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 2ahr_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXKIGIIGVG KXASAIIKGL KQTPHELIIS GSSLERSKEI AEQLALPYAX DATA SEQUENCE SHQDLIDQVD LVILGIKPQL FETVLKPLHF KQPIISXAAG ISLQRLATFV DATA SEQUENCE GQDLPLLRIX PNXNAQILQS STALTGNALV SQELQARVRD LTDSFGSTFD DATA SEQUENCE ISEKDFDTFT ALAGSSPAYI YLFIEALAKA GVKNGIPKAK ALEIVTQTVL DATA SEQUENCE ASASNLKTSS QSPHDFIDAI CSPGGTTIAG LXELERLGLT ATVSSAIDKT DATA SEQUENCE IDKAKSL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.704 177.584 0.200 0.000 1.274 0 A CA 0.000 52.097 52.037 0.100 0.000 0.836 0 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 3 I N 2.005 122.597 120.570 0.037 0.000 2.321 3 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 3 I C 0.800 176.940 176.117 0.040 0.000 0.998 3 I CA -0.576 60.737 61.300 0.022 0.000 1.227 3 I CB 1.681 39.683 38.000 0.003 0.000 1.368 3 I HN 0.576 nan 8.210 nan 0.000 0.466 4 G N 6.699 115.524 108.800 0.042 0.000 2.371 4 G HA2 0.751 4.711 3.960 -0.000 0.000 0.326 4 G HA3 0.751 4.711 3.960 -0.000 0.000 0.326 4 G C -0.783 174.145 174.900 0.047 0.000 1.127 4 G CA -0.457 44.673 45.100 0.050 0.000 0.885 4 G HN 0.514 nan 8.290 nan 0.000 0.477 5 I N 1.928 122.526 120.570 0.047 0.000 2.411 5 I HA 0.293 4.463 4.170 -0.000 0.000 0.284 5 I C -0.394 175.738 176.117 0.025 0.000 1.012 5 I CA -0.417 60.902 61.300 0.032 0.000 1.119 5 I CB 1.991 40.009 38.000 0.030 0.000 1.261 5 I HN 0.239 nan 8.210 nan 0.000 0.448 6 I N 6.206 126.766 120.570 -0.017 0.000 2.297 6 I HA 0.540 4.710 4.170 -0.000 0.000 0.291 6 I C 0.624 176.694 176.117 -0.077 0.000 1.033 6 I CA -0.176 61.069 61.300 -0.093 0.000 1.253 6 I CB 0.919 38.763 38.000 -0.260 0.000 1.396 6 I HN 0.821 nan 8.210 nan 0.000 0.476 7 G N 4.592 113.386 108.800 -0.011 0.000 3.436 7 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.685 7 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.685 7 G C -0.996 173.914 174.900 0.016 0.000 1.039 7 G CA -1.064 44.042 45.100 0.010 0.000 0.879 7 G HN 0.454 nan 8.290 nan 0.000 0.478 8 V N 3.566 123.494 119.914 0.022 0.000 2.340 8 V HA 0.806 4.926 4.120 -0.000 0.000 0.277 8 V C 1.041 177.139 176.094 0.008 0.000 1.017 8 V CA 0.408 62.716 62.300 0.013 0.000 0.820 8 V CB 0.790 32.622 31.823 0.015 0.000 1.028 8 V HN 1.434 nan 8.190 nan 0.000 0.436 9 G N 3.365 112.168 108.800 0.005 0.000 3.039 9 G HA2 0.450 4.410 3.960 -0.000 0.000 0.159 9 G HA3 0.450 4.410 3.960 -0.000 0.000 0.159 9 G C -0.122 174.774 174.900 -0.007 0.000 1.284 9 G CA -0.648 44.453 45.100 0.003 0.000 0.996 9 G HN 0.398 nan 8.290 nan 0.000 0.592 13 S N 1.143 116.815 115.700 -0.047 0.000 2.356 13 S HA -0.003 4.467 4.470 -0.000 0.000 0.223 13 S C 2.256 176.822 174.600 -0.055 0.000 1.032 13 S CA 1.842 60.020 58.200 -0.037 0.000 1.005 13 S CB -0.474 62.713 63.200 -0.022 0.000 0.867 13 S HN 1.210 nan 8.310 nan 0.000 0.449 14 A N 2.136 124.911 122.820 -0.075 0.000 1.892 14 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 14 A C 2.212 179.702 177.584 -0.157 0.000 1.188 14 A CA 1.820 53.804 52.037 -0.089 0.000 0.631 14 A CB -0.920 18.028 19.000 -0.086 0.000 0.822 14 A HN 0.691 nan 8.150 nan 0.000 0.447 15 I N -3.100 117.289 120.570 -0.300 0.000 2.676 15 I HA -0.040 4.130 4.170 -0.000 0.000 0.259 15 I C 1.993 178.009 176.117 -0.169 0.000 1.194 15 I CA 1.071 62.044 61.300 -0.545 0.000 1.473 15 I CB -0.223 37.146 38.000 -1.051 0.000 1.096 15 I HN 0.218 nan 8.210 nan 0.000 0.443 16 I N 1.637 122.158 120.570 -0.082 0.000 2.361 16 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 16 I C 2.683 178.824 176.117 0.040 0.000 1.133 16 I CA 1.452 62.754 61.300 0.005 0.000 1.413 16 I CB -0.351 37.651 38.000 0.003 0.000 1.073 16 I HN 0.303 nan 8.210 nan 0.000 0.424 17 K N 0.862 121.279 120.400 0.028 0.000 2.074 17 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 17 K C 2.044 178.701 176.600 0.095 0.000 1.048 17 K CA 1.803 58.121 56.287 0.052 0.000 0.926 17 K CB -0.357 32.168 32.500 0.041 0.000 0.713 17 K HN 0.418 nan 8.250 nan 0.000 0.444 18 G N 0.787 109.679 108.800 0.153 0.000 2.408 18 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.215 18 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.215 18 G C 1.483 176.512 174.900 0.216 0.000 1.156 18 G CA 0.312 45.551 45.100 0.232 0.000 0.793 18 G HN 0.192 nan 8.290 nan 0.000 0.535 19 L N 0.045 121.402 121.223 0.224 0.000 2.083 19 