 -0.000 0.000 0.221 225 D C -0.301 176.070 176.300 0.118 0.000 1.101 225 D CA -0.245 53.849 54.000 0.156 0.000 0.837 225 D CB 0.287 41.162 40.800 0.124 0.000 0.938 225 D HN 0.131 nan 8.370 nan 0.000 0.508 226 D N 0.825 121.310 120.400 0.141 0.000 2.639 226 D HA 0.128 4.768 4.640 -0.000 0.000 0.233 226 D C 1.231 177.575 176.300 0.072 0.000 1.161 226 D CA -0.269 53.785 54.000 0.090 0.000 1.003 226 D CB 0.104 40.966 40.800 0.104 0.000 1.034 226 D HN 0.121 nan 8.370 nan 0.000 0.514 227 L N 1.150 122.408 121.223 0.058 0.000 2.046 227 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 227 L C 2.419 179.312 176.870 0.039 0.000 1.077 227 L CA 1.263 56.132 54.840 0.047 0.000 0.747 227 L CB -0.500 41.584 42.059 0.042 0.000 0.896 227 L HN 0.311 nan 8.230 nan 0.000 0.432 228 A N 0.514 123.354 122.820 0.034 0.000 1.940 228 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 228 A C 2.403 180.005 177.584 0.030 0.000 1.176 228 A CA 1.844 53.897 52.037 0.027 0.000 0.631 228 A CB -1.184 17.828 19.000 0.021 0.000 0.814 228 A HN 0.460 nan 8.150 nan 0.000 0.446 229 G N -0.446 108.378 108.800 0.040 0.000 2.402 229 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.216 229 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.216 229 G C 1.472 176.404 174.900 0.052 0.000 1.162 229 G CA 1.072 46.200 45.100 0.047 0.000 0.777 229 G HN 0.462 nan 8.290 nan 0.000 0.539 230 L N 0.863 122.119 121.223 0.055 0.000 2.017 230 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 230 L C 2.673 179.566 176.870 0.039 0.000 1.073 230 L CA 2.488 57.359 54.840 0.053 0.000 0.745 230 L CB -0.499 41.589 42.059 0.049 0.000 0.894 230 L HN 0.263 nan 8.230 nan 0.000 0.432 231 K N -0.358 120.060 120.400 0.030 0.000 2.057 231 K HA -0.273 4.047 4.320 -0.000 0.000 0.207 231 K C 2.321 178.932 176.600 0.017 0.000 1.049 231 K CA 1.825 58.124 56.287 0.019 0.000 0.931 231 K CB -0.203 32.306 32.500 0.014 0.000 0.714 231 K HN 0.347 nan 8.250 nan 0.000 0.440 232 K N 0.429 120.842 120.400 0.020 0.000 2.032 232 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 232 K C 1.827 178.436 176.600 0.015 0.000 1.048 232 K CA 1.750 58.047 56.287 0.015 0.000 0.927 232 K CB -0.044 32.465 32.500 0.017 0.000 0.712 232 K HN 0.041 nan 8.250 nan 0.000 0.441 233 V N 1.086 121.016 119.914 0.026 0.000 2.343 233 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 233 V C 2.245 178.352 176.094 0.023 0.000 1.051 233 V CA 2.270 64.588 62.300 0.029 0.000 1.036 233 V CB -0.697 31.161 31.823 0.059 0.000 0.654 233 V HN 0.477 nan 8.190 nan 0.000 0.451 234 T N -0.174 114.393 114.554 0.022 0.000 2.708 234 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 234 T C 1.512 176.216 174.700 0.006 0.000 1.037 234 T CA 1.728 63.836 62.100 0.014 0.000 1.146 234 T CB -0.352 68.522 68.868 0.011 0.000 0.865 234 T HN 0.478 nan 8.240 nan 0.000 0.435 235 D N 0.792 121.194 120.400 0.004 0.000 2.363 235 D HA 0.196 4.836 4.640 -0.000 0.000 0.220 235 D C 1.656 177.955 176.300 -0.003 0.000 0.994 235 D CA 0.296 54.296 54.000 -0.000 0.000 0.890 235 D CB 0.004 40.803 40.800 -0.001 0.000 0.906 235 D HN 0.431 nan 8.370 nan 0.000 0.530 236 A N 0.124 122.943 122.820 -0.003 0.000 2.343 236 A HA 0.180 4.500 4.320 -0.000 0.000 0.223 236 A C 1.088 178.666 177.584 -0.011 0.000 1.214 236 A CA 0.197 52.229 52.037 -0.008 0.000 0.900 236 A CB 0.164 19.157 19.000 -0.012 0.000 0.942 236 A HN 0.215 nan 8.150 nan 0.000 0.507 237 T N -3.888 110.662 114.554 -0.006 0.000 2.942 237 T HA 0.493 4.843 4.350 -0.000 0.000 0.289 237 T C -0.382 174.316 174.700 -0.003 0.000 1.044 237 T CA -0.467 61.630 62.100 -0.006 0.000 1.023 237 T CB 1.707 70.576 68.868 0.000 0.000 1.123 237 T HN -0.010 nan 8.240 nan 0.000 0.512 238 D N 0.695 121.093 120.400 -0.003 0.000 2.360 238 D HA 0.113 4.753 4.640 -0.000 0.000 0.210 238 D C 0.222 176.522 176.300 0.000 0.000 1.047 238 D CA 0.391 54.389 54.000 -0.003 0.000 0.854 238 D CB 0.345 41.142 40.800 -0.004 0.000 0.936 238 D HN 0.549 nan 8.370 nan 0.000 0.514 239 T N 3.655 118.212 114.554 0.005 0.000 2.869 239 T HA 0.221 4.571 4.350 -0.000 0.000 0.295 239 T C -2.321 172.385 174.700 0.009 0.000 0.987 239 T CA -1.195 60.911 62.100 0.010 0.000 1.109 239 T CB 1.802 70.683 68.868 0.021 0.000 0.932 239 T HN -0.005 nan 8.240 nan 0.000 0.518 240 P HA 0.235 nan 4.420 nan 0.000 0.271 240 P C -0.819 176.484 177.300 0.005 0.000 1.216 240 P CA -0.406 62.693 63.100 -0.002 0.000 0.776 240 P CB 0.559 32.251 31.700 -0.013 0.000 0.881 241 I N 3.964 124.537 120.570 0.006 0.000 2.362 241 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 241 I C 0.527 176.643 176.117 -0.001 0.000 0.994 241 I CA -0.772 60.536 61.300 0.014 0.000 1.158 241 I CB 1.100 39.115 38.000 0.026 0.000 1.315 241 I HN 0.382 nan 8.210 nan 0.000 0.451 242 M N 5.570 125.165 119.600 -0.008 0.000 2.205 242 