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 2p1r_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANFPASLLIL NGKSADNQPL REAITLLRDE GIQIHVRVTW EKGDAQRYVD DATA SEQUENCE EARRLGVETV IAGGGDGTIN EVSTALIQIR DGVAPALGLL PLGTANDFAT DATA SEQUENCE SAGIPEALDK ALKLAIAGNA XEIDXAXVND KTCFINXATG GFGTRITTXX DATA SEQUENCE XXXXXXXLGG VSYLIHGLXR XDTLTPDRCE IRGENFHWQG DALVIGIGNG DATA SEQUENCE RQAGGGQQLC PTALINDGLL QLRIFTGEEL LPALFSTLTQ SDDNPNIIDG DATA SEQUENCE ASAWFDIHAP HEITFNLDGE PLSGQEFHIE VLPGALRCRL PPDCPLLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.523 177.584 -0.102 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 N N -0.555 118.025 118.700 -0.199 0.000 2.381 3 N HA 0.022 4.762 4.740 0.000 0.000 0.182 3 N C -0.560 174.443 175.510 -0.844 0.000 1.025 3 N CA 1.507 54.228 53.050 -0.548 0.000 0.888 3 N CB -0.250 37.806 38.487 -0.718 0.000 0.965 3 N HN 0.435 nan 8.380 nan 0.000 0.438 4 F N 0.613 120.564 119.950 0.001 0.000 2.809 4 F HA 0.413 4.940 4.527 0.000 0.000 0.369 4 F C -2.310 173.490 175.800 0.000 0.000 1.225 4 F CA -2.154 55.846 58.000 -0.000 0.000 1.201 4 F CB 1.239 40.236 39.000 -0.006 0.000 1.527 4 F HN -0.285 nan 8.300 nan 0.000 0.565 5 P HA 0.151 nan 4.420 nan 0.000 0.269 5 P C -0.067 177.289 177.300 0.093 0.000 1.217 5 P CA -0.232 62.918 63.100 0.083 0.000 0.783 5 P CB 0.711 32.442 31.700 0.052 0.000 0.898 6 A N 1.939 124.802 122.820 0.073 0.000 2.498 6 A HA 0.439 4.759 4.320 0.000 0.000 0.239 6 A C 0.458 178.086 177.584 0.073 0.000 1.068 6 A CA 0.426 52.496 52.037 0.056 0.000 0.766 6 A CB -0.523 18.519 19.000 0.071 0.000 1.003 6 A HN 0.572 nan 8.150 nan 0.000 0.497 7 S N 1.276 117.009 115.700 0.055 0.000 2.632 7 S HA 0.759 5.229 4.470 0.000 0.000 0.289 7 S C -0.962 173.706 174.600 0.113 0.000 1.115 7 S CA -0.839 57.408 58.200 0.078 0.000 0.889 7 S CB 1.634 64.870 63.200 0.059 0.000 1.116 7 S HN 1.204 nan 8.310 nan 0.000 0.486 8 L N 2.362 123.657 121.223 0.120 0.000 2.406 8 L HA 0.593 4.933 4.340 0.000 0.000 0.270 8 L C -1.433 175.483 176.870 0.075 0.000 0.982 8 L CA -0.983 53.940 54.840 0.139 0.000 0.843 8 L CB 1.125 43.265 42.059 0.135 0.000 1.225 8 L HN 0.884 nan 8.230 nan 0.000 0.412 9 L N 6.549 127.801 121.223 0.048 0.000 2.281 9 L HA 0.468 4.808 4.340 0.000 0.000 0.285 9 L C -0.435 176.432 176.870 -0.005 0.000 1.074 9 L CA 0.275 55.128 54.840 0.023 0.000 0.817 9 L CB 0.629 42.695 42.059 0.010 0.000 1.168 9 L HN 0.528 nan 8.230 nan 0.000 0.434 10 I N 6.826 127.404 120.570 0.012 0.000 2.313 10 I HA 0.140 4.310 4.170 0.000 0.000 0.286 10 I C -0.643 175.483 176.117 0.014 0.000 1.091 10 I CA -0.655 60.648 61.300 0.006 0.000 1.216 10 I CB 0.930 38.969 38.000 0.066 0.000 1.434 10 I HN 0.460 nan 8.210 nan 0.000 0.487 11 L N 7.382 128.598 121.223 -0.012 0.000 2.283 11 L HA 0.256 4.596 4.340 0.000 0.000 0.287 11 L C 0.536 177.423 176.870 0.028 0.000 1.073 11 L CA 0.206 55.050 54.840 0.007 0.000 0.822 11 L CB 0.421 42.477 42.059 -0.005 0.000 1.186 11 L HN 0.467 nan 8.230 nan 0.000 0.436 12 N N 3.485 122.209 118.700 0.040 0.000 2.447 12 N HA -0.030 4.710 4.740 0.000 0.000 0.263 12 N C 1.239 176.781 175.510 0.053 0.000 1.226 12 N CA 0.885 53.965 53.050 0.051 0.000 0.906 12 N CB 1.498 40.008 38.487 0.040 0.000 1.060 12 N HN 0.874 nan 8.380 nan 0.000 0.468 13 G N 4.356 113.202 108.800 0.076 0.000 2.606 13 G HA2 -0.326 3.634 3.960 0.000 0.000 0.221 13 G HA3 -0.326 3.634 3.960 0.000 0.000 0.221 13 G C 1.257 176.195 174.900 0.063 0.000 1.152 13 G CA 0.932 46.089 45.100 0.095 0.000 0.765 13 G HN 0.752 nan 8.290 nan 0.000 0.595 14 K N 0.572 120.995 120.400 0.037 0.000 2.520 14 K HA -0.053 4.267 4.320 0.000 0.000 0.197 14 K C 1.476 178.093 176.600 0.028 0.000 1.044 14 K CA 1.150 57.453 56.287 0.026 0.000 0.938 14 K CB -0.051 32.456 32.500 0.012 0.000 0.767 14 K HN 0.514 nan 8.250 nan 0.000 0.481 15 S N -2.002 113.717 115.700 0.032 0.000 2.977 15 S HA 0.384 4.854 4.470 0.000 0.000 0.250 15 S C 0.968 175.583 174.600 0.026 0.000 1.005 15 S CA -0.275 57.941 58.200 0.027 0.000 1.081 15 S CB 1.118 64.332 63.200 0.025 0.000 1.018 15 S HN 0.175 nan 8.310 nan 0.000 0.539 16 A N 2.273 125.113 122.820 0.033 0.000 2.016 16 A HA 0.042 4.362 4.320 0.000 0.000 0.217 16 A C 1.526 179.124 177.584 0.022 0.000 1.162 16 A CA 1.291 53.346 52.037 0.030 0.000 0.662 16 A CB -0.559 18.467 19.000 0.044 0.000 0.812 16 A HN 0.675 nan 8.150 nan 0.000 0.450 17 D N -0.482 119.932 120.400 0.024 0.000 2.328 17 D HA -0.029 4.611 4.640 0.000 0.000 0.226 17 D C 0.450 176.758 176.300 0.013 0.000 1.066 17 D CA -0.312 53.699 54.000 0.018 0.000 0.861 17 D CB -0.589 40.224 40.800 0.021 0.000 0.912 17 D HN 0.219 nan 8.370 nan 0.000 0.521 18 N N 1.689 120.397 118.700 0.013 0.000 2.423 18 N HA -0.091 4.649 4.740 0.000 0.000 0.275 18 N C 0.838 176.351 175.510 0.006 0.000 1.283 18 N CA 0.157 53.213 53.050 0.010 0.000 0.932 18 N CB 0.751 39.245 38.487 0.011 0.000 1.185 18 N HN 0.108 nan 8.380 nan 0.000 0.483 19 Q N 4.099 123.902 119.800 0.004 0.000 2.079 19 Q HA -0.018 4.322 4.340 0.000 0.000 0.200 19 Q C -0.815 175.185 176.000 -0.001 0.000 0.974 19 Q CA 1.371 57.174 55.803 0.001 0.000 0.840 19 Q CB -0.962 27.776 28.738 0.001 0.000 0.898 19 Q HN 0.579 nan 8.270 nan 0.000 0.430 20 P HA -0.154 nan 4.420 nan 0.000 0.215 20 P C 1.571 178.869 177.300 -0.003 0.000 1.157 20 P CA 0.812 63.911 63.100 -0.001 0.000 0.868 20 P CB -0.160 31.540 31.700 0.001 0.000 0.788 21 L N 0.208 121.431 121.223 -0.000 0.000 1.990 21 L HA -0.177 4.163 4.340 0.000 0.000 0.213 21 L C 2.446 179.312 176.870 -0.007 0.000 1.072 21 L CA 1.960 56.800 54.840 -0.001 0.000 0.755 21 L CB -1.118 40.943 42.059 0.004 0.000 0.889 21 L HN -0.204 nan 8.230 nan 0.000 0.432 22 R N -0.587 119.909 120.500 -0.006 0.000 2.127 22 R HA -0.187 4.153 4.340 0.000 0.000 0.238 22 R C 2.130 178.421 176.300 -0.014 0.000 1.134 22 R CA 1.830 57.924 56.100 -0.010 0.000 0.975 22 R CB -0.199 30.097 30.300 -0.007 0.000 0.865 22 R HN 0.596 nan 8.270 nan 0.000 0.447 23 E N -0.310 119.883 120.200 -0.012 0.000 2.106 23 E HA -0.145 4.205 4.350 0.000 0.000 0.192 23 E C 1.948 178.535 176.600 -0.022 0.000 0.984 23 E CA 0.990 57.381 56.400 -0.016 0.000 0.806 23 E CB -0.045 29.648 29.700 -0.012 0.000 0.750 23 E HN 0.449 nan 8.360 nan 0.000 0.458 24 A N 1.564 124.372 122.820 -0.020 0.000 1.845 24 A HA -0.176 4.144 4.320 0.000 0.000 0.215 24 A C 2.199 179.760 177.584 -0.039 0.000 1.195 24 A CA 1.076 53.097 52.037 -0.026 0.000 0.616 24 A CB -0.717 18.272 19.000 -0.018 0.000 0.832 24 A HN 0.126 nan 8.150 nan 0.000 0.443 25 I N -0.129 120.420 120.570 -0.034 0.000 2.185 25 I HA -0.300 3.870 4.170 0.000 0.000 0.246 25 I C 2.575 178.660 176.117 -0.054 0.000 1.088 25 I CA 1.936 63.209 61.300 -0.044 0.000 1.347 25 I CB -0.708 37.272 38.000 -0.033 0.000 1.041 25 I HN 0.296 nan 8.210 nan 0.000 0.415 26 T N 1.168 115.696 114.554 -0.043 0.000 2.746 26 T HA -0.129 4.221 4.350 0.000 0.000 0.267 26 T C 1.930 176.598 174.700 -0.052 0.000 1.039 26 T CA 1.195 63.269 62.100 -0.043 0.000 1.142 26 T CB -0.244 68.606 68.868 -0.031 0.000 0.866 26 T HN 0.267 nan 8.240 nan 0.000 0.444 27 L N 0.276 121.467 121.223 -0.054 0.000 2.056 27 L HA 0.022 4.362 4.340 0.000 0.000 0.207 27 L C 2.441 179.255 176.870 -0.092 0.000 1.078 27 L CA 1.030 55.832 54.840 -0.063 0.000 0.749 27 L CB -0.513 41.514 42.059 -0.054 0.000 0.901 27 L HN 0.266 nan 8.230 nan 0.000 0.433 28 L N -0.680 120.477 121.223 -0.111 0.000 2.141 28 L HA -0.170 4.170 4.340 0.000 0.000 0.209 28 L C 2.652 179.429 176.870 -0.155 0.000 1.094 28 L CA 0.911 55.649 54.840 -0.171 0.000 0.763 28 L CB -0.390 41.560 42.059 -0.181 0.000 0.908 28 L HN 0.200 nan 8.230 nan 0.000 0.437 29 R N 0.013 120.447 120.500 -0.111 0.000 2.189 29 R HA -0.128 4.212 4.340 0.000 0.000 0.218 29 R C 1.664 177.915 176.300 -0.082 0.000 1.074 29 R CA 0.960 57.002 56.100 -0.096 0.000 0.991 29 R CB 0.020 30.273 30.300 -0.078 0.000 0.883 29 R HN 0.275 nan 8.270 nan 0.000 0.457 30 D N 0.179 120.533 120.400 -0.077 0.000 2.162 30 D HA -0.104 4.536 4.640 0.000 0.000 0.203 30 D C 0.819 177.079 176.300 -0.067 0.000 0.967 30 D CA 1.026 54.989 54.000 -0.061 0.000 0.840 30 D CB 0.063 40.831 40.800 -0.053 0.000 0.972 30 D HN 0.303 nan 8.370 nan 0.000 0.482 31 E N -0.343 119.800 120.200 -0.095 0.000 2.505 31 E HA 0.165 4.515 4.350 0.000 0.000 0.197 31 E C 1.100 177.647 176.600 -0.089 0.000 1.111 31 E CA 0.311 56.651 56.400 -0.100 0.000 0.887 31 E CB 0.085 29.691 29.700 -0.156 0.000 0.913 31 E HN 0.313 nan 8.360 nan 0.000 0.517 32 G N 1.147 109.901 108.800 -0.076 0.000 2.195 32 G HA2 -0.295 3.665 3.960 0.000 0.000 0.246 32 G HA3 -0.295 3.665 3.960 0.000 0.000 0.246 32 G C 0.355 175.218 174.900 -0.062 0.000 0.984 32 G CA -0.145 44.924 45.100 -0.053 0.000 0.633 32 G HN 0.258 nan 8.290 nan 0.000 0.525 33 I N 1.494 121.997 120.570 -0.111 0.000 2.588 33 I HA 0.184 4.354 4.170 0.000 0.000 0.283 33 I C 0.752 176.807 176.117 -0.103 0.000 1.119 33 I CA 0.257 61.489 61.300 -0.113 0.000 1.419 33 I CB 0.749 38.607 38.000 -0.236 0.000 1.394 33 I HN 0.176 nan 8.210 nan 0.000 0.562 34 Q N 7.134 126.880 119.800 -0.091 0.000 2.331 34 Q HA 0.566 4.906 4.340 0.000 0.000 0.257 34 Q C -0.894 174.973 176.000 -0.221 0.000 0.957 34 Q CA -0.214 55.488 55.803 -0.169 0.000 0.923 34 Q CB 1.842 30.481 28.738 -0.164 0.000 1.212 34 Q HN 0.544 nan 8.270 nan 0.000 0.443 35 I N 3.389 123.807 120.570 -0.254 0.000 2.448 35 I HA 0.242 4.412 4.170 0.000 0.000 