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 19 L C 2.806 179.761 176.870 0.141 0.000 1.083 19 L CA 1.048 56.004 54.840 0.193 0.000 0.752 19 L CB -0.295 41.865 42.059 0.168 0.000 0.899 19 L HN 0.160 nan 8.230 nan 0.000 0.433 20 K N -0.070 120.394 120.400 0.106 0.000 2.281 20 K HA -0.192 4.128 4.320 -0.000 0.000 0.203 20 K C 1.832 178.473 176.600 0.068 0.000 1.046 20 K CA 1.077 57.411 56.287 0.079 0.000 0.938 20 K CB -0.035 32.502 32.500 0.061 0.000 0.737 20 K HN 0.466 nan 8.250 nan 0.000 0.458 21 Q N 0.270 120.116 119.800 0.076 0.000 2.360 21 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 21 Q C 0.447 176.473 176.000 0.043 0.000 0.915 21 Q CA 0.326 56.161 55.803 0.054 0.000 0.943 21 Q CB 0.613 29.384 28.738 0.056 0.000 1.064 21 Q HN 0.287 nan 8.270 nan 0.000 0.511 22 T N -1.852 112.743 114.554 0.067 0.000 2.874 22 T HA 0.218 4.568 4.350 -0.000 0.000 0.281 22 T C -1.699 172.969 174.700 -0.053 0.000 0.994 22 T CA -1.752 60.373 62.100 0.041 0.000 1.015 22 T CB 1.215 70.213 68.868 0.218 0.000 1.028 22 T HN -0.130 nan 8.240 nan 0.000 0.523 23 P HA -0.002 nan 4.420 nan 0.000 0.233 23 P C 0.340 177.514 177.300 -0.210 0.000 1.167 23 P CA 0.574 63.536 63.100 -0.231 0.000 0.770 23 P CB -0.084 31.442 31.700 -0.289 0.000 0.837 24 H N 0.543 119.629 119.070 0.028 0.000 2.639 24 H HA 0.274 4.830 4.556 -0.000 0.000 0.373 24 H C 0.146 175.493 175.328 0.031 0.000 1.372 24 H CA 0.140 56.206 56.048 0.029 0.000 1.448 24 H CB 0.892 30.675 29.762 0.035 0.000 1.544 24 H HN 0.087 nan 8.280 nan 0.000 0.615 25 E N 1.020 121.324 120.200 0.175 0.000 2.158 25 E HA 0.350 4.700 4.350 -0.000 0.000 0.271 25 E C -1.071 175.584 176.600 0.091 0.000 0.911 25 E CA -0.606 55.855 56.400 0.101 0.000 0.767 25 E CB 0.866 30.610 29.700 0.073 0.000 1.120 25 E HN 0.311 nan 8.360 nan 0.000 0.405 26 L N 5.368 126.637 121.223 0.077 0.000 2.333 26 L HA 0.551 4.891 4.340 -0.000 0.000 0.280 26 L C -0.724 176.184 176.870 0.062 0.000 1.004 26 L CA -0.832 54.050 54.840 0.070 0.000 0.820 26 L CB 1.127 43.230 42.059 0.073 0.000 1.247 26 L HN 0.453 nan 8.230 nan 0.000 0.416 27 I N 3.891 124.497 120.570 0.059 0.000 2.509 27 I HA 0.514 4.684 4.170 -0.000 0.000 0.293 27 I C -0.184 175.979 176.117 0.076 0.000 1.020 27 I CA -0.448 60.890 61.300 0.064 0.000 1.088 27 I CB 2.101 40.128 38.000 0.045 0.000 1.267 27 I HN 0.471 nan 8.210 nan 0.000 0.430 28 I N 1.445 122.076 120.570 0.102 0.000 2.982 28 I HA 0.897 5.067 4.170 -0.000 0.000 0.312 28 I C -0.187 176.014 176.117 0.141 0.000 1.041 28 I CA -0.523 60.840 61.300 0.105 0.000 1.053 28 I CB 2.173 40.226 38.000 0.088 0.000 1.248 28 I HN 0.472 nan 8.210 nan 0.000 0.471 29 S N 1.443 117.226 115.700 0.140 0.000 2.649 29 S HA 0.772 5.242 4.470 -0.000 0.000 0.274 29 S C -0.397 174.321 174.600 0.197 0.000 1.176 29 S CA -0.155 58.159 58.200 0.190 0.000 0.988 29 S CB 0.580 63.952 63.200 0.285 0.000 1.071 29 S HN 1.275 nan 8.310 nan 0.000 0.478 30 G N 1.809 110.691 108.800 0.136 0.000 2.606 30 G HA2 0.448 4.408 3.960 -0.000 0.000 0.262 30 G HA3 0.448 4.408 3.960 -0.000 0.000 0.262 30 G C 1.194 176.165 174.900 0.118 0.000 1.394 30 G CA 0.077 45.241 45.100 0.106 0.000 1.044 30 G HN 1.082 nan 8.290 nan 0.000 0.553 31 S N -1.233 114.506 115.700 0.066 0.000 2.387 31 S HA 0.059 4.529 4.470 -0.000 0.000 0.226 31 S C 1.175 175.771 174.600 -0.007 0.000 1.026 31 S CA 1.154 59.384 58.200 0.050 0.000 0.972 31 S CB -0.416 62.804 63.200 0.034 0.000 0.814 31 S HN 1.241 nan 8.310 nan 0.000 0.477 32 S N 0.101 115.788 115.700 -0.022 0.000 2.570 32 S HA 0.617 5.087 4.470 -0.000 0.000 0.286 32 S C 0.282 174.855 174.600 -0.045 0.000 1.099 32 S CA -0.738 57.437 58.200 -0.043 0.000 0.913 32 S CB 1.574 64.754 63.200 -0.033 0.000 1.085 32 S HN 0.168 nan 8.310 nan 0.000 0.480 33 L N 1.481 122.679 121.223 -0.043 0.000 2.089 33 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 33 L C 2.390 179.221 176.870 -0.065 0.000 1.079 33 L CA 2.502 57.330 54.840 -0.020 0.000 0.758 33 L CB -0.727 41.339 42.059 0.011 0.000 0.891 33 L HN 1.035 nan 8.230 nan 0.000 0.433 34 E N -0.925 119.240 120.200 -0.059 0.000 2.038 34 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 34 E C 2.177 178.718 176.600 -0.099 0.000 1.000 34 E CA 1.156 57.511 56.400 -0.075 0.000 0.803 34 E CB -0.040 29.631 29.700 -0.048 0.000 0.750 34 E HN 0.416 nan 8.360 nan 0.000 0.448 35 R N 0.313 120.769 120.500 -0.073 0.000 2.120 35 R HA -0.035 4.305 4.340 -0.000 0.000 0.234 