M HA 0.638 5.118 4.480 -0.000 0.000 0.344 242 M C -0.362 175.927 176.300 -0.018 0.000 1.085 242 M CA -0.529 54.757 55.300 -0.023 0.000 1.001 242 M CB 1.555 34.129 32.600 -0.043 0.000 1.626 242 M HN 0.698 nan 8.290 nan 0.000 0.442 243 A N 3.583 126.395 122.820 -0.013 0.000 2.363 243 A HA 0.338 4.658 4.320 -0.000 0.000 0.270 243 A C -0.310 177.265 177.584 -0.016 0.000 1.121 243 A CA -0.331 51.705 52.037 -0.002 0.000 0.800 243 A CB 0.474 19.482 19.000 0.013 0.000 1.052 243 A HN 0.962 nan 8.150 nan 0.000 0.493 244 D N 0.727 121.117 120.400 -0.017 0.000 3.028 244 D HA 0.031 4.671 4.640 -0.000 0.000 0.205 244 D C 1.185 177.474 176.300 -0.017 0.000 1.489 244 D CA 0.336 54.308 54.000 -0.046 0.000 1.452 244 D CB -0.255 40.502 40.800 -0.071 0.000 1.052 244 D HN 0.405 nan 8.370 nan 0.000 0.221 245 E N 0.158 120.367 120.200 0.016 0.000 2.333 245 E HA 0.003 4.353 4.350 -0.000 0.000 0.198 245 E C 1.824 178.587 176.600 0.273 0.000 1.007 245 E CA 0.624 57.128 56.400 0.174 0.000 0.845 245 E CB -0.091 29.683 29.700 0.124 0.000 0.766 245 E HN 0.046 nan 8.360 nan 0.000 0.507 246 S N -0.529 115.254 115.700 0.140 0.000 2.489 246 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 246 S C 0.316 175.015 174.600 0.166 0.000 0.995 246 S CA 0.213 58.489 58.200 0.126 0.000 0.934 246 S CB 0.430 63.675 63.200 0.074 0.000 0.771 246 S HN -0.047 nan 8.310 nan 0.000 0.522 247 V N 2.012 122.042 119.914 0.194 0.000 2.380 247 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 247 V C -0.465 175.770 176.094 0.235 0.000 1.015 247 V CA -0.428 61.984 62.300 0.187 0.000 0.834 247 V CB 1.267 33.144 31.823 0.090 0.000 1.009 247 V HN 0.223 nan 8.190 nan 0.000 0.428 248 F N 1.667 121.618 119.950 0.001 0.000 2.480 248 F HA 0.175 4.702 4.527 -0.000 0.000 0.280 248 F C 1.699 177.493 175.800 -0.010 0.000 1.002 248 F CA 0.866 58.861 58.000 -0.008 0.000 1.325 248 F CB 0.142 39.133 39.000 -0.014 0.000 1.134 248 F HN 0.535 nan 8.300 nan 0.000 0.646 249 T N -1.641 113.043 114.554 0.217 0.000 2.936 249 T HA 0.316 4.666 4.350 -0.000 0.000 0.282 249 T C -1.901 172.856 174.700 0.095 0.000 1.003 249 T CA -1.991 60.176 62.100 0.112 0.000 1.005 249 T CB 1.848 70.764 68.868 0.080 0.000 1.097 249 T HN -0.188 nan 8.240 nan 0.000 0.532 250 P HA -0.057 nan 4.420 nan 0.000 0.221 250 P C 1.383 178.763 177.300 0.133 0.000 1.150 250 P CA 0.709 63.868 63.100 0.098 0.000 0.800 250 P CB 0.140 31.887 31.700 0.079 0.000 0.787 251 R N 1.160 121.717 120.500 0.096 0.000 2.092 251 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 251 R C 2.326 178.715 176.300 0.148 0.000 1.119 251 R CA 1.732 57.888 56.100 0.094 0.000 0.970 251 R CB -1.366 28.956 30.300 0.037 0.000 0.864 251 R HN 0.165 nan 8.270 nan 0.000 0.440 252 Q N -0.543 119.329 119.800 0.121 0.000 2.172 252 Q HA 0.048 4.388 4.340 -0.000 0.000 0.200 252 Q C 2.047 178.125 176.000 0.130 0.000 0.964 252 Q CA 1.290 57.164 55.803 0.119 0.000 0.855 252 Q CB -0.088 28.715 28.738 0.109 0.000 0.918 252 Q HN 0.455 nan 8.270 nan 0.000 0.444 253 A N 0.765 123.666 122.820 0.136 0.000 1.877 253 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 253 A C 1.856 179.509 177.584 0.116 0.000 1.186 253 A CA 1.032 53.135 52.037 0.110 0.000 0.620 253 A CB -0.833 18.231 19.000 0.107 0.000 0.822 253 A HN 0.427 nan 8.150 nan 0.000 0.443 254 F N 0.755 120.724 119.950 0.032 0.000 2.120 254 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 254 F C 2.284 178.098 175.800 0.024 0.000 1.095 254 F CA 2.343 60.359 58.000 0.027 0.000 1.249 254 F CB -0.075 38.941 39.000 0.027 0.000 0.995 254 F HN 0.346 nan 8.300 nan 0.000 0.480 255 E N 0.041 120.386 120.200 0.241 0.000 2.072 255 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 255 E C 2.123 178.744 176.600 0.034 0.000 0.985 255 E CA 1.664 58.151 56.400 0.145 0.000 0.801 255 E CB -0.616 29.169 29.700 0.141 0.000 0.750 255 E HN 0.259 nan 8.360 nan 0.000 0.452 256 V N 0.616 120.549 119.914 0.031 0.000 2.343 256 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 256 V C 2.432 178.502 176.094 -0.040 0.000 1.051 256 V CA 1.711 64.015 62.300 0.006 0.000 1.036 256 V CB -0.452 31.384 31.823 0.022 0.000 0.654 256 V HN 0.297 nan 8.190 nan 0.000 0.451 257 L N -0.429 120.743 121.223 -0.084 0.000 2.056 257 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 257 L C 2.640 179.401 176.870 -0.181 0.000 1.078 257 L CA 1.840 56.599 54.840 -0.135 0.000 0.749 257 L CB -0.678 41.272 42.059 -0.180 0.000 0.901 257 L HN 0.395 nan 8.230 nan 0.000 0.433 258 Q N 0.319 119.960 119.800 -0.264 0.000 2.096 258 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 258 Q C 1.917 177.856 176.000 -0.103 0.000 0.982 258 Q CA 2.430 58.088 55.803 -0.242 0.000 0.850 258 Q CB -0.045 28.552 28.738 -0.234 0.000 0.901 258 Q HN 0.578 nan 8.270 nan 0.000 0.422 259 T N -3.017 111.501 114.554 -0.061 0.000 3.107 259 T HA 0.191 4.541 4.350 -0.000 0.000 0.249 259 T C 0.175 174.858 174.700 -0.028 0.000 1.096 259 T CA 0.138 62.222 62.100 -0.027 0.000 1.012 259 T CB -0.044 68.822 68.868 -0.003 0.000 0.977 259 T HN 0.412 nan 8.240 nan 0.000 0.527 260 R N 0.567 121.042 120.500 -0.043 0.000 3.333 260 R HA -0.138 4.202 4.340 -0.000 0.000 0.256 260 R C 0.798 177.088 176.300 -0.017 0.000 1.010 260 R CA 0.542 56.622 56.100 -0.034 0.000 0.680 260 R CB -2.508 27.773 30.300 -0.031 0.000 1.102 260 R HN 0.393 nan 8.270 nan 0.000 0.440 261 S N -0.854 114.839 115.700 -0.011 0.000 2.527 261 S HA 0.276 4.746 4.470 -0.000 0.000 0.222 261 S C 0.674 175.277 174.600 0.005 0.000 0.985 261 S CA 0.523 58.725 58.200 0.003 0.000 0.921 261 S CB 0.684 63.892 63.200 0.013 0.000 0.772 261 S HN 0.631 nan 8.310 nan 0.000 0.529 262 A N 0.344 123.163 122.820 -0.003 0.000 2.587 262 A HA 0.565 4.885 4.320 -0.000 0.000 0.293 262 A C -0.440 177.136 177.584 -0.013 0.000 1.087 262 A CA -0.632 51.404 52.037 -0.003 0.000 0.692 262 A CB 0.777 19.777 19.000 0.001 0.000 1.291 262 A HN 0.039 nan 8.150 nan 0.000 0.407 263 D N -0.043 120.350 120.400 -0.013 0.000 2.271 263 D HA 0.175 4.815 4.640 -0.000 0.000 0.206 263 D C 0.291 176.574 176.300 -0.029 0.000 0.967 263 D CA 1.294 55.281 54.000 -0.020 0.000 0.867 263 D CB 0.269 41.059 40.800 -0.018 0.000 0.960 263 D HN 0.439 nan 8.370 nan 0.000 0.509 264 L N -0.085 121.120 121.223 -0.030 0.000 2.403 264 L HA 0.521 4.861 4.340 -0.000 0.000 0.253 264 L C -0.814 176.036 176.870 -0.035 0.000 1.045 264 L CA -0.872 53.944 54.840 -0.041 0.000 0.845 264 L CB 2.810 44.836 42.059 -0.055 0.000 1.447 264 L HN -0.293 nan 8.230 nan 0.000 0.411 265 I N 0.831 121.377 120.570 -0.040 0.000 2.533 265 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 265 I C -0.888 175.204 176.117 -0.042 0.000 1.056 265 I CA -0.350 60.933 61.300 -0.028 0.000 1.057 265 I CB 2.235 40.231 38.000 -0.007 0.000 1.240 265 I HN 0.589 nan 8.210 nan 0.000 0.423 266 N N 6.932 125.604 118.700 -0.047 0.000 2.437 266 N HA 0.513 5.253 4.740 -0.000 0.000 0.259 266 N C -1.080 174.403 175.510 -0.045 0.000 0.983 266 N CA -0.499 52.514 53.050 -0.062 0.000 0.937 266 N CB 0.990 39.428 38.487 -0.081 0.000 1.122 266 N HN 0.463 nan 8.380 nan 0.000 0.499 267 I N 2.920 123.487 120.570 -0.005 0.000 2.385 267 I HA 0.292 4.462 4.170 -0.000 0.000 0.294 267 I C -0.106 176.025 176.117 0.023 0.000 0.988 267 I CA -0.445 60.870 61.300 0.026 0.000 1.265 267 I CB 1.377 39.464 38.000 0.145 0.000 1.388 267 I HN 0.340 nan 8.210 nan 0.000 0.480 268 K N 5.836 126.208 120.400 -0.047 0.000 2.482 268 K HA 0.408 4.728 4.320 -0.000 0.000 0.251 268 K C 0.426 176.978 176.600 -0.080 0.000 0.936 268 K CA -0.721 55.540 56.287 -0.044 0.000 0.791 268 K CB 2.643 35.075 32.500 -0.114 0.000 1.213 268 K HN 0.523 nan 8.250 nan 0.000 0.428 269 L N 1.686 122.882 121.223 -0.043 0.000 2.079 269 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 269 L C 2.020 178.845 176.870 -0.075 0.000 1.081 269 L CA 1.316 56.107 54.840 -0.083 0.000 0.752 269 L CB -0.350 41.675 42.059 -0.058 0.000 0.896 269 L HN 0.726 nan 8.230 nan 0.000 0.433 270 M N -0.142 119.421 119.600 -0.062 0.000 2.159 270 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 270 M C 2.153 178.413 176.300 -0.066 0.000 1.063 270 M CA 1.705 56.976 55.300 -0.049 0.000 1.110 270 M CB -0.857 31.720 32.600 -0.038 0.000 1.374 270 M HN 0.221 nan 8.290 nan 0.000 0.411 271 K N -0.221 120.071 120.400 -0.180 0.000 2.062 271 K HA 0.051 4.371 4.320 -0.000 0.000 0.205 271 K C 1.876 178.456 176.600 -0.033 0.000 1.051 271 K CA 1.266 57.379 56.287 -0.290 0.000 0.941 271 K CB -0.145 31.840 32.500 -0.857 0.000 0.719 271 K HN 0.263 nan 8.250 nan 0.000 0.440 272 A N 0.601 123.376 122.820 -0.075 0.000 2.208 272 A HA 0.170 4.490 4.320 -0.000 0.000 0.209 272 A C 1.325 178.884 177.584 -0.042 0.000 1.161 272 A CA 0.794 52.807 52.037 -0.040 0.000 0.782 272 A CB -0.392 18.551 19.000 -0.095 0.000 0.816 272 A HN 0.423 nan 8.150 nan 0.000 0.477 273 G N -2.256 106.523 108.800 -0.035 0.000 2.176 273 G HA2 0.259 4.219 3.960 -0.000 0.000 0.252 273 G HA3 0.259 4.219 3.960 -0.000 0.000 0.252 273 G C 1.176 176.042 174.900 -0.057 0.000 1.024 273 G CA 0.656 45.733 45.100 -0.039 0.000 0.755 273 G HN 2.366 nan 8.290 nan 0.000 0.507 274 G N -1.617 107.135 108.800 -0.079 0.000 2.331 274 G HA2 0.161 4.121 3.960 -0.000 0.000 0.479 274 G HA3 0.161 4.121 3.960 -0.000 0.000 0.479 274 G C 0.638 175.408 174.900 -0.215 0.000 1.262 274 G CA -0.102 44.940 45.100 -0.096 0.000 1.029 274 G HN 0.784 nan 8.290 nan 0.000 0.487 275 I N 1.286 121.684 120.570 -0.287 0.000 2.584 275 I HA -0.046 4.124 4.170 -0.000 0.000 0.255 275 I C 3.043 178.889 176.117 -0.452 0.000 1.145 275 I CA 1.838 62.793 61.300 -0.575 0.000 1.462 275 I CB -0.248 37.212 38.000 -0.900 