0.281 35 I C -0.378 175.613 176.117 -0.209 0.000 1.027 35 I CA -0.801 60.384 61.300 -0.191 0.000 1.111 35 I CB 0.860 38.803 38.000 -0.095 0.000 1.236 35 I HN 0.527 nan 8.210 nan 0.000 0.452 36 H N 5.150 124.216 119.070 -0.007 0.000 2.652 36 H HA 0.423 4.979 4.556 0.000 0.000 0.349 36 H C -0.393 174.912 175.328 -0.038 0.000 1.099 36 H CA -0.232 55.805 56.048 -0.018 0.000 1.417 36 H CB 2.119 31.877 29.762 -0.007 0.000 1.457 36 H HN 0.199 nan 8.280 nan 0.000 0.568 37 V N 4.837 124.789 119.914 0.063 0.000 2.540 37 V HA 0.406 4.526 4.120 0.000 0.000 0.302 37 V C 0.083 176.107 176.094 -0.116 0.000 1.035 37 V CA -0.854 61.431 62.300 -0.025 0.000 0.873 37 V CB 1.854 33.661 31.823 -0.027 0.000 0.992 37 V HN 0.647 nan 8.190 nan 0.000 0.428 38 R N 2.561 122.923 120.500 -0.231 0.000 2.574 38 R HA 0.648 4.988 4.340 0.000 0.000 0.288 38 R C -1.338 174.719 176.300 -0.406 0.000 1.004 38 R CA -0.624 55.154 56.100 -0.536 0.000 0.895 38 R CB 2.256 31.882 30.300 -1.123 0.000 1.191 38 R HN 0.570 nan 8.270 nan 0.000 0.444 39 V N 2.226 121.963 119.914 -0.295 0.000 2.448 39 V HA 0.533 4.653 4.120 0.000 0.000 0.295 39 V C 0.292 176.431 176.094 0.075 0.000 1.025 39 V CA -0.304 61.951 62.300 -0.074 0.000 0.859 39 V CB 1.736 33.556 31.823 -0.005 0.000 0.988 39 V HN 0.919 nan 8.190 nan 0.000 0.431 40 T N 3.005 117.652 114.554 0.155 0.000 2.828 40 T HA 0.280 4.631 4.350 0.000 0.000 0.290 40 T C 0.040 174.923 174.700 0.306 0.000 1.019 40 T CA 0.365 62.631 62.100 0.277 0.000 1.031 40 T CB 1.441 70.437 68.868 0.213 0.000 1.001 40 T HN 1.008 nan 8.240 nan 0.000 0.531 41 W N 0.816 122.173 121.300 0.094 0.000 3.336 41 W HA 0.293 4.953 4.660 0.000 0.000 0.221 41 W C 0.171 176.718 176.519 0.048 0.000 1.086 41 W CA 0.097 57.479 57.345 0.061 0.000 1.457 41 W CB 0.698 30.193 29.460 0.059 0.000 0.756 41 W HN 1.064 nan 8.180 nan 0.000 0.783 42 E N -0.424 119.854 120.200 0.129 0.000 2.447 42 E HA 0.291 4.641 4.350 0.000 0.000 0.279 42 E C -1.055 175.568 176.600 0.039 0.000 1.053 42 E CA -1.021 55.366 56.400 -0.023 0.000 0.840 42 E CB 1.000 30.686 29.700 -0.023 0.000 1.409 42 E HN -0.219 nan 8.360 nan 0.000 0.461 43 K N -0.009 120.392 120.400 0.002 0.000 2.524 43 K HA 0.211 4.531 4.320 0.000 0.000 0.279 43 K C 0.762 177.381 176.600 0.031 0.000 0.993 43 K CA 1.829 58.125 56.287 0.016 0.000 1.030 43 K CB 0.280 32.781 32.500 0.002 0.000 0.891 43 K HN 0.847 nan 8.250 nan 0.000 0.488 44 G N 2.766 111.581 108.800 0.026 0.000 2.349 44 G HA2 -0.260 3.700 3.960 0.000 0.000 0.213 44 G HA3 -0.260 3.700 3.960 0.000 0.000 0.213 44 G C 0.698 175.593 174.900 -0.008 0.000 1.044 44 G CA 0.220 45.326 45.100 0.010 0.000 0.633 44 G HN 0.676 nan 8.290 nan 0.000 0.506 45 D N 1.444 121.860 120.400 0.026 0.000 2.104 45 D HA 0.035 4.675 4.640 0.000 0.000 0.194 45 D C 2.767 179.076 176.300 0.015 0.000 0.994 45 D CA 2.085 56.084 54.000 -0.002 0.000 0.830 45 D CB -0.782 40.126 40.800 0.180 0.000 0.959 45 D HN 0.777 nan 8.370 nan 0.000 0.452 46 A N 0.910 123.796 122.820 0.111 0.000 1.903 46 A HA -0.315 4.005 4.320 0.000 0.000 0.219 46 A C 2.196 179.823 177.584 0.071 0.000 1.191 46 A CA 2.507 54.625 52.037 0.136 0.000 0.638 46 A CB -0.869 18.187 19.000 0.093 0.000 0.823 46 A HN 0.230 nan 8.150 nan 0.000 0.451 47 Q N -0.145 119.664 119.800 0.014 0.000 2.084 47 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 47 Q C 2.159 178.128 176.000 -0.052 0.000 0.978 47 Q CA 2.242 58.039 55.803 -0.009 0.000 0.844 47 Q CB -0.358 28.371 28.738 -0.016 0.000 0.898 47 Q HN 0.663 nan 8.270 nan 0.000 0.426 48 R N -1.338 119.075 120.500 -0.145 0.000 2.081 48 R HA -0.166 4.174 4.340 0.000 0.000 0.235 48 R C 1.819 177.958 176.300 -0.268 0.000 1.131 48 R CA 1.701 57.643 56.100 -0.263 0.000 0.960 48 R CB -0.317 29.719 30.300 -0.440 0.000 0.856 48 R HN 0.464 nan 8.270 nan 0.000 0.436 49 Y N -0.839 119.471 120.300 0.017 0.000 2.395 49 Y HA -0.082 4.468 4.550 0.000 0.000 0.293 49 Y C 2.207 178.113 175.900 0.009 0.000 1.123 49 Y CA 0.330 58.438 58.100 0.013 0.000 1.227 49 Y CB 0.282 38.756 38.460 0.024 0.000 1.012 49 Y HN -0.107 nan 8.280 nan 0.000 0.552 50 V N 0.027 120.016 119.914 0.125 0.000 2.427 50 V HA -0.263 3.857 4.120 0.000 0.000 0.248 50 V C 1.592 177.715 176.094 0.049 0.000 1.051 50 V CA 1.904 64.253 62.300 0.081 0.000 1.048 50 V CB -0.414 31.442 31.823 0.054 0.000 0.666 50 V HN 0.386 nan 8.190 nan 0.000 0.456 51 D N -0.321 120.093 120.400 0.022 0.000 2.144 51 D HA -0.180 4.460 4.640 0.000 0.000 0.199 51 D C 2.169 178.476 176.300 0.013 0.000 0.984 51 D CA 1.325 55.328 54.000 0.006 0.000 0.834 51 D CB -0.035 40.755 40.800 -0.017 0.000 0.955 51 D HN 0.584 nan 8.370 nan 0.000 0.465 52 E N 0.293 120.512 120.200 0.031 0.000 2.107 52 E HA -0.079 4.271 4.350 0.000 0.000 0.191 52 E C 1.981 178.591 176.600 0.017 0.000 0.982 52 E CA 0.725 57.145 56.400 0.033 0.000 0.809 52 E CB 0.082 29.837 29.700 0.091 0.000 0.756 52 E HN 0.140 nan 8.360 nan 0.000 0.459 53 A N 1.417 124.263 122.820 0.044 0.000 1.933 53 A HA -0.196 4.124 4.320 0.000 0.000 0.218 53 A C 2.115 179.714 177.584 0.025 0.000 1.175 53 A CA 1.338 53.396 52.037 0.035 0.000 0.628 53 A CB -0.419 18.621 19.000 0.066 0.000 0.814 53 A HN 0.173 nan 8.150 nan 0.000 0.444 54 R N -0.650 119.864 120.500 0.024 0.000 2.070 54 R HA -0.093 4.247 4.340 0.000 0.000 0.232 54 R C 2.353 178.659 176.300 0.010 0.000 1.138 54 R CA 1.539 57.650 56.100 0.019 0.000 0.936 54 R CB -0.393 29.916 30.300 0.015 0.000 0.839 54 R HN 0.471 nan 8.270 nan 0.000 0.429 55 R N 0.698 121.198 120.500 0.001 0.000 2.200 55 R HA -0.093 4.247 4.340 0.000 0.000 0.234 55 R C 1.901 178.194 176.300 -0.011 0.000 1.127 55 R CA 0.937 57.034 56.100 -0.005 0.000 0.989 55 R CB -0.254 30.041 30.300 -0.010 0.000 0.869 55 R HN 0.258 nan 8.270 nan 0.000 0.459 56 L N -0.123 121.086 121.223 -0.023 0.000 2.592 56 L HA 0.175 4.515 4.340 0.000 0.000 0.227 56 L C 0.968 177.853 176.870 0.025 0.000 1.127 56 L CA 0.065 54.885 54.840 -0.034 0.000 0.884 56 L CB 0.147 42.118 42.059 -0.147 0.000 1.065 56 L HN 0.317 nan 8.230 nan 0.000 0.457 57 G N 1.410 110.226 108.800 0.027 0.000 2.341 57 G HA2 -0.273 3.687 3.960 0.000 0.000 0.292 57 G HA3 -0.273 3.687 3.960 0.000 0.000 0.292 57 G C 0.397 175.332 174.900 0.059 0.000 1.021 57 G CA 0.520 45.644 45.100 0.040 0.000 0.905 57 G HN 0.315 nan 8.290 nan 0.000 0.508 58 V N -3.599 116.359 119.914 0.073 0.000 2.881 58 V HA 0.597 4.717 4.120 0.000 0.000 0.303 58 V C 1.080 177.215 176.094 0.068 0.000 1.070 58 V CA 0.348 62.704 62.300 0.093 0.000 1.074 58 V CB 1.470 33.371 31.823 0.131 0.000 1.012 58 V HN 0.334 nan 8.190 nan 0.000 0.482 59 E N 1.131 121.370 120.200 0.064 0.000 2.472 59 E HA 0.183 4.533 4.350 0.000 0.000 0.196 59 E C -0.155 176.475 176.600 0.051 0.000 1.033 59 E CA 0.431 56.861 56.400 0.050 0.000 0.886 59 E CB 0.604 30.330 29.700 0.043 0.000 0.944 59 E HN 0.905 nan 8.360 nan 0.000 0.492 60 T N 0.447 115.039 114.554 0.062 0.000 2.993 60 T HA 0.323 4.673 4.350 0.000 0.000 0.312 60 T C -0.783 173.957 174.700 0.067 0.000 1.115 60 T CA -0.586 61.551 62.100 0.061 0.000 1.027 60 T CB 2.515 71.421 68.868 0.062 0.000 1.116 60 T HN -0.247 nan 8.240 nan 0.000 0.464 61 V N 4.146 124.097 119.914 0.062 0.000 2.350 61 V HA 0.467 4.588 4.120 0.000 0.000 0.285 61 V C -0.238 175.892 176.094 0.059 0.000 1.014 61 V CA -0.761 61.578 62.300 0.064 0.000 0.831 61 V CB 1.008 32.868 31.823 0.062 0.000 1.000 61 V HN 0.776 nan 8.190 nan 0.000 0.433 62 I N 4.229 124.833 120.570 0.058 0.000 2.315 62 I HA 0.548 4.718 4.170 0.000 0.000 0.291 62 I C 0.736 176.884 176.117 0.051 0.000 1.006 62 I CA -0.386 60.946 61.300 0.054 0.000 1.265 62 I CB 1.522 39.552 38.000 0.050 0.000 1.387 62 I HN 0.625 nan 8.210 nan 0.000 0.475 63 A N 5.101 127.953 122.820 0.054 0.000 2.310 63 A HA 0.544 4.864 4.320 0.000 0.000 0.300 63 A C 0.653 178.267 177.584 0.050 0.000 1.269 63 A CA -0.339 51.728 52.037 0.050 0.000 0.909 63 A CB -0.094 18.933 19.000 0.046 0.000 1.144 63 A HN 0.923 nan 8.150 nan 0.000 0.540 64 G N 1.953 110.778 108.800 0.043 0.000 3.161 64 G HA2 0.569 4.529 3.960 0.000 0.000 0.328 64 G HA3 0.569 4.529 3.960 0.000 0.000 0.328 64 G C 0.239 175.163 174.900 0.040 0.000 1.037 64 G CA 0.330 45.453 45.100 0.039 0.000 1.416 64 G HN 1.438 nan 8.290 nan 0.000 0.486 65 G N 0.005 108.832 108.800 0.045 0.000 2.348 65 G HA2 0.627 4.587 3.960 0.000 0.000 0.296 65 G HA3 0.627 4.587 3.960 0.000 0.000 0.296 65 G C 0.127 175.057 174.900 0.051 0.000 1.258 65 G CA 0.143 45.269 45.100 0.043 0.000 0.868 65 G HN 0.769 nan 8.290 nan 0.000 0.488 66 G N -1.128 107.700 108.800 0.048 0.000 2.510 66 G HA2 0.427 4.387 3.960 0.000 0.000 0.280 66 G HA3 0.427 4.387 3.960 0.000 0.000 0.280 66 G C 0.507 175.440 174.900 0.055 0.000 1.386 66 G CA 0.681 45.816 45.100 0.057 0.000 1.047 66 G HN 0.413 nan 8.290 nan 0.000 0.527 67 D N -0.141 120.296 120.400 0.061 0.000 2.149 67 D HA -0.131 4.509 4.640 0.000 0.000 0.198 67 D C 2.476 178.785 176.300 0.015 0.000 0.990 67 D CA 1.552 55.578 54.000 0.043 0.000 0.839 67 D CB -0.568 40.264 40.800 0.055 0.000 0.948 67 D HN 0.415 nan 8.370 nan 0.000 0.460 68 G N 0.388 109.200 108.800 0.021 0.000 2.446 68 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 68 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 68 G C 1.749 176.658 174.900 0.015 0.000 1.168 68 G CA 1.460 46.569 45.100 0.014 0.000 0.771 68 G HN 0.227 nan 8.290 nan 0.000 0.551 69 T N 1.223 115.790 114.554 0.022 0.000 