35 R C 2.482 178.725 176.300 -0.095 0.000 1.123 35 R CA 1.043 57.103 56.100 -0.067 0.000 0.975 35 R CB -0.660 29.620 30.300 -0.033 0.000 0.866 35 R HN 0.156 nan 8.270 nan 0.000 0.446 36 S N 1.319 116.952 115.700 -0.112 0.000 2.370 36 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 36 S C 1.806 176.174 174.600 -0.387 0.000 1.033 36 S CA 1.364 59.474 58.200 -0.151 0.000 1.011 36 S CB -0.051 63.115 63.200 -0.056 0.000 0.852 36 S HN 0.354 nan 8.310 nan 0.000 0.457 37 K N 1.114 121.198 120.400 -0.526 0.000 2.025 37 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 37 K C 2.220 178.636 176.600 -0.308 0.000 1.049 37 K CA 1.353 57.261 56.287 -0.633 0.000 0.933 37 K CB -0.174 32.055 32.500 -0.451 0.000 0.714 37 K HN 0.405 nan 8.250 nan 0.000 0.438 38 E N 0.644 120.730 120.200 -0.190 0.000 2.118 38 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 38 E C 1.982 178.529 176.600 -0.087 0.000 0.992 38 E CA 1.159 57.493 56.400 -0.110 0.000 0.804 38 E CB -0.133 29.521 29.700 -0.077 0.000 0.741 38 E HN 0.308 nan 8.360 nan 0.000 0.458 39 I N 0.859 121.374 120.570 -0.093 0.000 2.277 39 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 39 I C 2.560 178.655 176.117 -0.036 0.000 1.094 39 I CA 0.721 61.991 61.300 -0.050 0.000 1.393 39 I CB -0.303 37.679 38.000 -0.030 0.000 1.078 39 I HN 0.055 nan 8.210 nan 0.000 0.417 40 A N 0.393 123.179 122.820 -0.058 0.000 1.948 40 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 40 A C 2.266 179.854 177.584 0.006 0.000 1.177 40 A CA 2.151 54.192 52.037 0.007 0.000 0.636 40 A CB -0.658 18.372 19.000 0.049 0.000 0.815 40 A HN 0.496 nan 8.150 nan 0.000 0.449 41 E N -0.571 119.609 120.200 -0.035 0.000 2.015 41 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 41 E C 2.260 178.855 176.600 -0.009 0.000 0.991 41 E CA 1.292 57.680 56.400 -0.019 0.000 0.802 41 E CB -0.178 29.498 29.700 -0.039 0.000 0.759 41 E HN 0.744 nan 8.360 nan 0.000 0.447 42 Q N -0.363 119.427 119.800 -0.016 0.000 2.112 42 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 42 Q C 1.843 177.844 176.000 0.001 0.000 0.987 42 Q CA 1.210 57.008 55.803 -0.009 0.000 0.858 42 Q CB 0.023 28.753 28.738 -0.013 0.000 0.905 42 Q HN 0.230 nan 8.270 nan 0.000 0.420 43 L N -1.277 119.950 121.223 0.007 0.000 2.585 43 L HA 0.268 4.608 4.340 -0.000 0.000 0.226 43 L C 0.473 177.359 176.870 0.025 0.000 1.113 43 L CA 0.569 55.419 54.840 0.016 0.000 0.876 43 L CB -0.128 41.943 42.059 0.020 0.000 1.072 43 L HN 0.162 nan 8.230 nan 0.000 0.468 44 A N 0.027 122.864 122.820 0.027 0.000 2.667 44 A HA -0.207 4.113 4.320 -0.000 0.000 0.298 44 A C -0.029 177.583 177.584 0.047 0.000 1.483 44 A CA 0.782 52.840 52.037 0.035 0.000 0.738 44 A CB -2.186 16.831 19.000 0.028 0.000 1.067 44 A HN 0.251 nan 8.150 nan 0.000 0.451 45 L N -1.016 120.244 121.223 0.062 0.000 2.371 45 L HA 0.611 4.951 4.340 -0.000 0.000 0.262 45 L C -2.298 174.639 176.870 0.111 0.000 1.006 45 L CA -2.687 52.198 54.840 0.074 0.000 0.818 45 L CB 2.168 44.268 42.059 0.068 0.000 1.354 45 L HN 0.086 nan 8.230 nan 0.000 0.415 46 P HA 0.085 nan 4.420 nan 0.000 0.269 46 P C -1.654 175.747 177.300 0.168 0.000 1.209 46 P CA 0.219 63.380 63.100 0.101 0.000 0.776 46 P CB 0.194 31.915 31.700 0.036 0.000 0.876 47 Y N 0.328 120.638 120.300 0.015 0.000 2.598 47 Y HA 0.860 5.410 4.550 -0.000 0.000 0.340 47 Y C -0.630 175.278 175.900 0.013 0.000 1.038 47 Y CA -1.591 56.519 58.100 0.016 0.000 1.100 47 Y CB 0.936 39.404 38.460 0.013 0.000 1.281 47 Y HN 0.495 nan 8.280 nan 0.000 0.488 51 H N 0.613 119.654 119.070 -0.047 0.000 2.321 51 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 51 H C 2.169 177.419 175.328 -0.131 0.000 1.087 51 H CA 2.444 58.444 56.048 -0.080 0.000 1.319 51 H CB -0.485 29.216 29.762 -0.101 0.000 1.379 51 H HN 0.691 nan 8.280 nan 0.000 0.501 52 Q N 0.905 120.693 119.800 -0.019 0.000 2.050 52 Q HA -0.117 4.222 4.340 -0.000 0.000 0.202 52 Q C 1.752 177.722 176.000 -0.050 0.000 0.980 52 Q CA 1.574 57.328 55.803 -0.080 0.000 0.840 52 Q CB -0.155 28.547 28.738 -0.061 0.000 0.898 52 Q HN 0.348 nan 8.270 nan 0.000 0.424 53 D N -0.305 120.077 120.400 -0.030 0.000 2.104 53 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 53 D C 1.887 178.177 176.300 -0.017 0.000 0.994 53 D CA 1.248 55.233 54.000 -0.025 0.000 0.830 53 D CB -0.323 40.460 40.800 -0.028 0.000 0.959 53 D HN 0.263 nan 8.370 nan 0.000 0.452 54 L N 1.110 122.335 121.223 