0.000 1.102 275 I HN 0.650 nan 8.210 nan 0.000 0.433 276 S N 1.080 116.691 115.700 -0.150 0.000 2.368 276 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 276 S C 2.158 176.718 174.600 -0.066 0.000 1.030 276 S CA 1.274 59.473 58.200 -0.001 0.000 0.999 276 S CB -1.297 61.965 63.200 0.104 0.000 0.844 276 S HN 0.455 nan 8.310 nan 0.000 0.459 277 G N 1.323 110.065 108.800 -0.097 0.000 2.408 277 G HA2 0.161 4.121 3.960 -0.000 0.000 0.217 277 G HA3 0.161 4.121 3.960 -0.000 0.000 0.217 277 G C 1.678 176.510 174.900 -0.114 0.000 1.150 277 G CA 0.718 45.773 45.100 -0.076 0.000 0.776 277 G HN 0.784 nan 8.290 nan 0.000 0.542 278 A N 0.854 123.510 122.820 -0.274 0.000 1.902 278 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 278 A C 2.135 179.602 177.584 -0.196 0.000 1.181 278 A CA 1.893 53.696 52.037 -0.390 0.000 0.623 278 A CB -0.388 18.015 19.000 -0.995 0.000 0.818 278 A HN 0.436 nan 8.150 nan 0.000 0.443 279 E N -0.238 119.839 120.200 -0.205 0.000 2.077 279 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 279 E C 2.080 178.769 176.600 0.149 0.000 0.989 279 E CA 1.337 57.841 56.400 0.172 0.000 0.800 279 E CB -0.143 29.643 29.700 0.143 0.000 0.746 279 E HN 0.589 nan 8.360 nan 0.000 0.452 280 K N 0.460 120.905 120.400 0.075 0.000 2.026 280 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 280 K C 2.209 178.870 176.600 0.101 0.000 1.048 280 K CA 1.082 57.420 56.287 0.086 0.000 0.929 280 K CB -0.165 32.374 32.500 0.065 0.000 0.713 280 K HN 0.133 nan 8.250 nan 0.000 0.439 281 I N 1.724 122.348 120.570 0.091 0.000 2.127 281 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 281 I C 2.539 178.721 176.117 0.109 0.000 1.075 281 I CA 1.232 62.590 61.300 0.097 0.000 1.334 281 I CB -0.502 37.546 38.000 0.079 0.000 1.040 281 I HN 0.346 nan 8.210 nan 0.000 0.405 282 N N 1.385 120.180 118.700 0.158 0.000 2.104 282 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 282 N C 1.922 177.485 175.510 0.089 0.000 1.024 282 N CA 1.697 54.829 53.050 0.137 0.000 0.853 282 N CB 0.073 38.689 38.487 0.214 0.000 1.008 282 N HN 0.358 nan 8.380 nan 0.000 0.424 283 A N 1.294 124.178 122.820 0.107 0.000 1.902 283 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 283 A C 2.357 179.982 177.584 0.069 0.000 1.181 283 A CA 1.269 53.356 52.037 0.083 0.000 0.623 283 A CB -0.444 18.614 19.000 0.097 0.000 0.818 283 A HN 0.374 nan 8.150 nan 0.000 0.443 284 M N -0.543 119.106 119.600 0.082 0.000 2.099 284 M HA -0.091 4.389 4.480 -0.000 0.000 0.262 284 M C 2.572 178.888 176.300 0.026 0.000 1.067 284 M CA 1.374 56.719 55.300 0.075 0.000 1.124 284 M CB -0.504 32.165 32.600 0.116 0.000 1.353 284 M HN 0.444 nan 8.290 nan 0.000 0.410 285 A N 0.458 123.292 122.820 0.025 0.000 1.883 285 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 285 A C 2.014 179.590 177.584 -0.013 0.000 1.186 285 A CA 2.172 54.207 52.037 -0.002 0.000 0.624 285 A CB -0.903 18.099 19.000 0.004 0.000 0.822 285 A HN 0.597 nan 8.150 nan 0.000 0.444 286 E N -0.147 120.051 120.200 -0.004 0.000 2.110 286 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 286 E C 1.987 178.580 176.600 -0.011 0.000 0.988 286 E CA 1.066 57.456 56.400 -0.016 0.000 0.804 286 E CB -0.283 29.409 29.700 -0.014 0.000 0.745 286 E HN 0.532 nan 8.360 nan 0.000 0.458 287 A N -0.074 122.747 122.820 0.001 0.000 2.067 287 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 287 A C 2.018 179.593 177.584 -0.016 0.000 1.158 287 A CA 1.139 53.177 52.037 0.002 0.000 0.661 287 A CB -0.326 18.685 19.000 0.019 0.000 0.801 287 A HN 0.494 nan 8.150 nan 0.000 0.452 288 C N -1.272 118.010 119.300 -0.029 0.000 2.855 288 C HA 0.499 4.959 4.460 -0.000 0.000 0.279 288 C C 1.796 176.763 174.990 -0.038 0.000 1.270 288 C CA -0.116 58.876 59.018 -0.044 0.000 1.702 288 C CB -1.007 26.691 27.740 -0.070 0.000 1.949 288 C HN 1.027 nan 8.230 nan 0.000 0.618 289 G N 1.213 109.994 108.800 -0.031 0.000 2.176 289 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.252 289 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.252 289 G C -0.084 174.795 174.900 -0.036 0.000 1.024 289 G CA 0.440 45.520 45.100 -0.032 0.000 0.755 289 G HN 0.443 nan 8.290 nan 0.000 0.507 290 V N 0.891 120.782 119.914 -0.038 0.000 2.357 290 V HA 0.383 4.503 4.120 -0.000 0.000 0.284 290 V C 0.583 176.648 176.094 -0.047 0.000 1.018 290 V CA -0.825 61.450 62.300 -0.041 0.000 0.841 290 V CB 1.519 33.319 31.823 -0.038 0.000 0.991 290 V HN 0.428 nan 8.190 nan 0.000 0.437 291 E N 2.655 122.820 120.200 -0.059 0.000 2.349 291 E HA 0.434 4.784 4.350 -0.000 0.000 0.262 291 E C -0.811 175.738 176.600 -0.085 0.000 1.088 291 E CA -0.411 55.941 56.400 -0.080 0.000 0.899 291 E CB 1.374 31.017 29.700 -0.094 0.000 1.044 291 E HN 0.635 nan 8.360 nan 0.000 0.420 292 C N 1.320 120.556 119.300 -0.107 0.000 2.771 292 C