2.821 69 T HA -0.004 4.346 4.350 0.000 0.000 0.267 69 T C 2.406 177.118 174.700 0.019 0.000 1.046 69 T CA 0.858 62.975 62.100 0.028 0.000 1.139 69 T CB -0.138 68.752 68.868 0.037 0.000 0.871 69 T HN 0.262 nan 8.240 nan 0.000 0.454 70 I N 1.404 121.978 120.570 0.007 0.000 2.226 70 I HA -0.195 3.975 4.170 0.000 0.000 0.245 70 I C 2.515 178.603 176.117 -0.048 0.000 1.100 70 I CA 1.169 62.455 61.300 -0.023 0.000 1.374 70 I CB -0.469 37.496 38.000 -0.059 0.000 1.057 70 I HN 0.331 nan 8.210 nan 0.000 0.413 71 N N 0.445 119.120 118.700 -0.041 0.000 2.043 71 N HA -0.244 4.496 4.740 0.000 0.000 0.193 71 N C 1.884 177.389 175.510 -0.008 0.000 1.037 71 N CA 1.408 54.441 53.050 -0.029 0.000 0.851 71 N CB -0.057 38.432 38.487 0.005 0.000 1.027 71 N HN 0.367 nan 8.380 nan 0.000 0.422 72 E N 0.381 120.586 120.200 0.008 0.000 2.058 72 E HA -0.171 4.179 4.350 0.000 0.000 0.194 72 E C 2.006 178.617 176.600 0.020 0.000 0.997 72 E CA 1.007 57.417 56.400 0.018 0.000 0.801 72 E CB 0.177 29.895 29.700 0.030 0.000 0.746 72 E HN 0.105 nan 8.360 nan 0.000 0.450 73 V N 0.097 120.024 119.914 0.021 0.000 2.307 73 V HA -0.235 3.885 4.120 0.000 0.000 0.245 73 V C 2.304 178.403 176.094 0.010 0.000 1.045 73 V CA 1.866 64.182 62.300 0.027 0.000 1.024 73 V CB -0.424 31.419 31.823 0.034 0.000 0.651 73 V HN 0.225 nan 8.190 nan 0.000 0.449 74 S N -0.298 115.394 115.700 -0.012 0.000 2.370 74 S HA -0.216 4.254 4.470 0.000 0.000 0.226 74 S C 2.087 176.674 174.600 -0.021 0.000 1.033 74 S CA 2.016 60.200 58.200 -0.028 0.000 1.011 74 S CB -0.433 62.726 63.200 -0.069 0.000 0.852 74 S HN 0.689 nan 8.310 nan 0.000 0.457 75 T N 2.085 116.629 114.554 -0.016 0.000 2.759 75 T HA -0.054 4.296 4.350 0.000 0.000 0.269 75 T C 2.051 176.749 174.700 -0.004 0.000 1.042 75 T CA 1.251 63.345 62.100 -0.011 0.000 1.140 75 T CB -0.389 68.478 68.868 -0.001 0.000 0.864 75 T HN 0.469 nan 8.240 nan 0.000 0.455 76 A N 0.871 123.692 122.820 0.003 0.000 1.897 76 A HA 0.105 4.425 4.320 0.000 0.000 0.215 76 A C 2.167 179.755 177.584 0.006 0.000 1.181 76 A CA 0.839 52.879 52.037 0.006 0.000 0.620 76 A CB -0.693 18.315 19.000 0.015 0.000 0.821 76 A HN 0.350 nan 8.150 nan 0.000 0.443 77 L N -0.639 120.588 121.223 0.008 0.000 2.083 77 L HA -0.085 4.255 4.340 0.000 0.000 0.209 77 L C 2.104 178.975 176.870 0.002 0.000 1.083 77 L CA 1.354 56.199 54.840 0.009 0.000 0.752 77 L CB -0.576 41.490 42.059 0.011 0.000 0.899 77 L HN 0.344 nan 8.230 nan 0.000 0.433 78 I N -0.814 119.752 120.570 -0.006 0.000 2.614 78 I HA -0.248 3.922 4.170 0.000 0.000 0.258 78 I C 2.202 178.315 176.117 -0.008 0.000 1.189 78 I CA 1.196 62.489 61.300 -0.011 0.000 1.462 78 I CB -0.300 37.686 38.000 -0.022 0.000 1.092 78 I HN 0.412 nan 8.210 nan 0.000 0.442 79 Q N -0.373 119.424 119.800 -0.005 0.000 2.425 79 Q HA 0.156 4.496 4.340 0.000 0.000 0.204 79 Q C 0.454 176.453 176.000 -0.002 0.000 0.933 79 Q CA 0.156 55.957 55.803 -0.004 0.000 0.939 79 Q CB 0.369 29.104 28.738 -0.004 0.000 1.044 79 Q HN 0.410 nan 8.270 nan 0.000 0.513 80 I N 1.466 122.036 120.570 0.000 0.000 2.436 80 I HA 0.022 4.192 4.170 0.000 0.000 0.289 80 I C 0.849 176.967 176.117 0.001 0.000 1.083 80 I CA 0.045 61.347 61.300 0.002 0.000 1.372 80 I CB 0.761 38.765 38.000 0.007 0.000 1.408 80 I HN -0.042 nan 8.210 nan 0.000 0.516 81 R N 2.155 122.656 120.500 0.000 0.000 2.287 81 R HA 0.093 4.433 4.340 0.000 0.000 0.197 81 R C -0.189 176.112 176.300 0.001 0.000 0.900 81 R CA 0.149 56.249 56.100 -0.000 0.000 1.052 81 R CB 0.007 30.305 30.300 -0.002 0.000 1.117 81 R HN 0.462 nan 8.270 nan 0.000 0.568 82 D N 1.730 122.131 120.400 0.002 0.000 2.422 82 D HA 0.256 4.896 4.640 0.000 0.000 0.263 82 D C 1.001 177.304 176.300 0.004 0.000 1.334 82 D CA 1.233 55.235 54.000 0.002 0.000 1.105 82 D CB -0.118 40.683 40.800 0.002 0.000 1.107 82 D HN 0.371 nan 8.370 nan 0.000 0.522 83 G N 1.167 109.969 108.800 0.004 0.000 2.509 83 G HA2 -0.256 3.704 3.960 0.000 0.000 0.259 83 G HA3 -0.256 3.704 3.960 0.000 0.000 0.259 83 G C -0.329 174.575 174.900 0.007 0.000 1.169 83 G CA -0.104 44.999 45.100 0.006 0.000 0.953 83 G HN 0.473 nan 8.290 nan 0.000 0.563 84 V N 1.812 121.732 119.914 0.009 0.000 2.370 84 V HA 0.686 4.806 4.120 0.000 0.000 0.283 84 V C 1.054 177.157 176.094 0.014 0.000 1.023 84 V CA 0.115 62.422 62.300 0.011 0.000 0.857 84 V CB 0.682 32.512 31.823 0.012 0.000 0.985 84 V HN 1.753 nan 8.190 nan 0.000 0.443 85 A N 7.393 130.221 122.820 0.014 0.000 2.313 85 A HA 0.724 5.044 4.320 0.000 0.000 0.261 85 A C -2.339 175.258 177.584 0.022 0.000 1.090 85 A CA -1.179 50.868 52.037 0.017 0.000 0.807 85 A CB -0.112 18.896 19.000 0.014 0.000 1.055 85 A HN 0.689 nan 8.150 nan 0.000 0.492 86 P HA 0.381 nan 4.420 nan 0.000 0.272 86 P C -0.349 176.971 177.300 0.034 0.000 1.223 86 P CA 0.061 63.181 63.100 0.034 0.000 0.784 86 P CB 0.737 32.462 31.700 0.042 0.000 0.923 87 A N 2.152 124.993 122.820 0.036 0.000 2.332 87 A HA 0.381 4.701 4.320 0.000 0.000 0.258 87 A C -0.392 177.219 177.584 0.044 0.000 1.087 87 A CA -0.241 51.818 52.037 0.037 0.000 0.802 87 A CB -0.253 18.770 19.000 0.037 0.000 1.042 87 A HN 0.579 nan 8.150 nan 0.000 0.489 88 L N 1.692 122.943 121.223 0.047 0.000 2.305 88 L HA 0.638 4.978 4.340 0.000 0.000 0.281 88 L C 0.501 177.411 176.870 0.067 0.000 1.085 88 L CA 0.456 55.328 54.840 0.053 0.000 0.813 88 L CB 0.922 43.010 42.059 0.049 0.000 1.157 88 L HN 0.693 nan 8.230 nan 0.000 0.436 89 G N 5.736 114.576 108.800 0.067 0.000 2.420 89 G HA2 0.632 4.592 3.960 0.000 0.000 0.331 89 G HA3 0.632 4.592 3.960 0.000 0.000 0.331 89 G C -1.355 173.594 174.900 0.081 0.000 1.168 89 G CA -0.701 44.442 45.100 0.072 0.000 0.936 89 G HN 0.641 nan 8.290 nan 0.000 0.479 90 L N 0.831 122.108 121.223 0.089 0.000 2.342 90 L HA 0.631 4.971 4.340 0.000 0.000 0.271 90 L C -0.914 176.003 176.870 0.077 0.000 1.008 90 L CA -1.000 53.901 54.840 0.101 0.000 0.818 90 L CB 2.119 44.264 42.059 0.143 0.000 1.296 90 L HN 0.219 nan 8.230 nan 0.000 0.427 91 L N 3.319 124.586 121.223 0.075 0.000 2.388 91 L HA 0.559 4.899 4.340 0.000 0.000 0.264 91 L C -2.206 174.699 176.870 0.059 0.000 0.998 91 L CA -1.455 53.420 54.840 0.057 0.000 0.817 91 L CB 2.503 44.590 42.059 0.047 0.000 1.338 91 L HN 0.296 nan 8.230 nan 0.000 0.414 92 P HA 0.219 nan 4.420 nan 0.000 0.214 92 P C -0.659 176.665 177.300 0.040 0.000 1.807 92 P CA 0.138 63.265 63.100 0.045 0.000 0.921 92 P CB -0.005 31.715 31.700 0.033 0.000 1.835 93 L N -0.238 121.011 121.223 0.043 0.000 2.298 93 L HA 0.814 5.154 4.340 0.000 0.000 0.268 93 L C 0.788 177.683 176.870 0.042 0.000 1.010 93 L CA -0.449 54.413 54.840 0.037 0.000 0.812 93 L CB 1.134 43.212 42.059 0.033 0.000 1.331 93 L HN 0.253 nan 8.230 nan 0.000 0.450 94 G N -0.224 108.597 108.800 0.036 0.000 2.705 94 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 94 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 94 G C 0.177 175.102 174.900 0.042 0.000 1.285 94 G CA -0.200 44.923 45.100 0.039 0.000 0.800 94 G HN 0.625 nan 8.290 nan 0.000 0.611 95 T N 0.716 115.297 114.554 0.045 0.000 2.643 95 T HA 0.198 4.548 4.350 0.000 0.000 0.264 95 T C 1.804 176.552 174.700 0.080 0.000 1.045 95 T CA 2.579 64.711 62.100 0.055 0.000 1.155 95 T CB -0.328 68.581 68.868 0.069 0.000 0.863 95 T HN 1.839 nan 8.240 nan 0.000 0.420 96 A N 2.800 125.675 122.820 0.092 0.000 2.294 96 A HA 0.502 4.822 4.320 0.000 0.000 0.316 96 A C -0.113 177.524 177.584 0.088 0.000 1.359 96 A CA -0.830 51.270 52.037 0.105 0.000 0.956 96 A CB -0.068 18.988 19.000 0.093 0.000 1.155 96 A HN 0.547 nan 8.150 nan 0.000 0.544 97 N N 1.736 120.490 118.700 0.090 0.000 2.642 97 N HA 0.100 4.840 4.740 0.000 0.000 0.308 97 N C -0.289 175.286 175.510 0.107 0.000 1.914 97 N CA -0.532 52.577 53.050 0.099 0.000 0.893 97 N CB 0.535 39.071 38.487 0.081 0.000 1.322 97 N HN 0.480 nan 8.380 nan 0.000 0.490 98 D N 0.177 120.646 120.400 0.116 0.000 2.117 98 D HA -0.149 4.491 4.640 0.000 0.000 0.197 98 D C 1.010 177.390 176.300 0.134 0.000 0.987 98 D CA 1.002 55.066 54.000 0.106 0.000 0.829 98 D CB 0.051 40.909 40.800 0.096 0.000 0.961 98 D HN 0.299 nan 8.370 nan 0.000 0.460 99 F N 1.987 121.958 119.950 0.035 0.000 2.051 99 F HA -0.188 4.339 4.527 0.000 0.000 0.296 99 F C 2.392 178.212 175.800 0.033 0.000 1.122 99 F CA 1.791 59.814 58.000 0.039 0.000 1.201 99 F CB -0.417 38.612 39.000 0.048 0.000 0.978 99 F HN -0.088 nan 8.300 nan 0.000 0.472 100 A N -0.633 122.305 122.820 0.196 0.000 1.948 100 A HA -0.217 4.103 4.320 0.000 0.000 0.220 100 A C 2.175 179.743 177.584 -0.027 0.000 1.177 100 A CA 2.432 54.511 52.037 0.069 0.000 0.636 100 A CB -1.477 17.596 19.000 0.122 0.000 0.815 100 A HN 0.490 nan 8.150 nan 0.000 0.449 101 T N 0.491 115.044 114.554 -0.000 0.000 2.643 101 T HA -0.166 4.184 4.350 0.000 0.000 0.264 101 T C 2.386 177.050 174.700 -0.060 0.000 1.045 101 T CA 2.300 64.391 62.100 -0.016 0.000 1.155 101 T CB -0.534 68.339 68.868 0.009 0.000 0.863 101 T HN 0.832 nan 8.240 nan 0.000 0.420 102 S N 1.975 117.622 115.700 -0.089 0.000 2.419 102 S HA 0.009 4.479 4.470 0.000 0.000 0.233 102 S C 2.284 176.772 174.600 -0.186 0.000 1.016 102 S CA 0.960 59.087 58.200 -0.121 0.000 0.974 102 S CB -0.539 62.590 63.200 -0.118 0.000 0.786 102 S HN 0.494 nan 8.310 nan 0.000 0.492 103 A N 1.148 123.796 122.820 -0.287 0.000 2.168 103 A HA 0.472 4.792 4.320 0.000 0.000 0.215 103 A C 1.821 179.319 177.584 -0.143 0.000 1.152 103 A CA 0.738 52.602 52.037 -0.289 0.000 0.716 103 A CB -1.361 17.395 19.000 -0.407 0.000 0.794 103 A HN 1.639 nan 8.150 nan 0.000 0.465 104 G N 0.022 108.762 108.800 -0.101 0.000 2.198 104 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 104 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 104 G C 0.162 175.041 174.900 -0.035 0.000 1.042 104 G CA 0.243 45.310 45.100 -0.055 0.000 0.791 104 G HN 1.329 nan 8.290 nan 0.000 0.502 105 I N -2.032 118.520 120.570 -0.030 0.000 2.720 105 I HA 0.624 4.794 4.170 0.000 0.000 0.287 105 I C -1.573 174.546 176.117 0.003 0.000 1.090 105 I CA -2.554 58.743 61.300 -0.005 0.000 1.384 105 I CB 0.349 38.357 38.000 0.014 0.000 1.420 105 I HN -0.100 nan 8.210 nan 0.000 0.575 106 P HA 0.020 nan 4.420 nan 0.000 0.264 106 P C -0.137 177.171 177.300 0.013 0.000 1.183 106 P CA 0.161 63.268 63.100 0.012 0.000 0.763 106 P CB 0.489 32.199 31.700 0.016 0.000 0.807 107 E N 1.575 121.781 120.200 0.010 0.000 2.216 107 E HA -0.001 4.349 4.350 0.000 0.000 0.192 107 E C 0.570 177.177 176.600 0.012 0.000 0.988 107 E CA 0.292 56.699 56.400 0.011 0.000 0.834 107 E CB 0.054 29.758 29.700 0.008 0.000 0.772 107 E HN 0.513 nan 8.360 nan 0.000 0.479 108 A N 1.113 123.939 122.820 0.011 0.000 2.409 108 A HA 0.134 4.454 4.320 0.000 0.000 0.267 108 A C 0.831 178.423 177.584 0.013 0.000 1.127 108 A CA -0.311 51.732 52.037 0.011 0.000 0.795 108 A CB 0.401 19.407 19.000 0.009 0.000 1.061 108 A HN 0.050 nan 8.150 nan 0.000 0.502 109 L N 2.144 123.374 121.223 0.012 0.000 2.012 109 L HA -0.187 4.153 4.340 0.000 0.000 0.210 109 L C 2.527 179.404 176.870 0.012 0.000 1.073 109 L CA 2.589 57.437 54.840 0.013 0.000 0.748 109 L CB -0.738 41.327 42.059 0.010 0.000 0.891 109 L HN 0.916 nan 8.230 nan 0.000 0.431 110 D N -0.734 119.670 120.400 0.007 0.000 2.123 110 D HA -0.259 4.381 4.640 0.000 0.000 0.196 110 D C 1.875 178.184 176.300 0.014 0.000 0.992 110 D CA 1.448 55.451 54.000 0.004 0.000 0.833 110 D CB -0.273 40.526 40.800 -0.001 0.000 0.954 110 D HN 0.346 nan 8.370 nan 0.000 0.455 111 K N 0.408 120.819 120.400 0.018 0.000 2.062 111 K HA 0.085 4.405 4.320 0.000 0.000 0.205 111 K C 2.361 178.981 176.600 0.033 0.000 1.051 111 K CA 0.998 57.300 56.287 0.026 0.000 0.941 111 K CB -0.089 32.423 32.500 0.021 0.000 0.719 111 K HN 0.169 nan 8.250 nan 0.000 0.440 112 A N 1.468 124.305 122.820 0.028 0.000 2.014 112 A HA -0.086 4.234 4.320 0.000 0.000 0.218 112 A C 1.967 179.575 177.584 0.040 0.000 1.163 112 A CA 0.785 52.842 52.037 0.033 0.000 0.652 112 A CB -0.346 18.672 19.000 0.030 0.000 0.808 112 A HN 0.203 nan 8.150 nan 0.000 0.449 113 L N -0.726 120.519 121.223 0.035 0.000 2.109 113 L HA -0.075 4.265 4.340 0.000 0.000 0.207 113 L C 2.320 179.224 176.870 0.056 0.000 1.086 113 L CA 2.004 56.866 54.840 0.036 0.000 0.760 113 L CB -0.480 41.590 42.059 0.018 0.000 0.910 113 L HN 0.473 nan 8.230 nan 0.000 0.437 114 K N -0.408 120.031 120.400 0.065 0.000 2.155 114 K HA -0.197 4.123 4.320 0.000 0.000 0.203 114 K C 2.052 178.729 176.600 0.127 0.000 1.052 114 K CA 0.814 57.172 56.287 0.119 0.000 0.948 114 K CB 0.087 32.661 32.500 0.123 0.000 0.728 114 K HN 0.157 nan 8.250 nan 0.000 0.448 115 L N 0.731 122.003 121.223 0.081 0.000 2.056 115 L HA -0.009 4.332 4.340 0.000 0.000 0.207 115 L C 2.062 178.971 176.870 0.064 0.000 1.078 115 L CA 1.843 56.720 54.840 0.062 0.000 0.749 115 L CB -0.578 41.507 42.059 0.044 0.000 0.901 115 L HN 0.137 nan 8.230 nan 0.000 0.433 116 A N -0.792 122.068 122.820 0.067 0.000 2.070 116 A HA -0.125 4.195 4.320 0.000 0.000 0.220 116 A C 2.181 179.811 177.584 0.076 0.000 1.159 116 A CA 2.081 54.158 52.037 0.067 0.000 0.656 116 A CB -0.672 18.366 19.000 0.062 0.000 0.800 116 A HN 0.559 nan 8.150 nan 0.000 0.453 117 I N -2.031 118.600 120.570 0.103 0.000 2.899 117 I HA 0.055 4.225 4.170 0.000 0.000 0.257 117 I C 2.593 178.788 176.117 0.129 0.000 1.115 117 I CA 0.868 62.250 61.300 0.137 0.000 1.451 117 I CB -0.030 38.089 38.000 0.198 0.000 1.251 117 I HN 0.240 nan 8.210 nan 0.000 0.456 118 A N 0.697 123.594 122.820 0.127 0.000 2.115 118 A HA 0.323 4.643 4.320 0.000 0.000 0.211 118 A C 1.530 179.087 177.584 -0.045 0.000 1.169 118 A CA 0.475 52.488 52.037 -0.040 0.000 0.787 118 A CB -0.864 18.024 19.000 -0.186 0.000 0.858 118 A HN 0.332 nan 8.150 nan 0.000 0.474 119 G N 0.411 109.215 108.800 0.007 0.000 2.647 119 G HA2 0.194 4.154 3.960 0.000 0.000 0.234 119 G HA3 0.194 4.154 3.960 0.000 0.000 0.234 119 G C -0.094 174.804 174.900 -0.005 0.000 1.252 119 G CA -0.396 44.705 45.100 0.001 0.000 0.846 119 G HN 0.362 nan 8.290 nan 0.000 0.589 120 N N -0.166 118.530 118.700 -0.007 0.000 2.508 120 N HA 0.381 5.121 4.740 0.000 0.000 0.264 120 N C 0.521 176.036 175.510 0.008 0.000 1.216 120 N CA 0.220 53.267 53.050 -0.006 0.000 0.943 120 N CB 1.497 39.978 38.487 -0.009 0.000 1.113 120 N HN 0.662 nan 8.380 nan 0.000 0.447 124 I N -1.753 118.840 120.570 0.039 0.000 3.108 124 I HA 0.654 4.824 4.170 0.000 0.000 0.312 124 I C -0.568 175.567 176.117 0.031 0.000 1.095 124 I CA -0.968 60.363 61.300 0.051 0.000 1.000 124 I CB 1.874 39.933 38.000 0.099 0.000 1.229 124 I HN 0.199 nan 8.210 nan 0.000 0.454 130 N N 3.541 122.285 118.700 0.074 0.000 2.741 130 N HA -0.167 4.573 4.740 0.000 0.000 0.251 130 N C 0.383 175.911 175.510 0.030 0.000 1.112 130 N CA 1.642 54.714 53.050 0.037 0.000 0.750 130 N CB -1.243 37.214 38.487 -0.049 0.000 1.119 130 N HN 1.139 nan 8.380 nan 0.000 0.561 131 D N -2.500 117.930 120.400 0.049 0.000 3.077 131 D HA -0.233 4.407 4.640 0.000 0.000 0.217 131 D C 1.086 177.395 176.300 0.015 0.000 1.162 131 D CA 1.994 56.011 54.000 0.028 0.000 0.943 131 D CB -0.725 40.084 40.800 0.015 0.000 1.122 131 D HN 0.880 nan 8.370 nan 0.000 0.413 132 K N -1.971 118.441 120.400 0.019 0.000 2.410 132 K HA 0.159 4.479 4.320 0.000 0.000 0.204 132 K C 0.722 177.339 176.600 0.028 0.000 1.268 132 K CA 0.360 56.657 56.287 0.017 0.000 0.896 132 K CB 0.221 32.727 32.500 0.011 0.000 1.401 132 K HN 0.182 nan 8.250 nan 0.000 0.479 133 T N -0.276 114.307 114.554 0.048 0.000 2.855 133 T HA 0.624 4.974 4.350 0.000 0.000 0.281 133 T C -0.030 174.724 174.700 0.089 0.000 1.007 133 T CA -0.883 61.258 62.100 0.068 0.000 1.009 133 T CB 1.384 70.306 68.868 0.090 0.000 0.983 133 T HN 0.278 nan 8.240 nan 0.000 0.455 134 C N 2.314 121.660 119.300 0.078 0.000 2.564 134 C HA 1.007 5.467 4.460 0.000 0.000 0.381 134 C C -0.776 174.317 174.990 0.172 0.000 1.297 134 C CA -0.783 58.263 59.018 0.046 0.000 1.846 134 C CB 0.643 28.366 27.740 -0.028 0.000 2.198 134 C HN 1.047 nan 8.230 nan 0.000 0.507 135 F N -1.052 118.879 119.950 -0.031 0.000 2.690 135 F HA 0.533 5.060 4.527 0.000 0.000 0.311 135 F C -0.639 175.116 175.800 -0.075 0.000 1.111 135 F CA -0.858 57.113 58.000 -0.048 0.000 1.003 135 F CB 0.517 39.505 39.000 -0.020 0.000 1.283 135 F HN 0.470 nan 8.300 nan 0.000 0.442 136 I N 1.479 122.065 120.570 0.027 0.000 3.941 136 I HA 0.251 4.421 4.170 0.000 0.000 0.321 136 I C -0.045 176.043 176.117 -0.048 0.000 1.284 136 I CA 0.170 61.366 61.300 -0.173 0.000 1.226 136 I CB -0.111 37.611 38.000 -0.462 0.000 1.045 136 I HN 0.762 nan 8.210 nan 0.000 0.420 140 T N -0.196 114.244 114.554 -0.189 0.000 2.885 140 T HA 0.905 5.255 4.350 0.000 0.000 0.285 140 T C 0.106 174.446 174.700 -0.599 0.000 1.019 140 T CA -0.217 61.709 62.100 -0.290 0.000 1.010 140 T CB 1.983 70.709 68.868 -0.238 0.000 1.022 140 T HN 2.012 nan 8.240 nan 0.000 0.466 141 G N -0.299 108.011 108.800 -0.817 0.000 2.682 141 G HA2 0.707 4.668 3.960 0.000 0.000 0.300 141 G HA3 0.707 4.668 3.960 0.000 0.000 0.300 141 G C -0.647 173.891 174.900 -0.605 0.000 1.391 141 G CA -0.741 43.679 45.100 -1.133 0.000 0.990 141 G HN 1.052 nan 8.290 nan 0.000 0.501 142 G N -0.337 108.163 108.800 -0.501 0.000 2.571 142 G HA2 0.655 4.615 3.960 0.000 0.000 0.304 142 G HA3 0.655 4.615 3.960 0.000 0.000 0.304 142 G C -1.372 173.362 174.900 -0.276 0.000 1.314 142 G CA -0.683 44.276 45.100 -0.236 0.000 0.975 142 G HN 0.383 nan 8.290 nan 0.000 0.485 143 F N 0.560 120.445 119.950 -0.108 0.000 2.422 143 F HA 0.806 5.333 4.527 0.000 0.000 0.333 143 F C 1.030 176.812 175.800 -0.030 0.000 1.095 143 F CA 0.656 58.626 58.000 -0.050 0.000 1.038 143 F CB 2.156 41.144 39.000 -0.020 0.000 1.156 143 F HN 0.990 nan 8.300 nan 0.000 0.483 144 G N 1.036 109.921 108.800 0.141 0.000 2.181 144 G HA2 0.265 4.225 3.960 0.000 0.000 0.098 144 G HA3 0.265 4.225 3.960 0.000 0.000 0.098 144 G C -0.944 173.986 174.900 0.051 0.000 1.237 144 G CA -0.282 44.873 45.100 0.093 0.000 1.238 144 G HN 0.903 nan 8.290 nan 0.000 0.468 145 T N -0.676 113.896 114.554 0.032 0.000 2.848 145 T HA 0.754 5.104 4.350 0.000 0.000 0.285 145 T C 0.062 174.766 174.700 0.007 0.000 0.995 145 T CA -0.522 61.589 62.100 0.018 0.000 0.970 145 T CB 2.190 71.071 68.868 0.022 0.000 0.976 145 T HN 0.756 nan 8.240 nan 0.000 0.441 146 R N 1.707 122.205 120.500 -0.004 0.000 2.726 146 R HA 0.410 4.750 4.340 0.000 0.000 0.272 146 R C 0.344 176.641 176.300 -0.004 0.000 1.097 146 R CA -0.804 55.291 56.100 -0.010 0.000 1.198 146 R CB 0.516 30.807 30.300 -0.014 0.000 1.114 146 R HN 0.621 nan 8.270 nan 0.000 0.550 147 I N 2.047 122.613 120.570 -0.005 0.000 2.671 147 I HA -0.070 4.100 4.170 0.000 0.000 0.285 147 I C 0.166 176.274 176.117 -0.015 0.000 1.148 147 I CA 0.834 62.126 61.300 -0.012 0.000 1.386 147 I CB 0.266 38.258 38.000 -0.014 0.000 1.406 147 I HN 0.530 nan 8.210 nan 0.000 0.540 148 T N 4.962 