0.002 0.000 1.990 54 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 54 L C 2.303 179.175 176.870 0.003 0.000 1.072 54 L CA 1.486 56.336 54.840 0.018 0.000 0.755 54 L CB -0.584 41.511 42.059 0.061 0.000 0.889 54 L HN -0.001 nan 8.230 nan 0.000 0.432 55 I N -0.121 120.430 120.570 -0.032 0.000 2.248 55 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 55 I C 1.901 178.005 176.117 -0.021 0.000 1.107 55 I CA 1.446 62.715 61.300 -0.052 0.000 1.373 55 I CB -0.675 37.195 38.000 -0.217 0.000 1.055 55 I HN 0.338 nan 8.210 nan 0.000 0.418 56 D N 0.475 120.860 120.400 -0.025 0.000 2.218 56 D HA -0.177 4.463 4.640 -0.000 0.000 0.204 56 D C 2.127 178.426 176.300 -0.002 0.000 0.976 56 D CA 1.161 55.154 54.000 -0.012 0.000 0.853 56 D CB -0.158 40.632 40.800 -0.016 0.000 0.939 56 D HN 0.557 nan 8.370 nan 0.000 0.481 57 Q N -0.013 119.788 119.800 0.001 0.000 2.391 57 Q HA 0.105 4.445 4.340 -0.000 0.000 0.211 57 Q C 0.781 176.790 176.000 0.016 0.000 0.908 57 Q CA 0.063 55.869 55.803 0.005 0.000 0.920 57 Q CB 0.954 29.691 28.738 -0.001 0.000 1.056 57 Q HN 0.190 nan 8.270 nan 0.000 0.523 58 V N -1.565 118.363 119.914 0.024 0.000 2.713 58 V HA 0.269 4.389 4.120 -0.000 0.000 0.307 58 V C 0.196 176.311 176.094 0.036 0.000 1.052 58 V CA -0.698 61.622 62.300 0.033 0.000 0.967 58 V CB 1.716 33.563 31.823 0.040 0.000 1.019 58 V HN -0.039 nan 8.190 nan 0.000 0.459 59 D N 1.270 121.689 120.400 0.031 0.000 2.305 59 D HA 0.207 4.847 4.640 -0.000 0.000 0.206 59 D C 0.043 176.357 176.300 0.024 0.000 0.974 59 D CA 1.073 55.089 54.000 0.027 0.000 0.871 59 D CB 0.982 41.796 40.800 0.023 0.000 0.947 59 D HN 0.462 nan 8.370 nan 0.000 0.516 60 L N 0.312 121.548 121.223 0.022 0.000 2.472 60 L HA 0.344 4.684 4.340 -0.000 0.000 0.260 60 L C -1.613 175.278 176.870 0.034 0.000 0.963 60 L CA -0.763 54.087 54.840 0.016 0.000 0.829 60 L CB 2.486 44.532 42.059 -0.021 0.000 1.348 60 L HN -0.367 nan 8.230 nan 0.000 0.408 61 V N 5.519 125.459 119.914 0.044 0.000 2.495 61 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 61 V C -0.119 175.986 176.094 0.017 0.000 1.031 61 V CA -0.396 61.939 62.300 0.058 0.000 0.871 61 V CB 1.704 33.613 31.823 0.143 0.000 0.988 61 V HN 0.601 nan 8.190 nan 0.000 0.432 62 I N 5.591 126.172 120.570 0.019 0.000 2.354 62 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 62 I C -0.546 175.567 176.117 -0.007 0.000 0.989 62 I CA -0.444 60.863 61.300 0.013 0.000 1.188 62 I CB 1.592 39.610 38.000 0.029 0.000 1.342 62 I HN 0.350 nan 8.210 nan 0.000 0.457 63 L N 5.699 126.909 121.223 -0.022 0.000 2.275 63 L HA 0.466 4.806 4.340 -0.000 0.000 0.288 63 L C 1.049 177.928 176.870 0.014 0.000 1.046 63 L CA -0.126 54.679 54.840 -0.058 0.000 0.805 63 L CB 1.302 43.257 42.059 -0.172 0.000 1.193 63 L HN 0.802 nan 8.230 nan 0.000 0.426 64 G N 3.722 112.522 108.800 0.001 0.000 3.377 64 G HA2 0.247 4.207 3.960 -0.000 0.000 0.257 64 G HA3 0.247 4.207 3.960 -0.000 0.000 0.257 64 G C 0.453 175.385 174.900 0.053 0.000 1.038 64 G CA -0.185 44.934 45.100 0.032 0.000 0.809 64 G HN 0.569 nan 8.290 nan 0.000 0.526 65 I N -0.917 119.688 120.570 0.058 0.000 2.823 65 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 65 I C 0.487 176.722 176.117 0.197 0.000 1.091 65 I CA -1.169 60.184 61.300 0.090 0.000 1.365 65 I CB 0.851 38.866 38.000 0.026 0.000 1.427 65 I HN 0.007 nan 8.210 nan 0.000 0.583 66 K N 4.147 124.633 120.400 0.143 0.000 2.355 66 K HA 0.294 4.614 4.320 -0.000 0.000 0.270 66 K C -2.009 174.691 176.600 0.167 0.000 1.003 66 K CA -1.096 55.265 56.287 0.124 0.000 0.957 66 K CB 0.402 32.942 32.500 0.066 0.000 0.939 66 K HN 0.395 nan 8.250 nan 0.000 0.482 67 P HA -0.222 nan 4.420 nan 0.000 0.216 67 P C 0.732 178.010 177.300 -0.037 0.000 1.150 67 P CA 1.495 64.474 63.100 -0.201 0.000 0.843 67 P CB 0.103 31.657 31.700 -0.245 0.000 0.787 68 Q N -1.031 118.774 119.800 0.009 0.000 2.308 68 Q HA -0.108 4.232 4.340 -0.000 0.000 0.209 68 Q C 1.775 177.797 176.000 0.038 0.000 0.985 68 Q CA 1.060 56.875 55.803 0.019 0.000 0.881 68 Q CB -0.707 28.042 28.738 0.018 0.000 0.917 68 Q HN 0.216 nan 8.270 nan 0.000 0.443 69 L N -1.759 119.519 121.223 0.092 0.000 2.616 69 L HA 0.129 4.469 4.340 -0.000 0.000 0.229 69 L C 0.961 177.863 176.870 0.053 0.000 1.110 69 L CA 0.439 55.317 54.840 0.064 0.000 0.884 69 L CB -0.123 41.975 42.059 0.065 0.000 1.115 69 L HN 0.111 nan 8.230 nan 0.000 0.481 70 F N 0.910 120.751 119.950 -0.183 0.000 2.087 70 F HA -0.316 4.211 4.527 -0.000 0.000 0.299 70 F C 2.561 178.015 175.800 -0.575 0.000 1.100 70 F CA 2.077 59.897 58.000 -0.302 0.000 1.226 70 F CB -0.418 38.434 39.000 -0.247 0.000 0.983 70 F HN 0.254 nan 8.300 nan 0.000 0.479 71 E N -0.362 119.507 120.200 -0.553 0.000 2.017 71 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 71 E C 2.090 178.526 176.600 -0.273 0.000 0.997 71 E CA 2.176 58.187 56.400 -0.650 0.000 0.804 71 E CB -0.272 29.188 29.700 -0.400 0.000 0.757 71 E HN 0.399 nan 8.360 nan 0.000 0.448 72 T N -2.134 112.330 114.554 -0.151 0.000 3.113 72 T HA 0.012 4.362 4.350 -0.000 0.000 0.263 72 T C 1.567 176.233 174.700 -0.057 0.000 1.143 72 T CA 0.813 62.868 62.100 -0.075 0.000 1.090 72 T CB 0.350 69.194 68.868 -0.039 0.000 0.922 72 T HN 0.039 nan 8.240 nan 0.000 0.521 73 V N 0.138 120.003 119.914 -0.083 0.000 2.788 73 V HA 0.306 4.426 4.120 -0.000 0.000 0.241 73 V C 2.393 178.459 176.094 -0.047 0.000 1.083 73 V CA 0.477 62.748 62.300 -0.049 0.000 1.103 73 V CB -0.104 31.675 31.823 -0.074 0.000 0.800 73 V HN 0.389 nan 8.190 nan 0.000 0.476 74 L N -0.600 120.571 121.223 -0.087 0.000 2.249 74 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 74 L C 2.385 179.313 176.870 0.097 0.000 1.090 74 L CA 0.989 55.854 54.840 0.041 0.000 0.802 74 L CB -0.450 41.584 42.059 -0.041 0.000 0.947 74 L HN 0.193 nan 8.230 nan 0.000 0.453 75 K N 0.468 120.885 120.400 0.028 0.000 2.057 75 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 75 K C -0.318 176.278 176.600 -0.007 0.000 1.049 75 K CA 1.422 57.745 56.287 0.062 0.000 0.931 75 K CB -0.974 31.566 32.500 0.066 0.000 0.714 75 K HN 0.233 nan 8.250 nan 0.000 0.440 76 P HA -0.103 nan 4.420 nan 0.000 0.222 76 P C -0.082 177.006 177.300 -0.354 0.000 1.147 76 P CA 0.970 63.991 63.100 -0.131 0.000 0.790 76 P CB 0.084 31.736 31.700 -0.079 0.000 0.780 77 L N -0.890 120.141 121.223 -0.319 0.000 2.454 77 L HA 0.279 4.619 4.340 -0.000 0.000 0.256 77 L C 0.637 177.127 176.870 -0.633 0.000 1.136 77 L CA -0.657 53.873 54.840 -0.516 0.000 0.804 77 L CB 0.301 42.075 42.059 -0.474 0.000 1.181 77 L HN 0.038 nan 8.230 nan 0.000 0.469 78 H N 1.272 120.196 119.070 -0.244 0.000 2.866 78 H HA 0.336 4.892 4.556 -0.000 0.000 0.287 78 H C -0.958 174.263 175.328 -0.178 0.000 1.106 78 H CA -0.484 55.495 56.048 -0.115 0.000 1.396 78 H CB 0.556 30.282 29.762 -0.060 0.000 1.469 78 H HN 0.272 nan 8.280 nan 0.000 0.500 79 F N 1.627 121.625 119.950 0.081 0.000 2.389 79 F HA 0.227 4.754 4.527 -0.000 0.000 0.337 79 F C 1.372 177.198 175.800 0.043 0.000 1.112 79 F CA -0.073 57.951 58.000 0.041 0.000 1.192 79 F CB 1.266 40.273 39.000 0.012 0.000 1.185 79 F HN 0.290 nan 8.300 nan 0.000 0.552 80 K N 1.105 121.633 120.400 0.214 0.000 2.562 80 K HA 0.145 4.465 4.320 -0.000 0.000 0.201 80 K C -0.705 175.955 176.600 0.100 0.000 1.131 80 K CA -0.281 56.077 56.287 0.119 0.000 1.059 80 K CB 0.728 33.268 32.500 0.068 0.000 0.913 80 K HN 0.565 nan 8.250 nan 0.000 0.563 81 Q N -0.491 119.384 119.800 0.125 0.000 2.630 81 Q HA 0.409 4.749 4.340 -0.000 0.000 0.295 81 Q C -3.336 172.700 176.000 0.061 0.000 0.944 81 Q CA -2.423 53.429 55.803 0.081 0.000 0.766 81 Q CB 0.618 29.402 28.738 0.076 0.000 1.471 81 Q HN -0.264 nan 8.270 nan 0.000 0.416 82 P HA 0.281 nan 4.420 nan 0.000 0.267 82 P C -0.612 176.677 177.300 -0.018 0.000 1.200 82 P CA 0.224 63.322 63.100 -0.003 0.000 0.772 82 P CB 0.384 32.080 31.700 -0.007 0.000 0.855 83 I N 2.435 122.969 120.570 -0.060 0.000 2.545 83 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 83 I C -0.114 175.965 176.117 -0.062 0.000 1.040 83 I CA -0.739 60.503 61.300 -0.097 0.000 1.068 83 I CB 1.744 39.597 38.000 -0.245 0.000 1.251 83 I HN 0.100 nan 8.210 nan 0.000 0.424 84 I N 4.468 125.018 120.570 -0.032 0.000 2.339 84 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 84 I C 0.305 176.441 176.117 0.031 0.000 0.994 84 I CA -0.052 61.254 61.300 0.009 0.000 1.191 84 I CB 1.706 39.729 38.000 0.038 0.000 1.343 84 I HN 0.557 nan 8.210 nan 0.000 0.458 88 A N 0.727 123.543 122.820 -0.007 0.000 2.477 88 A HA 0.589 4.909 4.320 -0.000 0.000 0.246 88 A C 1.685 179.249 177.584 -0.034 0.000 1.078 88 A CA 0.959 53.007 52.037 0.017 0.000 0.770 88 A CB -0.331 18.681 19.000 0.020 0.000 1.011 88 A HN 2.920 nan 8.150 nan 0.000 0.494 89 G N 0.998 109.803 108.800 0.008 0.000 2.168 89 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.263 