HA 0.644 5.104 4.460 -0.000 0.000 0.333 292 C C -0.158 174.721 174.990 -0.186 0.000 1.267 292 C CA -0.680 58.275 59.018 -0.105 0.000 1.721 292 C CB 1.233 28.945 27.740 -0.046 0.000 2.222 292 C HN 0.755 nan 8.230 nan 0.000 0.485 293 M N 0.984 120.481 119.600 -0.173 0.000 2.591 293 M HA 0.774 5.254 4.480 -0.000 0.000 0.306 293 M C -1.878 174.326 176.300 -0.161 0.000 1.190 293 M CA -0.351 54.787 55.300 -0.269 0.000 0.889 293 M CB 1.791 34.243 32.600 -0.247 0.000 1.728 293 M HN 0.472 nan 8.290 nan 0.000 0.458 294 V N 2.951 122.750 119.914 -0.191 0.000 2.487 294 V HA 0.815 4.935 4.120 -0.000 0.000 0.298 294 V C 0.276 176.290 176.094 -0.132 0.000 1.028 294 V CA -0.338 61.966 62.300 0.007 0.000 0.860 294 V CB 1.212 33.216 31.823 0.302 0.000 0.991 294 V HN 1.045 nan 8.190 nan 0.000 0.427 295 G N 2.907 111.716 108.800 0.016 0.000 3.212 295 G HA2 0.908 4.868 3.960 -0.000 0.000 0.188 295 G HA3 0.908 4.868 3.960 -0.000 0.000 0.188 295 G C -0.408 174.617 174.900 0.207 0.000 1.254 295 G CA 0.124 45.235 45.100 0.018 0.000 0.957 295 G HN 1.163 nan 8.290 nan 0.000 0.596 296 S N -2.160 113.610 115.700 0.117 0.000 2.656 296 S HA 0.581 5.051 4.470 -0.000 0.000 0.265 296 S C -0.728 173.887 174.600 0.025 0.000 1.132 296 S CA -0.756 57.505 58.200 0.101 0.000 0.819 296 S CB 1.048 64.352 63.200 0.174 0.000 1.119 296 S HN 0.487 nan 8.310 nan 0.000 0.476 297 M N 0.847 120.456 119.600 0.014 0.000 2.474 297 M HA 0.535 5.015 4.480 -0.000 0.000 0.238 297 M C 0.081 176.387 176.300 0.010 0.000 1.111 297 M CA -0.942 54.354 55.300 -0.007 0.000 1.025 297 M CB -0.548 32.050 32.600 -0.003 0.000 1.348 297 M HN 0.754 nan 8.290 nan 0.000 0.579 298 I N 1.342 121.919 120.570 0.012 0.000 2.389 298 I HA 0.045 4.215 4.170 -0.000 0.000 0.295 298 I C -0.058 176.094 176.117 0.058 0.000 1.117 298 I CA 0.409 61.730 61.300 0.034 0.000 1.317 298 I CB -0.348 37.691 38.000 0.064 0.000 1.431 298 I HN 0.456 nan 8.210 nan 0.000 0.521 299 E N 3.392 123.627 120.200 0.058 0.000 2.416 299 E HA 0.411 4.761 4.350 -0.000 0.000 0.273 299 E C -0.268 176.377 176.600 0.075 0.000 0.935 299 E CA -0.870 55.570 56.400 0.066 0.000 0.784 299 E CB 1.939 31.667 29.700 0.047 0.000 1.301 299 E HN 0.563 nan 8.360 nan 0.000 0.454 300 T N -1.912 112.699 114.554 0.095 0.000 2.793 300 T HA 0.143 4.493 4.350 -0.000 0.000 0.299 300 T C 1.123 175.860 174.700 0.062 0.000 1.038 300 T CA -0.391 61.784 62.100 0.125 0.000 0.948 300 T CB 0.797 69.827 68.868 0.270 0.000 1.231 300 T HN 0.563 nan 8.240 nan 0.000 0.538 301 K N -0.689 119.761 120.400 0.083 0.000 2.211 301 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 301 K C 2.056 178.575 176.600 -0.134 0.000 1.047 301 K CA 1.011 57.315 56.287 0.027 0.000 0.935 301 K CB -0.436 32.118 32.500 0.090 0.000 0.728 301 K HN 0.494 nan 8.250 nan 0.000 0.452 302 L N 0.777 121.791 121.223 -0.348 0.000 1.955 302 L HA -0.066 4.274 4.340 -0.000 0.000 0.213 302 L C 2.210 178.947 176.870 -0.221 0.000 1.072 302 L CA 2.543 57.086 54.840 -0.495 0.000 0.755 302 L CB -1.308 40.178 42.059 -0.955 0.000 0.888 302 L HN 0.249 nan 8.230 nan 0.000 0.432 303 G N 0.024 108.737 108.800 -0.144 0.000 2.440 303 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 303 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 303 G C 1.518 176.364 174.900 -0.091 0.000 1.154 303 G CA 1.073 46.132 45.100 -0.069 0.000 0.767 303 G HN 0.418 nan 8.290 nan 0.000 0.552 304 I N 1.424 121.925 120.570 -0.115 0.000 2.286 304 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 304 I C 2.877 178.788 176.117 -0.343 0.000 1.115 304 I CA 1.338 62.492 61.300 -0.244 0.000 1.392 304 I CB -1.620 36.300 38.000 -0.132 0.000 1.065 304 I HN 0.092 nan 8.210 nan 0.000 0.418 305 T N 1.414 115.853 114.554 -0.192 0.000 2.746 305 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 305 T C 2.067 176.777 174.700 0.017 0.000 1.039 305 T CA 1.612 63.642 62.100 -0.117 0.000 1.142 305 T CB -0.251 68.589 68.868 -0.047 0.000 0.866 305 T HN 0.456 nan 8.240 nan 0.000 0.444 306 A N 1.381 124.202 122.820 0.001 0.000 1.877 306 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 306 A C 2.635 180.264 177.584 0.076 0.000 1.186 306 A CA 1.856 53.932 52.037 0.066 0.000 0.620 306 A CB -1.096 17.921 19.000 0.029 0.000 0.822 306 A HN 0.507 nan 8.150 nan 0.000 0.443 307 A N -0.258 122.545 122.820 -0.028 0.000 1.930 307 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 307 A C 2.472 180.073 177.584 0.028 0.000 1.175 307 A CA 1.954 54.019 52.037 0.048 0.000 0.627 307 A CB -0.923 18.086 19.000 0.014 0.000 0.815 307 A HN 1.039 nan 8.150 nan 0.000 0.443 308 A N -1.351 121.248 122.820 -0.367 0.000 1.930 308 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 308 A C 2.061 179.581 177.584 -0.107 0.000 1.175 308 A CA 1.487 53.327 52.037 -0.328 0.000 0.627 308 A CB -0.881 17.780 19.000 -0.566 0.000 0.815 308 A HN 0.662 nan 8.150 nan 0.000 0.443 309 H N -2.054 117.003 119.070 -0.021 0.000 2.353 309 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 309 H C 1.972 177.416 175.328 0.194 0.000 1.090 309 H CA 1.986 58.096 56.048 0.103 0.000 1.327 309 H CB -0.391 29.455 29.762 0.140 0.000 1.383 309 H HN 0.614 nan 8.280 nan 0.000 0.508 310 F N 1.437 121.498 119.950 0.185 0.000 2.113 310 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 310 F C 2.572 178.480 175.800 0.181 0.000 1.103 310 F CA 1.287 59.371 58.000 0.140 0.000 1.248 310 F CB -0.634 38.406 39.000 0.067 0.000 0.999 310 F HN 0.061 nan 8.300 nan 0.000 0.475 311 A N 0.734 123.529 122.820 -0.042 0.000 1.902 311 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 311 A C 2.423 180.045 177.584 0.062 0.000 1.181 311 A CA 1.943 53.972 52.037 -0.014 0.000 0.623 311 A CB -1.644 17.653 19.000 0.495 0.000 0.818 311 A HN 0.558 nan 8.150 nan 0.000 0.443 312 A N 0.164 123.002 122.820 0.029 0.000 2.015 312 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 312 A C 2.421 180.097 177.584 0.154 0.000 1.163 312 A CA 2.102 54.138 52.037 -0.002 0.000 0.646 312 A CB -0.798 18.076 19.000 -0.210 0.000 0.806 312 A HN 1.014 nan 8.150 nan 0.000 0.448 313 S N -0.808 114.984 115.700 0.154 0.000 2.461 313 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 313 S C 0.688 175.361 174.600 0.122 0.000 1.005 313 S CA 0.278 58.594 58.200 0.192 0.000 0.942 313 S CB -0.025 63.287 63.200 0.187 0.000 0.776 313 S HN 0.316 nan 8.310 nan 0.000 0.514 314 K N 1.476 121.865 120.400 -0.020 0.000 2.182 314 K HA 0.357 4.677 4.320 -0.000 0.000 0.262 314 K C 0.668 177.146 176.600 -0.202 0.000 0.957 314 K CA -0.566 55.659 56.287 -0.102 0.000 0.842 314 K CB 1.594 33.966 32.500 -0.215 0.000 1.099 314 K HN 0.176 nan 8.250 nan 0.000 0.438 315 R N 1.752 121.988 120.500 -0.441 0.000 2.075 315 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 315 R C 1.280 177.334 176.300 -0.410 0.000 1.126 315 R CA 1.688 57.264 56.100 -0.873 0.000 0.963 315 R CB 0.022 29.766 30.300 -0.927 0.000 0.858 315 R HN 0.563 nan 8.270 nan 0.000 0.435 316 N N 0.203 118.752 118.700 -0.251 0.000 2.520 316 N HA -0.027 4.713 4.740 -0.000 0.000 0.185 316 N C -0.252 175.165 175.510 -0.156 0.000 1.068 316 N CA 0.488 53.440 53.050 -0.164 0.000 0.911 316 N CB 0.103 38.526 38.487 -0.106 0.000 0.961 316 N HN 0.199 nan 8.380 nan 0.000 0.446 317 I N 0.774 121.242 120.570 -0.170 0.000 2.291 317 I HA 0.097 4.267 4.170 -0.000 0.000 0.290 317 I C 0.714 176.695 176.117 -0.227 0.000 1.050 317 I CA -0.179 61.003 61.300 -0.197 0.000 1.245 317 I CB 1.153 39.047 38.000 -0.178 0.000 1.405 317 I HN 0.127 nan 8.210 nan 0.000 0.478 318 T N 2.312 116.654 114.554 -0.353 0.000 3.040 318 T HA 0.347 4.697 4.350 -0.000 0.000 0.266 318 T C 0.656 174.968 174.700 -0.646 0.000 1.005 318 T CA -0.298 61.598 62.100 -0.340 0.000 0.906 318 T CB 0.257 69.026 68.868 -0.164 0.000 1.082 318 T HN 0.439 nan 8.240 nan 0.000 0.531 319 R N 0.076 119.937 120.500 -1.065 0.000 2.725 319 R HA 0.694 5.034 4.340 -0.000 0.000 0.277 319 R C -1.870 173.575 176.300 -1.424 0.000 0.987 319 R CA -0.766 54.759 56.100 -0.960 0.000 0.901 319 R CB 1.831 31.867 30.300 -0.440 0.000 1.207 319 R HN 0.207 nan 8.270 nan 0.000 0.463 320 F N 0.049 119.847 119.950 -0.254 0.000 2.569 320 F HA 0.264 4.791 4.527 -0.000 0.000 0.312 320 F C -0.281 175.193 175.800 -0.543 0.000 1.109 320 F CA -0.988 56.691 58.000 -0.535 0.000 0.919 320 F CB 1.993 40.711 39.000 -0.470 0.000 1.211 320 F HN 0.340 nan 8.300 nan 0.000 0.446 321 D N 2.903 122.913 120.400 -0.650 0.000 2.441 321 D HA 0.324 4.964 4.640 -0.000 0.000 0.287 321 D C -1.143 175.017 176.300 -0.235 0.000 1.198 321 D CA -0.103 53.700 54.000 -0.329 0.000 0.894 321 D CB -0.075 40.594 40.800 -0.219 0.000 1.070 321 D HN 0.441 nan 8.370 nan 0.000 0.499 322 F N 1.482 121.507 119.950 0.126 0.000 2.664 322 F HA 0.194 4.721 4.527 0.000 0.000 0.322 322 F C 0.914 176.828 175.800 0.191 0.000 1.324 322 F CA -0.692 57.389 58.000 0.136 0.000 1.154 322 F CB 0.778 39.856 39.000 0.131 0.000 1.236 322 F HN 0.109 nan 8.300 nan 0.000 0.532 323 D N -0.081 120.446 120.400 0.210 0.000 2.349 323 D HA 0.049 4.689 4.640 -0.000 0.000 0.214 323 D C 1.823 178.109 176.300 -0.023 0.000 1.063 323 D CA 0.360 54.401 54.000 0.068 0.000 0.847 323 D CB -0.011 40.635 40.800 -0.258 0.000 0.933 323 D HN 0.252 nan 8.370 nan 0.000 0.513 324 A N 1.962 124.804 122.820 0.036 0.000 1.884 324 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 324 A C 0.017 177.605 177.584 0.007 0.000 1.197 324 A CA 1.763 53.804 52.037 0.007 0.000 0.637 324 A CB -1.696 17.334 19.000 0.050 0.000 0.827 324 A HN 0.268 nan 8.150 nan 0.000 0.450 325 P HA -0.121 nan 4.420 nan 0.000 0.218 325 P C 1.085 178.336 177.300 -0.081 0.000 1.148 325 P CA 0.870 63.972 