119.505 114.554 -0.018 0.000 2.928 148 T HA 0.242 4.592 4.350 0.000 0.000 0.284 148 T C 0.512 175.201 174.700 -0.019 0.000 1.008 148 T CA -0.548 61.543 62.100 -0.015 0.000 1.057 148 T CB 1.376 70.237 68.868 -0.012 0.000 1.018 148 T HN 0.504 nan 8.240 nan 0.000 0.493 160 G N 0.547 109.311 108.800 -0.060 0.000 2.312 160 G HA2 0.462 4.422 3.960 0.000 0.000 0.347 160 G HA3 0.462 4.422 3.960 0.000 0.000 0.347 160 G C 0.029 174.972 174.900 0.072 0.000 1.564 160 G CA 0.010 45.069 45.100 -0.069 0.000 0.981 160 G HN 1.195 nan 8.290 nan 0.000 0.678 161 G N -0.910 107.935 108.800 0.076 0.000 2.668 161 G HA2 0.041 4.001 3.960 0.000 0.000 0.266 161 G HA3 0.041 4.001 3.960 0.000 0.000 0.266 161 G C 1.400 176.351 174.900 0.085 0.000 1.328 161 G CA 0.760 45.919 45.100 0.099 0.000 0.911 161 G HN 1.933 nan 8.290 nan 0.000 0.567 162 V N 0.165 120.090 119.914 0.019 0.000 2.511 162 V HA -0.230 3.890 4.120 0.000 0.000 0.257 162 V C 3.009 179.055 176.094 -0.079 0.000 1.088 162 V CA 3.187 65.442 62.300 -0.074 0.000 1.098 162 V CB -0.756 31.013 31.823 -0.090 0.000 0.674 162 V HN 1.013 nan 8.190 nan 0.000 0.470 163 S N -1.492 114.206 115.700 -0.002 0.000 2.406 163 S HA -0.170 4.300 4.470 0.000 0.000 0.228 163 S C 1.897 176.518 174.600 0.034 0.000 1.020 163 S CA 1.118 59.306 58.200 -0.020 0.000 0.965 163 S CB -0.313 62.944 63.200 0.097 0.000 0.798 163 S HN 0.709 nan 8.310 nan 0.000 0.488 164 Y N 1.808 122.081 120.300 -0.045 0.000 2.200 164 Y HA 0.036 4.586 4.550 0.000 0.000 0.290 164 Y C 1.928 177.790 175.900 -0.065 0.000 1.137 164 Y CA 1.438 59.521 58.100 -0.028 0.000 1.163 164 Y CB -0.724 37.724 38.460 -0.020 0.000 0.988 164 Y HN 0.336 nan 8.280 nan 0.000 0.518 165 L N 0.183 121.303 121.223 -0.170 0.000 2.017 165 L HA -0.164 4.177 4.340 0.000 0.000 0.208 165 L C 2.160 178.857 176.870 -0.288 0.000 1.073 165 L CA 1.862 56.530 54.840 -0.286 0.000 0.745 165 L CB -0.796 41.135 42.059 -0.214 0.000 0.894 165 L HN 0.300 nan 8.230 nan 0.000 0.432 166 I N -1.111 119.287 120.570 -0.286 0.000 2.141 166 I HA -0.246 3.924 4.170 0.000 0.000 0.236 166 I C 2.423 178.391 176.117 -0.247 0.000 1.071 166 I CA 1.125 62.228 61.300 -0.327 0.000 1.345 166 I CB -0.644 37.067 38.000 -0.482 0.000 1.066 166 I HN 0.343 nan 8.210 nan 0.000 0.406 167 H N 0.212 119.228 119.070 -0.089 0.000 2.470 167 H HA 0.066 4.622 4.556 0.000 0.000 0.289 167 H C 2.062 177.335 175.328 -0.091 0.000 1.033 167 H CA 1.180 57.188 56.048 -0.067 0.000 1.331 167 H CB -0.503 29.246 29.762 -0.022 0.000 1.414 167 H HN 0.347 nan 8.280 nan 0.000 0.545 168 G N 1.256 110.020 108.800 -0.060 0.000 2.655 168 G HA2 0.033 3.993 3.960 0.000 0.000 0.217 168 G HA3 0.033 3.993 3.960 0.000 0.000 0.217 168 G C 0.834 175.568 174.900 -0.277 0.000 1.279 168 G CA -0.090 44.897 45.100 -0.189 0.000 0.870 168 G HN 0.181 nan 8.290 nan 0.000 0.560 174 T N 0.703 115.312 114.554 0.091 0.000 2.928 174 T HA 0.668 5.018 4.350 0.000 0.000 0.296 174 T C -0.057 174.670 174.700 0.046 0.000 1.000 174 T CA -0.713 61.437 62.100 0.082 0.000 0.989 174 T CB 1.600 70.503 68.868 0.059 0.000 1.005 174 T HN 0.112 nan 8.240 nan 0.000 0.442 175 L N 3.033 124.269 121.223 0.023 0.000 2.380 175 L HA 0.554 4.894 4.340 0.000 0.000 0.273 175 L C 0.077 176.968 176.870 0.035 0.000 1.138 175 L CA -0.208 54.642 54.840 0.016 0.000 0.832 175 L CB 0.969 43.012 42.059 -0.027 0.000 1.124 175 L HN 0.877 nan 8.230 nan 0.000 0.454 176 T N 3.276 117.869 114.554 0.065 0.000 3.170 176 T HA 0.258 4.609 4.350 0.000 0.000 0.315 176 T C -2.615 172.130 174.700 0.074 0.000 0.967 176 T CA -0.998 61.139 62.100 0.061 0.000 1.024 176 T CB 1.699 70.607 68.868 0.066 0.000 1.018 176 T HN 0.359 nan 8.240 nan 0.000 0.449 177 P HA 0.141 nan 4.420 nan 0.000 0.263 177 P C -0.797 176.462 177.300 -0.068 0.000 1.168 177 P CA 0.436 63.500 63.100 -0.059 0.000 0.759 177 P CB 0.736 32.407 31.700 -0.048 0.000 0.782 178 D N 1.017 121.270 120.400 -0.245 0.000 2.602 178 D HA 0.226 4.866 4.640 0.000 0.000 0.236 178 D C -0.633 175.470 176.300 -0.328 0.000 1.209 178 D CA -0.883 53.030 54.000 -0.145 0.000 0.831 178 D CB 2.187 43.114 40.800 0.213 0.000 1.478 178 D HN 0.197 nan 8.370 nan 0.000 0.438 179 R N 0.745 121.139 120.500 -0.178 0.000 2.590 179 R HA 0.467 4.807 4.340 0.000 0.000 0.274 179 R C -0.530 175.746 176.300 -0.040 0.000 1.061 179 R CA -0.002 56.006 56.100 -0.153 0.000 1.081 179 R CB 0.042 30.251 30.300 -0.152 0.000 0.984 179 R HN 0.580 nan 8.270 nan 0.000 0.448 180 C N 1.556 120.868 119.300 0.020 0.000 3.239 180 C HA 0.529 4.989 4.460 0.000 0.000 0.329 180 C C -1.086 174.039 174.990 0.225 0.000 1.252 180 C CA -0.966 58.175 59.018 0.205 0.000 1.323 180 C CB 1.576 29.585 27.740 0.449 0.000 1.663 180 C HN 1.012 nan 8.230 nan 0.000 0.487 181 E N 1.778 122.164 120.200 0.311 0.000 2.187 181 E HA 0.785 5.135 4.350 0.000 0.000 0.268 181 E C -1.338 175.549 176.600 0.479 0.000 0.896 181 E CA -0.621 55.993 56.400 0.358 0.000 0.766 181 E CB 1.424 31.345 29.700 0.368 0.000 1.142 181 E HN 0.741 nan 8.360 nan 0.000 0.408 182 I N 3.953 124.871 120.570 0.580 0.000 2.498 182 I HA 0.478 4.648 4.170 0.000 0.000 0.290 182 I C -0.148 176.377 176.117 0.681 0.000 1.032 182 I CA -0.840 60.822 61.300 0.603 0.000 1.073 182 I CB 1.875 40.229 38.000 0.590 0.000 1.251 182 I HN 0.387 nan 8.210 nan 0.000 0.426 183 R N 3.278 124.108 120.500 0.550 0.000 2.740 183 R HA 0.814 5.154 4.340 0.000 0.000 0.282 183 R C -0.460 175.898 176.300 0.097 0.000 0.969 183 R CA -0.796 55.560 56.100 0.426 0.000 0.918 183 R CB 2.684 33.192 30.300 0.347 0.000 1.175 183 R HN 0.859 nan 8.270 nan 0.000 0.464 184 G N 0.031 108.679 108.800 -0.253 0.000 2.727 184 G HA2 0.169 4.129 3.960 0.000 0.000 0.289 184 G HA3 0.169 4.129 3.960 0.000 0.000 0.289 184 G C 0.051 174.385 174.900 -0.942 0.000 1.418 184 G CA -0.519 43.837 45.100 -1.240 0.000 0.818 184 G HN 0.570 nan 8.290 nan 0.000 0.486 185 E N -0.232 119.369 120.200 -0.998 0.000 2.086 185 E HA -0.169 4.181 4.350 0.000 0.000 0.205 185 E C 0.237 176.831 176.600 -0.011 0.000 1.027 185 E CA 1.417 57.686 56.400 -0.218 0.000 0.830 185 E CB 0.049 29.647 29.700 -0.170 0.000 0.751 185 E HN 0.335 nan 8.360 nan 0.000 0.456 186 N N -0.803 117.888 118.700 -0.016 0.000 2.646 186 N HA 0.161 4.902 4.740 0.000 0.000 0.303 186 N C -1.522 174.076 175.510 0.147 0.000 1.921 186 N CA -0.084 53.009 53.050 0.071 0.000 0.872 186 N CB 0.782 39.302 38.487 0.055 0.000 1.327 186 N HN -0.035 nan 8.380 nan 0.000 0.492 187 F N 0.921 120.866 119.950 -0.008 0.000 2.588 187 F HA 0.336 4.863 4.527 0.000 0.000 0.318 187 F C -1.252 174.671 175.800 0.205 0.000 1.155 187 F CA -0.549 57.501 58.000 0.084 0.000 0.967 187 F CB 1.409 40.447 39.000 0.064 0.000 1.236 187 F HN 0.110 nan 8.300 nan 0.000 0.455 188 H N 5.602 124.596 119.070 -0.126 0.000 3.198 188 H HA 0.204 4.760 4.556 0.000 0.000 0.317 188 H C -2.161 173.158 175.328 -0.016 0.000 1.178 188 H CA -0.592 55.506 56.048 0.083 0.000 1.609 188 H CB 0.777 30.589 29.762 0.084 0.000 1.819 188 H HN 0.802 nan 8.280 nan 0.000 0.533 189 W N 5.434 126.758 121.300 0.039 0.000 2.761 189 W HA 0.427 5.087 4.660 0.000 0.000 0.340 189 W C -1.673 174.878 176.519 0.052 0.000 1.072 189 W CA -0.558 56.744 57.345 -0.071 0.000 1.215 189 W CB 1.803 31.250 29.460 -0.023 0.000 1.420 189 W HN 0.584 nan 8.180 nan 0.000 0.519 190 Q N 4.164 123.284 119.800 -1.133 0.000 2.284 190 Q HA 0.608 4.948 4.340 0.000 0.000 0.269 190 Q C -0.678 174.363 176.000 -1.598 0.000 1.026 190 Q CA -0.267 54.924 55.803 -1.021 0.000 0.831 190 Q CB 1.957 30.412 28.738 -0.473 0.000 1.322 190 Q HN 0.914 nan 8.270 nan 0.000 0.419 191 G N 2.126 110.160 108.800 -1.276 0.000 2.333 191 G HA2 0.108 4.068 3.960 0.000 0.000 0.288 191 G HA3 0.108 4.068 3.960 0.000 0.000 0.288 191 G C -1.808 172.956 174.900 -0.227 0.000 1.286 191 G CA -0.795 43.863 45.100 -0.737 0.000 0.865 191 G HN 0.542 nan 8.290 nan 0.000 0.506 192 D N 1.197 121.579 120.400 -0.030 0.000 2.312 192 D HA 0.597 5.237 4.640 0.000 0.000 0.252 192 D C 0.440 176.770 176.300 0.050 0.000 1.150 192 D CA 0.816 54.795 54.000 -0.036 0.000 0.870 192 D CB 1.560 42.330 40.800 -0.050 0.000 1.153 192 D HN 0.762 nan 8.370 nan 0.000 0.457 193 A N 2.048 124.714 122.820 -0.257 0.000 2.384 193 A HA 0.500 4.820 4.320 0.000 0.000 0.312 193 A C 0.163 177.461 177.584 -0.477 0.000 1.113 193 A CA -0.571 51.258 52.037 -0.346 0.000 0.779 193 A CB 1.447 20.204 19.000 -0.405 0.000 1.307 193 A HN 0.482 nan 8.150 nan 0.000 0.436 194 L N 1.323 122.451 121.223 -0.159 0.000 2.433 194 L HA 0.495 4.835 4.340 0.000 0.000 0.200 194 L C -0.345 176.618 176.870 0.155 0.000 1.059 194 L CA 1.084 55.925 54.840 0.001 0.000 0.835 194 L CB 0.674 42.741 42.059 0.014 0.000 1.076 194 L HN 0.485 nan 8.230 nan 0.000 0.481 195 V N 0.732 120.734 119.914 0.146 0.000 2.851 195 V HA 0.395 4.515 4.120 0.000 0.000 0.307 195 V C -0.885 175.315 176.094 0.176 0.000 1.129 195 V CA -0.626 61.751 62.300 0.128 0.000 0.932 195 V CB 2.261 34.062 31.823 -0.036 0.000 1.024 195 V HN -0.018 nan 8.190 nan 0.000 0.426 196 I N 3.105 123.694 120.570 0.031 0.000 2.406 196 I HA 0.704 4.875 4.170 0.000 0.000 0.290 196 I C 0.537 176.603 176.117 -0.085 0.000 0.999 196 I CA -0.385 60.895 61.300 -0.033 0.000 1.124 196 I CB 2.056 40.028 38.000 -0.047 0.000 1.289 196 I HN 0.741 nan 8.210 nan 0.000 0.441 197 G N 7.306 116.076 108.800 -0.050 0.000 2.487 197 G HA2 0.735 4.695 3.960 0.000 0.000 0.314 197 G HA3 0.735 4.695 3.960 0.000 0.000 