89 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.263 89 G C 0.069 174.933 174.900 -0.060 0.000 0.977 89 G CA 0.508 45.601 45.100 -0.013 0.000 0.659 89 G HN 0.837 nan 8.290 nan 0.000 0.533 90 I N 2.353 122.854 120.570 -0.114 0.000 2.354 90 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 90 I C 1.051 177.105 176.117 -0.105 0.000 1.007 90 I CA -0.295 60.918 61.300 -0.145 0.000 1.167 90 I CB 1.469 39.265 38.000 -0.340 0.000 1.320 90 I HN 0.314 nan 8.210 nan 0.000 0.458 91 S N 6.040 121.684 115.700 -0.093 0.000 2.593 91 S HA 0.302 4.772 4.470 -0.000 0.000 0.269 91 S C 1.070 175.600 174.600 -0.117 0.000 1.334 91 S CA -0.618 57.514 58.200 -0.112 0.000 1.015 91 S CB 1.364 64.505 63.200 -0.098 0.000 0.912 91 S HN 0.596 nan 8.310 nan 0.000 0.541 92 L N 0.752 121.892 121.223 -0.139 0.000 2.201 92 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 92 L C 3.043 179.843 176.870 -0.116 0.000 1.105 92 L CA 1.367 56.134 54.840 -0.122 0.000 0.775 92 L CB -0.538 41.436 42.059 -0.141 0.000 0.913 92 L HN 0.859 nan 8.230 nan 0.000 0.440 93 Q N 0.245 119.973 119.800 -0.121 0.000 2.016 93 Q HA -0.238 4.102 4.340 -0.000 0.000 0.200 93 Q C 2.379 178.274 176.000 -0.175 0.000 0.978 93 Q CA 1.486 57.215 55.803 -0.122 0.000 0.833 93 Q CB 0.068 28.745 28.738 -0.102 0.000 0.895 93 Q HN 0.311 nan 8.270 nan 0.000 0.427 94 R N -0.084 120.293 120.500 -0.205 0.000 2.096 94 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 94 R C 2.322 178.296 176.300 -0.544 0.000 1.127 94 R CA 1.151 57.038 56.100 -0.355 0.000 0.968 94 R CB -0.228 29.919 30.300 -0.255 0.000 0.861 94 R HN 0.263 nan 8.270 nan 0.000 0.440 95 L N 0.199 121.277 121.223 -0.242 0.000 2.093 95 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 95 L C 2.087 178.880 176.870 -0.127 0.000 1.085 95 L CA 1.998 56.797 54.840 -0.068 0.000 0.755 95 L CB -0.666 41.441 42.059 0.080 0.000 0.904 95 L HN 0.160 nan 8.230 nan 0.000 0.435 96 A N -1.064 121.668 122.820 -0.145 0.000 1.978 96 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 96 A C 2.354 179.871 177.584 -0.112 0.000 1.170 96 A CA 2.301 54.274 52.037 -0.106 0.000 0.636 96 A CB -1.360 17.585 19.000 -0.092 0.000 0.810 96 A HN 0.635 nan 8.150 nan 0.000 0.448 97 T N -3.760 110.661 114.554 -0.222 0.000 3.035 97 T HA -0.006 4.344 4.350 -0.000 0.000 0.268 97 T C 1.344 175.992 174.700 -0.087 0.000 1.109 97 T CA 1.157 63.141 62.100 -0.193 0.000 1.119 97 T CB -0.480 68.231 68.868 -0.260 0.000 0.900 97 T HN 0.236 nan 8.240 nan 0.000 0.503 98 F N 1.592 121.561 119.950 0.031 0.000 2.473 98 F HA 0.291 4.818 4.527 -0.000 0.000 0.294 98 F C 2.446 178.265 175.800 0.031 0.000 1.103 98 F CA -0.050 57.973 58.000 0.038 0.000 1.442 98 F CB -0.324 38.708 39.000 0.052 0.000 1.097 98 F HN 0.274 nan 8.300 nan 0.000 0.547 99 V N -3.650 116.353 119.914 0.149 0.000 3.572 99 V HA 0.790 4.910 4.120 -0.000 0.000 0.260 99 V C 0.681 176.838 176.094 0.104 0.000 1.324 99 V CA 0.478 62.837 62.300 0.098 0.000 1.068 99 V CB 0.229 31.942 31.823 -0.184 0.000 0.837 99 V HN 0.319 nan 8.190 nan 0.000 0.450 100 G N 0.203 109.035 108.800 0.052 0.000 2.326 100 G HA2 0.129 4.089 3.960 -0.000 0.000 0.478 100 G HA3 0.129 4.089 3.960 -0.000 0.000 0.478 100 G C -0.565 174.340 174.900 0.008 0.000 1.551 100 G CA -0.011 45.117 45.100 0.047 0.000 0.946 100 G HN 0.039 nan 8.290 nan 0.000 0.671 101 Q N 0.015 119.819 119.800 0.007 0.000 2.360 101 Q HA 0.057 4.397 4.340 -0.000 0.000 0.202 101 Q C 1.147 177.144 176.000 -0.004 0.000 0.915 101 Q CA 1.135 56.932 55.803 -0.009 0.000 0.943 101 Q CB 0.592 29.324 28.738 -0.011 0.000 1.064 101 Q HN 0.802 nan 8.270 nan 0.000 0.511 102 D N -0.632 119.773 120.400 0.008 0.000 2.398 102 D HA 0.065 4.705 4.640 -0.000 0.000 0.210 102 D C 0.300 176.605 176.300 0.009 0.000 1.094 102 D CA -0.106 53.900 54.000 0.010 0.000 0.839 102 D CB 0.140 40.952 40.800 0.019 0.000 0.963 102 D HN 0.087 nan 8.370 nan 0.000 0.506 103 L N 0.865 122.089 121.223 0.003 0.000 2.317 103 L HA 0.449 4.789 4.340 -0.000 0.000 0.281 103 L C -2.471 174.387 176.870 -0.020 0.000 1.024 103 L CA -2.290 52.548 54.840 -0.002 0.000 0.810 103 L CB 1.730 43.787 42.059 -0.004 0.000 1.240 103 L HN -0.352 nan 8.230 nan 0.000 0.427 104 P HA 0.206 nan 4.420 nan 0.000 0.267 104 P C -1.053 176.223 177.300 -0.039 0.000 1.209 104 P CA 0.197 63.282 63.100 -0.026 0.000 0.763 104 P CB 0.497 32.187 31.700 -0.017 0.000 0.816 105 L N 4.042 125.235 121.223 -0.050 0.000 2.386 105 L HA 0.533 4.873 4.340 -0.000 0.000 0.271 105 L C -0.414 176.420 176.870 -0.061 0.000 0.993 105 L CA -0.869 53.935 54.840 -0.061 0.000 0.819 105 L CB 1.616 43.632 42.059 -0.072 0.000 1.294 105 L HN 0.157 nan 8.230 nan 0.000 0.414 106 L N 2.848 124.041 121.223 -0.050 0.000 2.341 106 L HA 0.624 4.964 4.340 -0.000 0.000 0.267 106 L C -0.348 176.498 176.870 -0.040 0.000 1.009 106 L CA -0.427 54.385 54.840 -0.047 0.000 0.819 106 L CB 2.078 44.127 42.059 -0.016 0.000 1.323 106 L HN 0.444 nan 8.230 nan 0.000 0.425 107 R N 2.241 122.696 120.500 -0.076 0.000 2.494 107 R HA 0.752 5.091 4.340 -0.000 0.000 0.305 107 R C -0.809 175.591 176.300 0.168 0.000 0.959 107 R CA -0.634 55.444 56.100 -0.036 0.000 0.864 107 R CB 1.997 32.090 30.300 -0.345 0.000 1.159 107 R HN 0.674 nan 8.270 nan 0.000 0.446 114 A N 1.259 124.138 122.820 0.098 0.000 2.024 114 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 114 A C 1.971 179.598 177.584 0.072 0.000 1.164 114 A CA 1.363 53.468 52.037 0.112 0.000 0.643 114 A CB -0.384 18.572 19.000 -0.073 0.000 0.806 114 A HN 0.341 nan 8.150 nan 0.000 0.451 115 Q N -0.774 119.051 119.800 0.042 0.000 2.234 115 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 115 Q C 1.422 177.453 176.000 0.052 0.000 0.980 115 Q CA 1.538 57.362 55.803 0.034 0.000 0.869 115 Q CB -0.339 28.415 28.738 0.026 0.000 0.912 115 Q HN 0.999 nan 8.270 nan 0.000 0.436 116 I N -3.791 116.820 120.570 0.068 0.000 3.856 116 I HA 0.198 4.368 4.170 -0.000 0.000 0.330 116 I C -0.308 175.859 176.117 0.084 0.000 1.546 116 I CA -0.405 60.935 61.300 0.067 0.000 1.132 116 I CB 0.412 38.447 38.000 0.059 0.000 1.157 116 I HN -0.029 nan 8.210 nan 0.000 0.440 117 L N 0.551 121.845 121.223 0.119 0.000 3.717 117 L HA -0.251 4.089 4.340 -0.000 0.000 0.411 117 L C 0.113 177.060 176.870 0.128 0.000 1.233 117 L CA 0.626 55.557 54.840 0.152 0.000 0.917 117 L CB -2.229 39.899 42.059 0.114 0.000 1.902 117 L HN 0.644 nan 8.230 nan 0.000 0.894 118 Q N -0.712 119.169 119.800 0.134 0.000 2.088 118 Q HA 0.235 4.575 4.340 -0.000 0.000 0.270 118 Q C 0.542 176.626 176.000 0.139 0.000 0.854 118 Q CA -0.057 55.814 55.803 0.113 0.000 1.104 118 Q CB 1.526 30.312 28.738 0.081 0.000 1.251 118 Q HN 0.399 nan 8.270 nan 0.000 0.436 119 S N 0.477 116.300 115.700 0.205 0.000 2.563 119 S HA 0.121 4.591 4.470 -0.000 0.000 0.284 119 S C 0.118 174.862 174.600 0.241 0.000 1.331 119 S CA 0.082 58.423 58.200 0.235 0.000 1.047 119 S CB 0.565 63.998 63.200 0.388 0.000 0.859 119 S HN 0.238 nan 8.310 nan 0.000 0.514 120 S N 3.423 119.272 115.700 0.248 0.000 2.532 120 S HA 0.380 4.850 4.470 -0.000 0.000 0.318 120 S C -0.677 174.210 174.600 0.478 0.000 1.083 120 S CA -0.707 57.727 58.200 0.389 0.000 1.131 120 S CB 1.166 64.479 63.200 0.189 0.000 0.973 120 S HN 0.736 nan 8.310 nan 0.000 0.468 121 T N 3.077 117.924 114.554 0.489 0.000 2.770 121 T HA 0.594 4.944 4.350 -0.000 0.000 0.283 121 T C 0.258 175.008 174.700 0.084 0.000 0.988 121 T CA -0.478 61.804 62.100 0.303 0.000 0.957 121 T CB 1.350 70.378 68.868 0.266 0.000 0.930 121 T HN 0.631 nan 8.240 nan 0.000 0.443 122 A N 3.219 125.750 122.820 -0.483 0.000 2.388 122 A HA 0.718 5.038 4.320 -0.000 0.000 0.257 122 A C -0.521 176.955 177.584 -0.180 0.000 1.095 122 A CA -0.463 51.054 52.037 -0.867 0.000 0.791 122 A CB 0.215 17.942 19.000 -2.123 0.000 1.029 122 A HN 0.694 nan 8.150 nan 0.000 0.489 123 L N 1.712 122.950 121.223 0.026 0.000 2.438 123 L HA 0.786 5.125 4.340 -0.000 0.000 0.270 123 L C -0.279 176.703 176.870 0.186 0.000 0.972 123 L CA 0.341 55.279 54.840 0.163 0.000 0.831 123 L CB 2.216 44.313 42.059 0.062 0.000 1.273 123 L HN 0.791 nan 8.230 nan 0.000 0.405 124 T N 2.572 117.197 114.554 0.118 0.000 2.868 124 T HA 0.879 5.229 4.350 -0.000 0.000 0.306 124 T C -0.918 173.727 174.700 -0.091 0.000 1.224 124 T CA -0.099 61.983 62.100 -0.030 0.000 1.012 124 T CB 1.593 70.374 68.868 -0.144 0.000 1.221 124 T HN 0.964 nan 8.240 nan 0.000 0.499 125 G N 2.243 110.994 108.800 -0.082 0.000 2.612 125 G HA2 0.548 4.508 3.960 -0.000 0.000 0.298 125 G HA3 0.548 4.508 3.960 -0.000 0.000 0.298 125 G C -0.521 174.332 174.900 -0.079 0.000 1.336 125 G CA -0.891 44.164 45.100 -0.075 0.000 0.953 125 G HN 0.867 nan 8.290 nan 0.000 0.482 126 N N -0.060 118.595 118.700 -0.076 0.000 2.285 126 N HA 0.350 5.090 4.740 -0.000 0.000 0.262 126 N C 1.568 177.049 175.510 -0.048 0.000 1.299 126 N