63.100 0.003 0.000 0.822 325 P CB -0.167 31.562 31.700 0.048 0.000 0.784 326 L N -2.154 118.990 121.223 -0.132 0.000 2.622 326 L HA 0.005 4.345 4.340 -0.000 0.000 0.233 326 L C 1.655 178.506 176.870 -0.032 0.000 1.156 326 L CA 0.637 55.410 54.840 -0.112 0.000 0.866 326 L CB -0.645 41.397 42.059 -0.028 0.000 0.980 326 L HN 0.038 nan 8.230 nan 0.000 0.448 327 M N -0.153 119.422 119.600 -0.042 0.000 2.383 327 M HA 0.274 4.754 4.480 -0.000 0.000 0.247 327 M C 0.266 176.574 176.300 0.013 0.000 1.117 327 M CA 0.389 55.676 55.300 -0.022 0.000 0.995 327 M CB -0.083 32.486 32.600 -0.051 0.000 1.480 327 M HN 0.080 nan 8.290 nan 0.000 0.485 328 L N -0.149 121.081 121.223 0.012 0.000 2.331 328 L HA 0.342 4.682 4.340 -0.000 0.000 0.275 328 L C 1.399 178.282 176.870 0.022 0.000 1.022 328 L CA -0.555 54.301 54.840 0.028 0.000 0.812 328 L CB 1.514 43.594 42.059 0.037 0.000 1.257 328 L HN 0.072 nan 8.230 nan 0.000 0.435 329 K N 0.168 120.584 120.400 0.028 0.000 2.097 329 K HA 0.022 4.342 4.320 -0.000 0.000 0.205 329 K C 0.031 176.640 176.600 0.015 0.000 1.050 329 K CA 1.008 57.309 56.287 0.023 0.000 0.938 329 K CB 0.107 32.623 32.500 0.027 0.000 0.718 329 K HN 0.615 nan 8.250 nan 0.000 0.442 330 T N 0.316 114.879 114.554 0.015 0.000 2.909 330 T HA 0.097 4.447 4.350 -0.000 0.000 0.299 330 T C -1.404 173.305 174.700 0.013 0.000 1.073 330 T CA -0.899 61.206 62.100 0.008 0.000 0.999 330 T CB 2.236 71.103 68.868 -0.001 0.000 1.098 330 T HN -0.057 nan 8.240 nan 0.000 0.477 331 D N 2.341 122.749 120.400 0.013 0.000 2.396 331 D HA 0.217 4.857 4.640 -0.000 0.000 0.225 331 D C 1.270 177.572 176.300 0.004 0.000 1.121 331 D CA -0.669 53.353 54.000 0.036 0.000 0.853 331 D CB 1.170 41.996 40.800 0.044 0.000 1.043 331 D HN 0.360 nan 8.370 nan 0.000 0.500 332 V N 1.758 121.657 119.914 -0.025 0.000 3.623 332 V HA 0.333 4.453 4.120 -0.000 0.000 0.271 332 V C 0.272 176.121 176.094 -0.409 0.000 1.248 332 V CA 0.147 62.325 62.300 -0.205 0.000 1.156 332 V CB -1.268 30.383 31.823 -0.286 0.000 0.870 332 V HN 0.204 nan 8.190 nan 0.000 0.453 333 F N 1.224 121.141 119.950 -0.056 0.000 2.522 333 F HA 0.626 5.153 4.527 0.000 0.000 0.324 333 F C 0.172 175.912 175.800 -0.101 0.000 1.077 333 F CA -0.935 56.996 58.000 -0.115 0.000 0.944 333 F CB 1.621 40.533 39.000 -0.147 0.000 1.175 333 F HN -0.014 nan 8.300 nan 0.000 0.468 334 N N 1.194 119.934 118.700 0.066 0.000 2.408 334 N HA 0.648 5.388 4.740 -0.000 0.000 0.280 334 N C -0.122 175.384 175.510 -0.006 0.000 1.002 334 N CA 0.606 53.665 53.050 0.015 0.000 0.907 334 N CB 1.317 39.795 38.487 -0.014 0.000 1.161 334 N HN 0.940 nan 8.380 nan 0.000 0.488 335 G N 1.634 110.437 108.800 0.004 0.000 2.428 335 G HA2 0.405 4.365 3.960 -0.000 0.000 0.202 335 G HA3 0.405 4.365 3.960 -0.000 0.000 0.202 335 G C 0.254 175.147 174.900 -0.012 0.000 1.247 335 G CA -0.126 44.968 45.100 -0.011 0.000 1.020 335 G HN 1.642 nan 8.290 nan 0.000 0.529 336 G N -0.987 107.802 108.800 -0.018 0.000 2.697 336 G HA2 0.243 4.203 3.960 -0.000 0.000 0.240 336 G HA3 0.243 4.203 3.960 -0.000 0.000 0.240 336 G C 0.713 175.593 174.900 -0.034 0.000 1.346 336 G CA 0.912 46.002 45.100 -0.015 0.000 0.887 336 G HN 2.463 nan 8.290 nan 0.000 0.569 337 I N -1.238 119.278 120.570 -0.090 0.000 3.112 337 I HA 0.579 4.749 4.170 -0.000 0.000 0.284 337 I C 0.890 176.947 176.117 -0.100 0.000 1.227 337 I CA 0.311 61.506 61.300 -0.175 0.000 1.369 337 I CB 0.688 38.499 38.000 -0.316 0.000 1.376 337 I HN 1.093 nan 8.210 nan 0.000 0.608 338 T N 1.016 115.483 114.554 -0.146 0.000 2.893 338 T HA 0.587 4.937 4.350 -0.000 0.000 0.291 338 T C -1.006 173.642 174.700 -0.087 0.000 1.028 338 T CA -0.647 61.439 62.100 -0.023 0.000 0.995 338 T CB 1.241 70.098 68.868 -0.019 0.000 1.051 338 T HN 0.493 nan 8.240 nan 0.000 0.470 339 Y N 0.703 120.993 120.300 -0.016 0.000 2.377 339 Y HA 0.661 5.211 4.550 -0.000 0.000 0.339 339 Y C 0.650 176.537 175.900 -0.022 0.000 1.011 339 Y CA -0.910 57.187 58.100 -0.005 0.000 1.093 339 Y CB 2.332 40.823 38.460 0.051 0.000 1.201 339 Y HN 0.789 nan 8.280 nan 0.000 0.455 340 S N 2.653 118.403 115.700 0.084 0.000 2.539 340 S HA 0.573 5.043 4.470 -0.000 0.000 0.235 340 S C 0.371 174.937 174.600 -0.057 0.000 1.326 340 S CA 0.177 58.383 58.200 0.010 0.000 1.183 340 S CB -0.485 62.696 63.200 -0.032 0.000 1.073 340 S HN 1.261 nan 8.310 nan 0.000 0.480 341 G N 3.899 112.654 108.800 -0.075 0.000 2.565 341 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.295 341 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.295 341 G C 1.062 175.639 174.900 -0.537 0.000 1.165 341 G CA 0.856 45.768 45.100 -0.314 0.000 0.977 341 G HN 1.772 nan 8.290 nan 0.000 0.546 342 S N -0.691 114.605 115.700 -0.673 0.000 2.535 342 S HA 0.398 4.868 4.470 -0.000 0.000 0.214 342 S C 0.848 175.378 174.600 -0.117 0.000 0.980 342 S