0.314 197 G C -0.811 174.029 174.900 -0.099 0.000 1.267 197 G CA -0.320 44.754 45.100 -0.043 0.000 0.937 197 G HN 0.497 nan 8.290 nan 0.000 0.481 198 I N 2.739 123.279 120.570 -0.051 0.000 2.420 198 I HA 0.493 4.663 4.170 0.000 0.000 0.282 198 I C 0.432 176.606 176.117 0.094 0.000 1.019 198 I CA -0.601 60.680 61.300 -0.032 0.000 1.130 198 I CB 2.037 40.050 38.000 0.022 0.000 1.262 198 I HN 0.541 nan 8.210 nan 0.000 0.454 199 G N 2.822 111.692 108.800 0.115 0.000 2.524 199 G HA2 0.222 4.182 3.960 0.000 0.000 0.310 199 G HA3 0.222 4.182 3.960 0.000 0.000 0.310 199 G C -0.085 174.953 174.900 0.230 0.000 1.279 199 G CA -0.401 44.828 45.100 0.215 0.000 0.974 199 G HN 0.524 nan 8.290 nan 0.000 0.484 200 N N 0.420 119.300 118.700 0.301 0.000 2.432 200 N HA 0.149 4.889 4.740 0.000 0.000 0.174 200 N C 1.230 176.868 175.510 0.212 0.000 1.037 200 N CA 0.987 54.153 53.050 0.193 0.000 0.892 200 N CB 0.281 38.841 38.487 0.122 0.000 1.049 200 N HN 0.660 nan 8.380 nan 0.000 0.442 201 G N -0.712 108.249 108.800 0.269 0.000 2.557 201 G HA2 0.338 4.298 3.960 0.000 0.000 0.302 201 G HA3 0.338 4.298 3.960 0.000 0.000 0.302 201 G C 0.395 175.377 174.900 0.136 0.000 1.311 201 G CA -0.441 44.808 45.100 0.248 0.000 1.030 201 G HN 0.191 nan 8.290 nan 0.000 0.509 202 R N -1.129 119.419 120.500 0.080 0.000 2.250 202 R HA 0.131 4.471 4.340 0.000 0.000 0.194 202 R C 0.724 177.045 176.300 0.034 0.000 0.927 202 R CA 0.352 56.478 56.100 0.043 0.000 1.052 202 R CB 0.252 30.559 30.300 0.012 0.000 1.055 202 R HN 0.740 nan 8.270 nan 0.000 0.537 203 Q N 0.090 119.914 119.800 0.040 0.000 2.484 203 Q HA 0.805 5.145 4.340 0.000 0.000 0.285 203 Q C -1.452 174.567 176.000 0.031 0.000 1.097 203 Q CA -1.040 54.777 55.803 0.023 0.000 0.802 203 Q CB 2.571 31.315 28.738 0.010 0.000 1.444 203 Q HN -0.018 nan 8.270 nan 0.000 0.429 204 A N -0.382 122.438 122.820 0.001 0.000 2.568 204 A HA 0.752 5.072 4.320 0.000 0.000 0.291 204 A C 0.258 177.825 177.584 -0.028 0.000 1.159 204 A CA -0.297 51.732 52.037 -0.012 0.000 0.679 204 A CB 0.847 19.817 19.000 -0.050 0.000 1.285 204 A HN 1.654 nan 8.150 nan 0.000 0.428 205 G N -0.729 108.042 108.800 -0.047 0.000 2.341 205 G HA2 0.281 4.241 3.960 0.000 0.000 0.292 205 G HA3 0.281 4.241 3.960 0.000 0.000 0.292 205 G C 1.674 176.647 174.900 0.123 0.000 1.021 205 G CA 1.389 46.461 45.100 -0.046 0.000 0.905 205 G HN 2.941 nan 8.290 nan 0.000 0.508 206 G N -1.767 107.112 108.800 0.131 0.000 2.460 206 G HA2 0.395 4.355 3.960 0.000 0.000 0.259 206 G HA3 0.395 4.355 3.960 0.000 0.000 0.259 206 G C 1.815 176.750 174.900 0.059 0.000 0.959 206 G CA 0.723 45.896 45.100 0.121 0.000 1.330 206 G HN 2.595 nan 8.290 nan 0.000 0.451 207 G N 0.153 108.972 108.800 0.030 0.000 2.336 207 G HA2 -0.218 3.742 3.960 0.000 0.000 0.233 207 G HA3 -0.218 3.742 3.960 0.000 0.000 0.233 207 G C 0.621 175.506 174.900 -0.024 0.000 1.053 207 G CA 1.021 46.124 45.100 0.006 0.000 0.625 207 G HN 1.567 nan 8.290 nan 0.000 0.511 208 Q N 1.143 120.914 119.800 -0.047 0.000 2.242 208 Q HA 0.477 4.817 4.340 0.000 0.000 0.284 208 Q C 0.335 176.300 176.000 -0.057 0.000 1.130 208 Q CA 0.520 56.266 55.803 -0.095 0.000 0.940 208 Q CB 0.713 29.369 28.738 -0.135 0.000 1.146 208 Q HN 0.492 nan 8.270 nan 0.000 0.388 209 Q N 3.186 122.957 119.800 -0.048 0.000 2.402 209 Q HA 0.177 4.517 4.340 0.000 0.000 0.238 209 Q C 0.084 176.093 176.000 0.016 0.000 1.126 209 Q CA 0.234 56.029 55.803 -0.013 0.000 0.904 209 Q CB 0.341 29.073 28.738 -0.010 0.000 1.357 209 Q HN 0.762 nan 8.270 nan 0.000 0.491 210 L N 0.535 121.777 121.223 0.032 0.000 2.253 210 L HA 0.161 4.501 4.340 0.000 0.000 0.205 210 L C 0.311 177.205 176.870 0.040 0.000 1.078 210 L CA 0.165 55.062 54.840 0.094 0.000 0.805 210 L CB 0.443 42.553 42.059 0.084 0.000 0.963 210 L HN 0.487 nan 8.230 nan 0.000 0.459 211 C N 0.870 120.178 119.300 0.014 0.000 3.169 211 C HA 0.257 4.717 4.460 0.000 0.000 0.232 211 C C -0.872 174.118 174.990 0.001 0.000 1.316 211 C CA -1.164 57.849 59.018 -0.007 0.000 1.545 211 C CB 0.180 27.920 27.740 -0.000 0.000 1.785 211 C HN 0.199 nan 8.230 nan 0.000 0.454 212 P HA -0.195 nan 4.420 nan 0.000 0.216 212 P C 1.454 178.752 177.300 -0.003 0.000 1.150 212 P CA 2.264 65.362 63.100 -0.003 0.000 0.843 212 P CB -0.072 31.625 31.700 -0.006 0.000 0.787 213 T N -3.102 111.450 114.554 -0.005 0.000 3.055 213 T HA 0.266 4.616 4.350 0.000 0.000 0.265 213 T C 1.159 175.863 174.700 0.007 0.000 1.111 213 T CA 0.273 62.372 62.100 -0.001 0.000 1.118 213 T CB -0.961 67.906 68.868 -0.002 0.000 0.909 213 T HN 0.187 nan 8.240 nan 0.000 0.501 214 A N 1.428 124.256 122.820 0.013 0.000 2.603 214 A HA 0.437 4.757 4.320 0.000 0.000 0.235 214 A C 0.047 177.646 177.584 0.025 0.000 1.035 214 A CA 0.231 52.285 52.037 0.029 0.000 0.755 214 A CB -0.366 18.663 19.000 0.048 0.000 0.954 214 A HN 0.654 nan 8.150 nan 0.000 0.511 215 L N 2.354 123.597 121.223 0.033 0.000 2.401 215 L HA 0.414 4.754 4.340 0.000 0.000 0.266 215 L C 0.955 177.853 176.870 0.048 0.000 0.991 215 L CA -0.652 54.204 54.840 0.027 0.000 0.818 215 L CB 2.038 44.108 42.059 0.019 0.000 1.321 215 L HN 0.845 nan 8.230 nan 0.000 0.413 216 I N -0.791 119.812 120.570 0.055 0.000 3.812 216 I HA 0.124 4.294 4.170 0.000 0.000 0.320 216 I C 0.455 176.611 176.117 0.065 0.000 1.276 216 I CA 0.267 61.621 61.300 0.090 0.000 1.164 216 I CB -0.274 37.819 38.000 0.156 0.000 1.009 216 I HN 0.680 nan 8.210 nan 0.000 0.431 217 N N 0.491 119.216 118.700 0.042 0.000 2.536 217 N HA 0.024 4.765 4.740 0.000 0.000 0.286 217 N C -0.118 175.405 175.510 0.022 0.000 1.577 217 N CA -0.161 52.908 53.050 0.031 0.000 0.883 217 N CB -0.369 38.135 38.487 0.028 0.000 1.390 217 N HN 0.446 nan 8.380 nan 0.000 0.491 218 D N -1.574 118.839 120.400 0.022 0.000 2.407 218 D HA 0.209 4.849 4.640 0.000 0.000 0.208 218 D C 1.208 177.516 176.300 0.014 0.000 1.083 218 D CA 0.391 54.401 54.000 0.017 0.000 0.844 218 D CB -0.237 40.573 40.800 0.017 0.000 0.967 218 D HN 0.231 nan 8.370 nan 0.000 0.506 219 G N 0.306 109.115 108.800 0.014 0.000 2.160 219 G HA2 -0.233 3.727 3.960 0.000 0.000 0.251 219 G HA3 -0.233 3.727 3.960 0.000 0.000 0.251 219 G C -0.188 174.716 174.900 0.007 0.000 1.008 219 G CA 0.676 45.782 45.100 0.010 0.000 0.724 219 G HN 0.421 nan 8.290 nan 0.000 0.514 220 L N -1.312 119.916 121.223 0.009 0.000 2.359 220 L HA 0.769 5.109 4.340 0.000 0.000 0.256 220 L C 0.279 177.169 176.870 0.033 0.000 1.026 220 L CA -1.286 53.555 54.840 0.002 0.000 0.828 220 L CB 2.026 44.083 42.059 -0.004 0.000 1.406 220 L HN 0.013 nan 8.230 nan 0.000 0.413 221 L N 0.946 122.209 121.223 0.066 0.000 2.330 221 L HA 0.542 4.882 4.340 0.000 0.000 0.271 221 L C -0.704 176.284 176.870 0.196 0.000 1.013 221 L CA -0.881 54.052 54.840 0.154 0.000 0.816 221 L CB 1.875 44.085 42.059 0.251 0.000 1.287 221 L HN 0.467 nan 8.230 nan 0.000 0.435 222 Q N 2.180 122.054 119.800 0.124 0.000 2.274 222 Q HA 0.582 4.922 4.340 0.000 0.000 0.260 222 Q C -1.208 174.732 176.000 -0.100 0.000 0.974 222 Q CA -0.754 55.073 55.803 0.040 0.000 0.876 222 Q CB 3.024 31.770 28.738 0.013 0.000 1.297 222 Q HN 0.351 nan 8.270 nan 0.000 0.446 223 L N 1.879 122.951 121.223 -0.251 0.000 2.362 223 L HA 0.672 5.012 4.340 0.000 0.000 0.271 223 L C -1.266 175.388 176.870 -0.360 0.000 1.002 223 L CA -0.425 54.114 54.840 -0.500 0.000 0.818 223 L CB 1.860 43.266 42.059 -1.089 0.000 1.298 223 L HN 0.543 nan 8.230 nan 0.000 0.420 224 R N 4.684 124.975 120.500 -0.349 0.000 2.514 224 R HA 0.681 5.021 4.340 0.000 0.000 0.296 224 R C -1.884 174.124 176.300 -0.486 0.000 1.012 224 R CA -0.324 55.521 56.100 -0.424 0.000 0.897 224 R CB 1.036 31.094 30.300 -0.403 0.000 1.184 224 R HN 0.737 nan 8.270 nan 0.000 0.440 225 I N 5.367 125.600 120.570 -0.562 0.000 2.378 225 I HA 0.382 4.552 4.170 0.000 0.000 0.291 225 I C -0.766 175.000 176.117 -0.585 0.000 0.992 225 I CA -0.751 60.253 61.300 -0.492 0.000 1.154 225 I CB 1.291 38.932 38.000 -0.598 0.000 1.315 225 I HN 0.504 nan 8.210 nan 0.000 0.448 226 F N 3.995 123.819 119.950 -0.210 0.000 2.411 226 F HA 0.399 4.926 4.527 0.000 0.000 0.352 226 F C 0.880 176.583 175.800 -0.161 0.000 1.123 226 F CA -0.545 57.358 58.000 -0.162 0.000 1.044 226 F CB 1.723 40.648 39.000 -0.125 0.000 1.135 226 F HN 0.395 nan 8.300 nan 0.000 0.461 227 T N 0.025 114.571 114.554 -0.013 0.000 2.938 227 T HA 0.931 5.281 4.350 0.000 0.000 0.285 227 T C 0.137 174.853 174.700 0.026 0.000 1.028 227 T CA -0.387 61.705 62.100 -0.013 0.000 1.005 227 T CB 1.641 70.500 68.868 -0.015 0.000 1.157 227 T HN 1.274 nan 8.240 nan 0.000 0.550 228 G N 0.335 109.147 108.800 0.021 0.000 2.603 228 G HA2 -0.069 3.891 3.960 0.000 0.000 0.686 228 G HA3 -0.069 3.891 3.960 0.000 0.000 0.686 228 G C 0.088 174.996 174.900 0.014 0.000 1.286 228 G CA -0.103 45.010 45.100 0.021 0.000 0.871 228 G HN 0.663 nan 8.290 nan 0.000 0.568 229 E N 0.298 120.505 120.200 0.012 0.000 2.299 229 E HA 0.052 4.402 4.350 0.000 0.000 0.193 229 E C 0.800 177.402 176.600 0.003 0.000 0.998 229 E CA 0.989 57.394 56.400 0.008 0.000 0.851 229 E CB 0.246 29.951 29.700 0.010 0.000 0.795 229 E HN 0.551 nan 8.360 nan 0.000 0.492 230 E N 0.152 120.354 120.200 0.002 0.000 2.244 230 E HA 0.199 4.549 4.350 0.000 0.000 0.266 230 E C 0.472 177.054 176.600 -0.030 0.000 0.914 230 E CA -0.451 55.942 56.400 -0.010 0.000 0.794 230 E CB 2.251 31.952 29.700 0.002 0.000 1.210 230 E HN -0.046 nan 8.360 nan 0.000 0.414 231 L