CA 1.294 59.205 58.200 -0.481 0.000 0.907 342 S CB 0.283 63.203 63.200 -0.468 0.000 0.790 342 S HN 1.002 nan 8.310 nan 0.000 0.510 343 T N 3.335 117.807 114.554 -0.136 0.000 2.749 343 T HA 0.474 4.824 4.350 -0.000 0.000 0.295 343 T C -0.218 174.382 174.700 -0.166 0.000 0.936 343 T CA -0.206 61.818 62.100 -0.128 0.000 1.060 343 T CB 0.510 69.304 68.868 -0.123 0.000 0.904 343 T HN 0.285 nan 8.240 nan 0.000 0.500 344 I N 2.796 123.218 120.570 -0.246 0.000 2.336 344 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 344 I C 0.392 176.306 176.117 -0.338 0.000 0.991 344 I CA -0.396 60.669 61.300 -0.393 0.000 1.227 344 I CB 1.410 39.139 38.000 -0.453 0.000 1.366 344 I HN 0.511 nan 8.210 nan 0.000 0.466 345 S N 6.980 122.492 115.700 -0.313 0.000 2.454 345 S HA 0.528 4.998 4.470 -0.000 0.000 0.306 345 S C -0.115 174.288 174.600 -0.328 0.000 1.100 345 S CA -0.786 57.246 58.200 -0.279 0.000 1.087 345 S CB 1.319 64.408 63.200 -0.185 0.000 1.019 345 S HN 0.368 nan 8.310 nan 0.000 0.480 346 M N 5.087 124.433 119.600 -0.423 0.000 2.200 346 M HA 0.293 4.773 4.480 -0.000 0.000 0.355 346 M C -2.010 174.137 176.300 -0.254 0.000 1.283 346 M CA -2.711 52.272 55.300 -0.528 0.000 1.124 346 M CB -0.619 31.340 32.600 -1.067 0.000 1.625 346 M HN 0.358 nan 8.290 nan 0.000 0.463 347 P HA 0.178 nan 4.420 nan 0.000 0.273 347 P C 0.454 177.826 177.300 0.120 0.000 1.250 347 P CA -0.109 63.000 63.100 0.015 0.000 0.793 347 P CB 0.638 32.376 31.700 0.064 0.000 1.011 348 G N 0.174 109.035 108.800 0.100 0.000 2.784 348 G HA2 0.013 3.973 3.960 -0.000 0.000 0.208 348 G HA3 0.013 3.973 3.960 -0.000 0.000 0.208 348 G C 0.522 175.477 174.900 0.092 0.000 1.120 348 G CA -0.164 45.008 45.100 0.120 0.000 0.774 348 G HN 0.615 nan 8.290 nan 0.000 0.528 349 K N 0.956 121.400 120.400 0.074 0.000 2.230 349 K HA 0.293 4.613 4.320 -0.000 0.000 0.253 349 K C -2.837 173.788 176.600 0.042 0.000 1.008 349 K CA -1.470 54.845 56.287 0.046 0.000 0.910 349 K CB 0.322 32.845 32.500 0.039 0.000 0.994 349 K HN -0.183 nan 8.250 nan 0.000 0.495 350 P HA 0.018 nan 4.420 nan 0.000 0.266 350 P C 0.297 177.586 177.300 -0.019 0.000 1.195 350 P CA 1.169 64.254 63.100 -0.026 0.000 0.768 350 P CB 0.598 32.268 31.700 -0.051 0.000 0.838 351 G N 1.593 110.362 108.800 -0.052 0.000 2.499 351 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.232 351 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.232 351 G C 0.590 175.386 174.900 -0.172 0.000 1.251 351 G CA -0.122 44.942 45.100 -0.061 0.000 0.917 351 G HN 0.438 nan 8.290 nan 0.000 0.580 352 L N 1.471 122.613 121.223 -0.134 0.000 2.240 352 L HA 0.331 4.671 4.340 -0.000 0.000 0.211 352 L C 2.611 179.503 176.870 0.036 0.000 1.106 352 L CA 1.532 56.248 54.840 -0.206 0.000 0.793 352 L CB -0.520 41.513 42.059 -0.043 0.000 0.927 352 L HN 2.194 nan 8.230 nan 0.000 0.446 353 G N -0.098 108.727 108.800 0.042 0.000 2.175 353 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 353 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 353 G C 0.297 175.194 174.900 -0.004 0.000 0.982 353 G CA -0.419 44.716 45.100 0.059 0.000 0.641 353 G HN 0.112 nan 8.290 nan 0.000 0.527 354 I N 1.487 122.013 120.570 -0.072 0.000 2.471 354 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 354 I C 1.789 177.765 176.117 -0.234 0.000 1.079 354 I CA -0.126 61.034 61.300 -0.234 0.000 1.398 354 I CB 0.839 38.547 38.000 -0.487 0.000 1.403 354 I HN 0.078 nan 8.210 nan 0.000 0.530 355 I N 4.584 125.049 120.570 -0.175 0.000 3.035 355 I HA 0.202 4.372 4.170 -0.000 0.000 0.271 355 I C 1.193 177.256 176.117 -0.091 0.000 1.190 355 I CA 0.442 61.705 61.300 -0.063 0.000 1.472 355 I CB 0.169 38.163 38.000 -0.010 0.000 1.116 355 I HN 0.817 nan 8.210 nan 0.000 0.443 356 G N 0.325 108.943 108.800 -0.304 0.000 2.339 356 G HA2 0.339 4.299 3.960 -0.000 0.000 0.275 356 G HA3 0.339 4.299 3.960 -0.000 0.000 0.275 356 G C -1.104 173.678 174.900 -0.195 0.000 1.323 356 G CA -0.400 44.506 45.100 -0.325 0.000 0.927 356 G HN 0.229 nan 8.290 nan 0.000 0.486 357 A N -0.365 122.373 122.820 -0.137 0.000 2.507 357 A HA 0.711 5.031 4.320 -0.000 0.000 0.235 357 A C 1.229 178.733 177.584 -0.134 0.000 1.070 357 A CA 1.228 53.130 52.037 -0.225 0.000 0.768 357 A CB -0.179 18.737 19.000 -0.140 0.000 1.011 357 A HN 2.503 nan 8.150 nan 0.000 0.502 358 A N -0.292 122.437 122.820 -0.152 0.000 2.511 358 A HA 0.497 4.817 4.320 -0.000 0.000 0.242 358 A C 0.516 178.072 177.584 -0.048 0.000 1.069 358 A CA 0.494 52.486 52.037 -0.075 0.000 0.763 358 A CB -0.842 18.116 19.000 -0.071 0.000 1.001 358 A HN 2.350 nan 8.150 nan 0.000 0.498 359 L N 0.000 121.209 121.223 -0.024 0.000 2.949 359 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 359 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 359 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502