N 1.863 123.040 121.223 -0.077 0.000 2.526 231 L HA 0.213 4.553 4.340 0.000 0.000 0.210 231 L C 1.908 178.682 176.870 -0.161 0.000 1.048 231 L CA 0.713 55.453 54.840 -0.168 0.000 0.852 231 L CB -0.258 41.641 42.059 -0.266 0.000 1.128 231 L HN 0.642 nan 8.230 nan 0.000 0.482 232 L N 1.181 122.350 121.223 -0.090 0.000 1.978 232 L HA -0.169 4.171 4.340 0.000 0.000 0.218 232 L C -0.440 176.477 176.870 0.078 0.000 1.075 232 L CA 2.284 57.115 54.840 -0.015 0.000 0.767 232 L CB -1.353 40.746 42.059 0.066 0.000 0.890 232 L HN 0.238 nan 8.230 nan 0.000 0.434 233 P HA -0.238 nan 4.420 nan 0.000 0.215 233 P C 1.324 178.690 177.300 0.110 0.000 1.157 233 P CA 2.339 65.517 63.100 0.130 0.000 0.874 233 P CB -0.202 31.544 31.700 0.076 0.000 0.790 234 A N -0.066 122.791 122.820 0.061 0.000 1.978 234 A HA -0.133 4.187 4.320 0.000 0.000 0.220 234 A C 2.431 180.045 177.584 0.049 0.000 1.170 234 A CA 1.322 53.413 52.037 0.091 0.000 0.636 234 A CB -1.627 17.482 19.000 0.182 0.000 0.810 234 A HN 0.155 nan 8.150 nan 0.000 0.448 235 L N -2.312 118.851 121.223 -0.100 0.000 2.275 235 L HA -0.035 4.305 4.340 0.000 0.000 0.215 235 L C 1.238 177.898 176.870 -0.349 0.000 1.119 235 L CA 0.704 55.379 54.840 -0.275 0.000 0.790 235 L CB -0.217 41.550 42.059 -0.485 0.000 0.919 235 L HN 0.423 nan 8.230 nan 0.000 0.443 236 F N -1.114 118.831 119.950 -0.008 0.000 2.668 236 F HA 0.161 4.688 4.527 0.000 0.000 0.297 236 F C 1.149 176.953 175.800 0.007 0.000 1.124 236 F CA -0.408 57.590 58.000 -0.003 0.000 1.353 236 F CB 0.338 39.332 39.000 -0.010 0.000 0.992 236 F HN -0.148 nan 8.300 nan 0.000 0.524 237 S N -0.042 115.737 115.700 0.131 0.000 2.610 237 S HA 0.312 4.782 4.470 0.000 0.000 0.273 237 S C 0.593 175.234 174.600 0.069 0.000 1.274 237 S CA -0.703 57.553 58.200 0.095 0.000 1.023 237 S CB 1.073 64.317 63.200 0.073 0.000 0.962 237 S HN 0.332 nan 8.310 nan 0.000 0.523 238 T N -0.022 114.565 114.554 0.055 0.000 2.732 238 T HA 0.312 4.662 4.350 0.000 0.000 0.287 238 T C 1.403 176.118 174.700 0.026 0.000 0.993 238 T CA -0.652 61.472 62.100 0.039 0.000 0.966 238 T CB -0.016 68.871 68.868 0.032 0.000 1.047 238 T HN 0.420 nan 8.240 nan 0.000 0.527 239 L N 0.627 121.860 121.223 0.017 0.000 2.362 239 L HA -0.015 4.325 4.340 0.000 0.000 0.219 239 L C 2.929 179.801 176.870 0.004 0.000 1.134 239 L CA 1.384 56.229 54.840 0.008 0.000 0.807 239 L CB -1.065 40.998 42.059 0.005 0.000 0.927 239 L HN 0.997 nan 8.230 nan 0.000 0.447 240 T N -4.476 110.083 114.554 0.008 0.000 2.925 240 T HA -0.080 4.270 4.350 0.000 0.000 0.245 240 T C 1.744 176.448 174.700 0.006 0.000 1.025 240 T CA 0.071 62.174 62.100 0.005 0.000 1.149 240 T CB -0.257 68.615 68.868 0.007 0.000 0.866 240 T HN 0.223 nan 8.240 nan 0.000 0.437 241 Q N 1.779 121.587 119.800 0.014 0.000 2.248 241 Q HA -0.127 4.213 4.340 0.000 0.000 0.208 241 Q C 2.673 178.680 176.000 0.012 0.000 0.984 241 Q CA 1.783 57.596 55.803 0.017 0.000 0.875 241 Q CB -0.445 28.311 28.738 0.029 0.000 0.910 241 Q HN 0.815 nan 8.270 nan 0.000 0.433 242 S N 0.907 116.612 115.700 0.008 0.000 2.357 242 S HA -0.146 4.324 4.470 0.000 0.000 0.221 242 S C 1.443 176.027 174.600 -0.028 0.000 1.031 242 S CA 1.113 59.309 58.200 -0.006 0.000 0.982 242 S CB -0.184 63.010 63.200 -0.009 0.000 0.853 242 S HN 0.224 nan 8.310 nan 0.000 0.458 243 D N 1.879 122.266 120.400 -0.022 0.000 2.263 243 D HA -0.031 4.609 4.640 0.000 0.000 0.208 243 D C 0.966 177.253 176.300 -0.021 0.000 0.971 243 D CA 0.960 54.945 54.000 -0.025 0.000 0.867 243 D CB -0.291 40.500 40.800 -0.016 0.000 0.929 243 D HN 0.510 nan 8.370 nan 0.000 0.492 244 D N -0.037 120.355 120.400 -0.013 0.000 2.360 244 D HA -0.046 4.594 4.640 0.000 0.000 0.210 244 D C 0.537 176.832 176.300 -0.009 0.000 1.047 244 D CA -0.068 53.927 54.000 -0.009 0.000 0.854 244 D CB 0.100 40.899 40.800 -0.002 0.000 0.936 244 D HN 0.015 nan 8.370 nan 0.000 0.514 245 N N 2.741 121.433 118.700 -0.013 0.000 2.416 245 N HA 0.002 4.742 4.740 0.000 0.000 0.265 245 N C -1.406 174.089 175.510 -0.025 0.000 1.195 245 N CA -1.241 51.803 53.050 -0.010 0.000 0.943 245 N CB 1.608 40.093 38.487 -0.003 0.000 1.115 245 N HN -0.040 nan 8.380 nan 0.000 0.481 246 P HA -0.098 nan 4.420 nan 0.000 0.221 246 P C 0.173 177.456 177.300 -0.027 0.000 1.145 246 P CA 1.032 64.123 63.100 -0.015 0.000 0.795 246 P CB 0.480 32.180 31.700 -0.000 0.000 0.775 247 N N -0.283 118.402 118.700 -0.025 0.000 2.322 247 N HA 0.144 4.884 4.740 0.000 0.000 0.194 247 N C 0.454 175.905 175.510 -0.099 0.000 1.126 247 N CA 0.240 53.270 53.050 -0.034 0.000 0.845 247 N CB 0.475 38.968 38.487 0.010 0.000 0.976 247 N HN 0.317 nan 8.380 nan 0.000 0.475 248 I N 1.563 122.047 120.570 -0.143 0.000 2.389 248 I HA 0.372 4.542 4.170 0.000 0.000 0.288 248 I C -0.510 175.444 176.117 -0.271 0.000 0.999 248 I CA -0.482 60.649 61.300 -0.280 0.000 1.129 248 I CB 1.693 39.553 38.000 -0.234 0.000 1.288 248 I HN -0.294 nan 8.210 nan 0.000 0.444 249 I N 5.420 125.774 120.570 -0.360 0.000 2.436 249 I HA 0.351 4.521 4.170 0.000 0.000 0.289 249 I C -0.946 175.030 176.117 -0.234 0.000 1.010 249 I CA -0.620 60.517 61.300 -0.271 0.000 1.098 249 I CB 1.816 39.596 38.000 -0.367 0.000 1.266 249 I HN 0.410 nan 8.210 nan 0.000 0.434 250 D N 4.054 124.387 120.400 -0.112 0.000 2.228 250 D HA 0.765 5.405 4.640 0.000 0.000 0.247 250 D C -0.113 176.225 176.300 0.063 0.000 0.995 250 D CA -0.072 53.877 54.000 -0.085 0.000 0.903 250 D CB 2.369 43.123 40.800 -0.077 0.000 1.205 250 D HN 0.736 nan 8.370 nan 0.000 0.459 251 G N -0.917 107.869 108.800 -0.023 0.000 2.720 251 G HA2 0.674 4.634 3.960 0.000 0.000 0.295 251 G HA3 0.674 4.634 3.960 0.000 0.000 0.295 251 G C -1.792 173.139 174.900 0.051 0.000 1.437 251 G CA -0.645 44.482 45.100 0.045 0.000 0.886 251 G HN 0.519 nan 8.290 nan 0.000 0.509 252 A N -0.105 122.780 122.820 0.108 0.000 2.449 252 A HA 0.967 5.287 4.320 0.000 0.000 0.302 252 A C -0.334 177.197 177.584 -0.088 0.000 1.048 252 A CA -0.171 51.912 52.037 0.077 0.000 0.708 252 A CB 2.004 21.023 19.000 0.032 0.000 1.274 252 A HN 2.022 nan 8.150 nan 0.000 0.410 253 S N -0.098 115.461 115.700 -0.235 0.000 2.595 253 S HA 0.566 5.036 4.470 0.000 0.000 0.270 253 S C 0.404 174.743 174.600 -0.436 0.000 1.145 253 S CA 0.395 58.239 58.200 -0.593 0.000 0.825 253 S CB 0.992 63.319 63.200 -1.454 0.000 1.107 253 S HN 2.058 nan 8.310 nan 0.000 0.461 254 A N 1.670 124.279 122.820 -0.351 0.000 2.169 254 A HA 0.388 4.708 4.320 0.000 0.000 0.212 254 A C 0.526 178.108 177.584 -0.002 0.000 1.153 254 A CA 0.473 52.462 52.037 -0.081 0.000 0.756 254 A CB -0.271 18.779 19.000 0.083 0.000 0.813 254 A HN 1.026 nan 8.150 nan 0.000 0.471 255 W N -3.989 117.122 121.300 -0.316 0.000 3.066 255 W HA 0.671 5.331 4.660 0.000 0.000 0.330 255 W C -2.414 173.805 176.519 -0.500 0.000 1.253 255 W CA -1.773 55.408 57.345 -0.273 0.000 1.187 255 W CB 0.288 29.676 29.460 -0.120 0.000 1.434 255 W HN -0.107 nan 8.180 nan 0.000 0.572 256 F N 1.304 121.369 119.950 0.193 0.000 2.596 256 F HA 0.282 4.809 4.527 0.000 0.000 0.311 256 F C -0.585 175.418 175.800 0.339 0.000 1.116 256 F CA -0.587 57.473 58.000 0.101 0.000 0.957 256 F CB 2.137 41.106 39.000 -0.052 0.000 1.250 256 F HN 0.011 nan 8.300 nan 0.000 0.444 257 D N 4.299 125.082 120.400 0.638 0.000 2.344 257 D HA 0.467 5.107 4.640 0.000 0.000 0.239 257 D C -0.638 175.944 176.300 0.471 0.000 1.064 257 D CA -0.090 54.239 54.000 0.549 0.000 0.829 257 D CB 2.068 43.190 40.800 0.536 0.000 1.129 257 D HN 0.164 nan 8.370 nan 0.000 0.506 258 I N 2.216 123.050 120.570 0.440 0.000 2.404 258 I HA 0.222 4.392 4.170 0.000 0.000 0.293 258 I C -0.271 176.145 176.117 0.499 0.000 0.992 258 I CA -0.553 61.015 61.300 0.447 0.000 1.149 258 I CB 1.472 39.710 38.000 0.397 0.000 1.315 258 I HN 0.371 nan 8.210 nan 0.000 0.446 259 H N 5.292 124.580 119.070 0.363 0.000 2.727 259 H HA 0.731 5.287 4.556 0.000 0.000 0.330 259 H C -1.263 174.253 175.328 0.315 0.000 0.986 259 H CA -0.544 55.689 56.048 0.309 0.000 1.251 259 H CB 1.626 31.531 29.762 0.238 0.000 1.493 259 H HN 0.701 nan 8.280 nan 0.000 0.515 260 A N 6.730 129.443 122.820 -0.178 0.000 2.360 260 A HA 0.391 4.712 4.320 0.000 0.000 0.309 260 A C -2.089 175.367 177.584 -0.214 0.000 1.311 260 A CA -1.741 50.239 52.037 -0.095 0.000 0.805 260 A CB 0.779 19.866 19.000 0.144 0.000 1.144 260 A HN 0.705 nan 8.150 nan 0.000 0.486 261 P HA -0.183 nan 4.420 nan 0.000 0.218 261 P C 0.006 177.465 177.300 0.266 0.000 1.152 261 P CA 1.525 64.608 63.100 -0.029 0.000 0.857 261 P CB -0.062 31.605 31.700 -0.056 0.000 0.787 262 H N -0.676 118.426 119.070 0.053 0.000 2.691 262 H HA 0.198 4.754 4.556 0.000 0.000 0.281 262 H C -0.123 175.242 175.328 0.061 0.000 1.121 262 H CA -1.121 54.969 56.048 0.071 0.000 1.254 262 H CB 0.120 29.938 29.762 0.093 0.000 1.390 262 H HN 0.055 nan 8.280 nan 0.000 0.491 263 E N 3.183 123.482 120.200 0.166 0.000 3.556 263 E HA -0.205 4.145 4.350 0.000 0.000 0.291 263 E C -0.459 176.175 176.600 0.057 0.000 0.761 263 E CA 0.232 56.705 56.400 0.121 0.000 1.045 263 E CB 0.319 30.073 29.700 0.091 0.000 0.825 263 E HN 0.487 nan 8.360 nan 0.000 0.541 264 I N 3.820 124.408 120.570 0.031 0.000 2.488 264 I HA 0.249 4.419 4.170 0.000 0.000 0.299 264 I C -0.035 176.022 176.117 -0.100 0.000 0.984 264 I CA -0.474 60.687 61.300 -0.233 0.000 1.250 264 I CB 1.282 38.975 38.000 -0.512 0.000 1.389 264 I HN 0.445 nan 8.210 nan 0.000 0.488 265 T N 3.768 118.178 114.554 -0.239 0.000 2.743 265 T HA 0.456 4.806 4.350 0.000 0.000 0.292 265 T C -0.585 173.952 174.700 -0.271 0.000 0.972 265 T CA -0.426 61.598 62.100 -0.127 0.000 0.967 265 T CB 0.542 69.346 68.868 -0.108 0.000 0.926 265 T HN 0.341 nan 8.240 nan 0.000 0.459 266 F N 2.348 122.165 119.950 -0.221 0.000 2.408 266 F HA 0.550 5.077 4.527 0.000 0.000 0.325 266 F C 0.861 176.561 175.800 -0.167 0.000 1.082 266 F CA -0.847 56.983 58.000 -0.283 0.000 1.032 266 F CB 1.566 40.323 39.000 -0.405 0.000 1.259 266 F HN 0.590 nan 8.300 nan 0.000 0.503 267 N N 2.781 121.491 118.700 0.017 0.000 2.549 267 N HA 0.193 4.933 4.740 0.000 0.000 0.281 267 N C -2.111 173.345 175.510 -0.090 0.000 1.084 267 N CA -0.387 52.634 53.050 -0.048 0.000 0.862 267 N CB 0.963 39.373 38.487 -0.128 0.000 1.333 267 N HN 0.316 nan 8.380 nan 0.000 0.523 268 L N 3.816 124.997 121.223 -0.069 0.000 2.315 268 L HA 0.318 4.658 4.340 0.000 0.000 0.278 268 L C 0.333 177.157 176.870 -0.077 0.000 1.088 268 L CA 0.051 54.795 54.840 -0.160 0.000 0.899 268 L CB -0.478 41.577 42.059 -0.005 0.000 1.277 268 L HN 0.521 nan 8.230 nan 0.000 0.431 269 D N 3.324 123.654 120.400 -0.117 0.000 2.751 269 D HA -0.210 4.430 4.640 0.000 0.000 0.233 269 D C 1.291 177.574 176.300 -0.029 0.000 1.149 269 D CA 1.383 55.358 54.000 -0.042 0.000 0.682 269 D CB -0.688 40.124 40.800 0.019 0.000 1.068 269 D HN 0.982 nan 8.370 nan 0.000 0.429 270 G N -0.009 108.761 108.800 -0.049 0.000 2.659 270 G HA2 -0.255 3.705 3.960 0.000 0.000 0.202 270 G HA3 -0.255 3.705 3.960 0.000 0.000 0.202 270 G C 0.022 174.905 174.900 -0.028 0.000 1.186 270 G CA 0.182 45.258 45.100 -0.040 0.000 0.783 270 G HN 0.604 nan 8.290 nan 0.000 0.521 271 E N 3.336 123.531 120.200 -0.008 0.000 2.290 271 E HA 0.520 4.870 4.350 0.000 0.000 0.277 271 E C -2.379 174.232 176.600 0.018 0.000 1.035 271 E CA -1.546 54.858 56.400 0.007 0.000 0.873 271 E CB 1.589 31.302 29.700 0.021 0.000 1.029 271 E HN 0.376 nan 8.360 nan 0.000 0.419 272 P HA 0.165 nan 4.420 nan 0.000 0.276 272 P C -0.960 176.392 177.300 0.087 0.000 1.244 272 P CA -0.656 62.470 63.100 0.043 0.000 0.801 272 P CB 0.983 32.695 31.700 0.020 0.000 1.006 273 L N 0.675 121.991 121.223 0.154 0.000 2.676 273 L HA 0.373 4.713 4.340 0.000 0.000 0.262 273 L C -1.085 175.994 176.870 0.348 0.000 0.965 273 L CA -0.170 54.798 54.840 0.213 0.000 0.920 273 L CB 1.141 43.349 42.059 0.248 0.000 1.260 273 L HN 0.198 nan 8.230 nan 0.000 0.422 274 S N 2.131 117.973 115.700 0.237 0.000 2.654 274 S HA 1.035 5.505 4.470 0.000 0.000 0.283 274 S C 0.074 174.806 174.600 0.219 0.000 1.180 274 S CA 0.085 58.455 58.200 0.284 0.000 1.021 274 S CB 1.664 64.948 63.200 0.140 0.000 1.018 274 S HN 1.206 nan 8.310 nan 0.000 0.532 275 G N 0.439 109.411 108.800 0.287 0.000 2.324 275 G HA2 0.255 4.215 3.960 0.000 0.000 0.293 275 G HA3 0.255 4.215 3.960 0.000 0.000 0.293 275 G C -1.113 173.947 174.900 0.266 0.000 1.297 275 G CA -0.666 44.488 45.100 0.090 0.000 0.853 275 G HN 0.534 nan 8.290 nan 0.000 0.535 276 Q N -0.711 119.178 119.800 0.150 0.000 2.217 276 Q HA 0.262 4.602 4.340 0.000 0.000 0.217 276 Q C -0.376 175.795 176.000 0.284 0.000 0.844 276 Q CA 0.215 56.154 55.803 0.228 0.000 0.957 276 Q CB 1.320 30.160 28.738 0.170 0.000 1.127 276 Q HN 0.356 nan 8.270 nan 0.000 0.503 277 E N 0.466 120.727 120.200 0.102 0.000 2.246 277 E HA 0.413 4.763 4.350 0.000 0.000 0.266 277 E C -1.382 175.081 176.600 -0.228 0.000 0.880 277 E CA -0.433 56.030 56.400 0.105 0.000 0.762 277 E CB 1.579 31.311 29.700 0.054 0.000 1.180 277 E HN -0.028 nan 8.360 nan 0.000 0.416 278 F N 1.220 121.246 119.950 0.127 0.000 2.562 278 F HA 0.228 4.755 4.527 0.000 0.000 0.319 278 F C -0.093 175.781 175.800 0.124 0.000 1.154 278 F CA -0.797 57.227 58.000 0.041 0.000 0.931 278 F CB 1.492 40.396 39.000 -0.160 0.000 1.198 278 F HN 0.368 nan 8.300 nan 0.000 0.444 279 H N 4.097 123.259 119.070 0.153 0.000 2.511 279 H HA 0.744 5.300 4.556 0.000 0.000 0.328 279 H C -1.251 174.176 175.328 0.165 0.000 1.044 279 H CA -0.594 55.553 56.048 0.164 0.000 1.212 279 H CB 0.887 30.694 29.762 0.076 0.000 1.428 279 H HN 0.554 nan 8.280 nan 0.000 0.483 280 I N 4.285 124.670 120.570 -0.308 0.000 2.465 280 I HA 0.348 4.518 4.170 0.000 0.000 0.291 280 I C -0.438 175.517 176.117 -0.270 0.000 1.014 280 I CA -0.658 60.539 61.300 -0.171 0.000 1.093 280 I CB 2.022 40.072 38.000 0.084 0.000 1.267 280 I HN 0.596 nan 8.210 nan 0.000 0.431 281 E N 4.297 124.385 120.200 -0.185 0.000 2.331 281 E HA 0.427 4.777 4.350 0.000 0.000 0.275 281 E C -1.685 174.883 176.600 -0.053 0.000 0.895 281 E CA -0.684 55.677 56.400 -0.064 0.000 0.753 281 E CB 3.237 32.930 29.700 -0.011 0.000 1.216 281 E HN 0.370 nan 8.360 nan 0.000 0.434 282 V N 5.294 125.199 119.914 -0.016 0.000 2.732 282 V HA 0.312 4.432 4.120 0.000 0.000 0.297 282 V C -0.425 175.648 176.094 -0.035 0.000 1.060 282 V CA -0.074 62.196 62.300 -0.050 0.000 1.038 282 V CB 0.817 32.627 31.823 -0.022 0.000 1.003 282 V HN 0.643 nan 8.190 nan 0.000 0.481 283 L N 8.616 129.804 121.223 -0.058 0.000 2.435 283 L HA 0.394 4.734 4.340 0.000 0.000 0.253 283 L C -2.153 174.701 176.870 -0.027 0.000 1.087 283 L CA -1.732 53.085 54.840 -0.038 0.000 0.950 283 L CB 1.350 43.379 42.059 -0.051 0.000 1.304 283 L HN 0.545 nan 8.230 nan 0.000 0.453 284 P HA -0.100 nan 4.420 nan 0.000 0.257 284 P C 0.892 178.191 177.300 -0.002 0.000 1.162 284 P CA 0.825 63.923 63.100 -0.003 0.000 0.762 284 P CB 0.631 32.334 31.700 0.005 0.000 0.753 285 G N 3.597 112.399 108.800 0.003 0.000 2.416 285 G HA2 -0.259 3.701 3.960 0.000 0.000 0.301 285 G HA3 -0.259 3.701 3.960 0.000 0.000 0.301 285 G C 1.106 176.006 174.900 0.001 0.000 0.985 285 G CA 0.295 45.399 45.100 0.006 0.000 0.934 285 G HN 0.764 nan 8.290 nan 0.000 0.513 286 A N -0.940 121.876 122.820 -0.007 0.000 2.067 286 A HA 0.476 4.796 4.320 0.000 0.000 0.219 286 A C 1.358 178.938 177.584 -0.006 0.000 1.158 286 A CA 1.626 53.656 52.037 -0.011 0.000 0.661 286 A CB -0.117 18.868 19.000 -0.025 0.000 0.801 286 A HN 1.771 nan 8.150 nan 0.000 0.452 287 L N -4.720 116.503 121.223 0.000 0.000 2.479 287 L HA 0.768 5.108 4.340 0.000 0.000 0.255 287 L C -1.068 175.814 176.870 0.020 0.000 1.026 287 L CA -1.351 53.493 54.840 0.008 0.000 0.842 287 L CB 1.715 43.775 42.059 0.002 0.000 1.444 287 L HN -0.055 nan 8.230 nan 0.000 0.409 288 R N 0.535 121.050 120.500 0.025 0.000 2.532 288 R HA 0.714 5.054 4.340 0.000 0.000 0.295 288 R C -1.237 175.090 176.300 0.045 0.000 0.968 288 R CA -0.502 55.618 56.100 0.033 0.000 0.916 288 R CB 1.832 32.148 30.300 0.027 0.000 1.124 288 R HN 0.759 nan 8.270 nan 0.000 0.463 289 C N 2.859 122.194 119.300 0.058 0.000 2.481 289 C HA 0.425 4.885 4.460 0.000 0.000 0.324 289 C C -0.437 174.593 174.990 0.067 0.000 1.170 289 C CA -0.881 58.183 59.018 0.078 0.000 1.361 289 C CB 1.067 28.882 27.740 0.125 0.000 1.977 289 C HN 0.862 nan 8.230 nan 0.000 0.459 290 R N 4.588 125.125 120.500 0.062 0.000 2.370 290 R HA 0.520 4.860 4.340 0.000 0.000 0.309 290 R C -0.676 175.654 176.300 0.050 0.000 1.059 290 R CA -0.147 55.982 56.100 0.048 0.000 0.981 290 R CB 0.391 30.718 30.300 0.046 0.000 0.972 290 R HN 0.487 nan 8.270 nan 0.000 0.437 291 L N 4.565 125.808 121.223 0.034 0.000 2.327 291 L HA 0.579 4.919 4.340 0.000 0.000 0.258 291 L C -2.187 174.688 176.870 0.009 0.000 1.024 291 L CA -2.742 52.110 54.840 0.020 0.000 0.825 291 L CB 1.659 43.725 42.059 0.012 0.000 1.386 291 L HN 0.468 nan 8.230 nan 0.000 0.417 292 P HA 0.245 nan 4.420 nan 0.000 0.279 292 P C -2.188 175.108 177.300 -0.007 0.000 1.239 292 P CA -1.255 61.844 63.100 -0.003 0.000 0.789 292 P CB 0.697 32.393 31.700 -0.007 0.000 0.933 293 P HA -0.210 nan 4.420 nan 0.000 0.217 293 P C 0.369 177.664 177.300 -0.009 0.000 1.158 293 P CA 1.789 64.886 63.100 -0.006 0.000 0.887 293 P CB -0.294 31.403 31.700 -0.006 0.000 0.792 294 D N -0.317 120.077 120.400 -0.010 0.000 3.057 294 D HA 0.068 4.708 4.640 0.000 0.000 0.246 294 D C -0.373 175.915 176.300 -0.020 0.000 1.238 294 D CA -0.830 53.162 54.000 -0.013 0.000 0.949 294 D CB -1.571 39.222 40.800 -0.011 0.000 1.086 294 D HN 0.008 nan 8.370 nan 0.000 0.487 295 C N 1.984 121.270 119.300 -0.024 0.000 2.373 295 C HA 0.298 4.758 4.460 0.000 0.000 0.354 295 C C -1.019 173.947 174.990 -0.040 0.000 1.249 295 C CA -1.631 57.363 59.018 -0.039 0.000 1.784 295 C CB 0.342 28.057 27.740 -0.042 0.000 2.408 295 C HN 0.304 nan 8.230 nan 0.000 0.542 296 P HA -0.100 nan 4.420 nan 0.000 0.221 296 P C 1.044 178.318 177.300 -0.043 0.000 1.145 296 P CA 1.405 64.480 63.100 -0.041 0.000 0.795 296 P CB 0.038 31.711 31.700 -0.045 0.000 0.775 297 L N -2.349 118.837 121.223 -0.063 0.000 2.509 297 L HA 0.093 4.433 4.340 0.000 0.000 0.222 297 L C 0.963 177.819 176.870 -0.023 0.000 1.123 297 L CA -0.061 54.747 54.840 -0.053 0.000 0.856 297 L CB -0.308 41.687 42.059 -0.106 0.000 0.985 297 L HN -0.025 nan 8.230 nan 0.000 0.456 298 L N 0.845 122.055 121.223 -0.021 0.000 2.305 298 L HA 0.255 4.595 4.340 0.000 0.000 0.281 298 L C 0.879 177.748 176.870 -0.002 0.000 1.085 298 L CA -0.296 54.541 54.840 -0.005 0.000 0.813 298 L CB 0.973 43.028 42.059 -0.006 0.000 1.157 298 L HN 0.158 nan 8.230 nan 0.000 0.436 299 R N 0.000 120.502 120.500 0.004 0.000 2.786 299 R HA 0.000 4.340 4.340 0.000 0.000 0.208 299 R CA 0.000 56.103 56.100 0.004 0.000 0.921 299 R CB 0.000 30.305 30.300 0.008 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535