CA 0.220 53.229 53.050 -0.068 0.000 0.930 126 N CB 0.499 38.944 38.487 -0.069 0.000 1.157 126 N HN 0.552 nan 8.380 nan 0.000 0.532 127 A N -0.553 122.242 122.820 -0.042 0.000 2.070 127 A HA -0.027 4.293 4.320 -0.000 0.000 0.220 127 A C 2.178 179.746 177.584 -0.025 0.000 1.159 127 A CA 0.898 52.916 52.037 -0.031 0.000 0.656 127 A CB -0.876 18.107 19.000 -0.028 0.000 0.800 127 A HN 0.614 nan 8.150 nan 0.000 0.453 128 L N -0.358 120.849 121.223 -0.027 0.000 2.492 128 L HA 0.037 4.377 4.340 -0.000 0.000 0.223 128 L C 0.193 177.052 176.870 -0.019 0.000 1.132 128 L CA -0.192 54.636 54.840 -0.020 0.000 0.850 128 L CB 0.062 42.108 42.059 -0.020 0.000 0.966 128 L HN 0.070 nan 8.230 nan 0.000 0.454 129 V N 1.349 121.249 119.914 -0.024 0.000 2.446 129 V HA -0.002 4.118 4.120 -0.000 0.000 0.276 129 V C 0.684 176.769 176.094 -0.016 0.000 1.030 129 V CA -0.349 61.938 62.300 -0.021 0.000 1.033 129 V CB 0.550 32.357 31.823 -0.026 0.000 0.993 129 V HN 0.332 nan 8.190 nan 0.000 0.477 130 S N 4.590 120.283 115.700 -0.011 0.000 2.562 130 S HA 0.058 4.528 4.470 -0.000 0.000 0.281 130 S C 0.961 175.556 174.600 -0.008 0.000 1.333 130 S CA -0.466 57.730 58.200 -0.008 0.000 1.052 130 S CB 1.079 64.276 63.200 -0.005 0.000 0.884 130 S HN 0.741 nan 8.310 nan 0.000 0.506 131 Q N 1.254 121.049 119.800 -0.007 0.000 2.248 131 Q HA -0.200 4.140 4.340 -0.000 0.000 0.208 131 Q C 1.843 177.839 176.000 -0.006 0.000 0.984 131 Q CA 1.835 57.634 55.803 -0.007 0.000 0.875 131 Q CB -0.080 28.655 28.738 -0.006 0.000 0.910 131 Q HN 0.966 nan 8.270 nan 0.000 0.433 132 E N -0.463 119.735 120.200 -0.004 0.000 2.250 132 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 132 E C 2.001 178.600 176.600 -0.001 0.000 0.986 132 E CA 0.239 56.639 56.400 -0.001 0.000 0.849 132 E CB -0.484 29.217 29.700 0.002 0.000 0.797 132 E HN 0.227 nan 8.360 nan 0.000 0.482 133 L N 1.466 122.686 121.223 -0.004 0.000 2.156 133 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 133 L C 2.621 179.485 176.870 -0.009 0.000 1.095 133 L CA 1.780 56.616 54.840 -0.007 0.000 0.770 133 L CB -0.532 41.522 42.059 -0.008 0.000 0.914 133 L HN 0.079 nan 8.230 nan 0.000 0.439 134 Q N -0.612 119.183 119.800 -0.010 0.000 2.079 134 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 134 Q C 2.161 178.154 176.000 -0.012 0.000 0.974 134 Q CA 1.854 57.651 55.803 -0.010 0.000 0.840 134 Q CB -0.218 28.514 28.738 -0.010 0.000 0.898 134 Q HN 0.598 nan 8.270 nan 0.000 0.430 135 A N 0.422 123.236 122.820 -0.010 0.000 1.933 135 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 135 A C 2.071 179.650 177.584 -0.008 0.000 1.175 135 A CA 1.451 53.481 52.037 -0.012 0.000 0.628 135 A CB -0.466 18.529 19.000 -0.008 0.000 0.814 135 A HN 0.353 nan 8.150 nan 0.000 0.444 136 R N -0.774 119.724 120.500 -0.003 0.000 2.075 136 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 136 R C 1.947 178.239 176.300 -0.013 0.000 1.126 136 R CA 1.444 57.546 56.100 0.004 0.000 0.963 136 R CB -0.261 30.041 30.300 0.002 0.000 0.858 136 R HN 0.360 nan 8.270 nan 0.000 0.435 137 V N 0.446 120.348 119.914 -0.019 0.000 2.453 137 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 137 V C 2.311 178.388 176.094 -0.029 0.000 1.048 137 V CA 1.695 63.983 62.300 -0.019 0.000 1.049 137 V CB -0.503 31.317 31.823 -0.006 0.000 0.672 137 V HN 0.324 nan 8.190 nan 0.000 0.457 138 R N 0.132 120.612 120.500 -0.034 0.000 2.152 138 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 138 R C 1.901 178.153 176.300 -0.080 0.000 1.117 138 R CA 1.638 57.702 56.100 -0.060 0.000 0.981 138 R CB -0.253 30.017 30.300 -0.051 0.000 0.870 138 R HN 0.479 nan 8.270 nan 0.000 0.451 139 D N 0.261 120.634 120.400 -0.045 0.000 2.117 139 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 139 D C 1.753 178.025 176.300 -0.046 0.000 0.982 139 D CA 0.856 54.839 54.000 -0.028 0.000 0.828 139 D CB 0.018 40.836 40.800 0.031 0.000 0.967 139 D HN 0.148 nan 8.370 nan 0.000 0.464 140 L N 0.875 122.076 121.223 -0.038 0.000 2.017 140 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 140 L C 2.715 179.436 176.870 -0.248 0.000 1.073 140 L CA 1.731 56.553 54.840 -0.030 0.000 0.745 140 L CB -1.503 40.569 42.059 0.021 0.000 0.894 140 L HN 0.168 nan 8.230 nan 0.000 0.432 141 T N -4.639 109.702 114.554 -0.354 0.000 2.857 141 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 141 T C 1.589 175.763 174.700 -0.877 0.000 1.048 141 T CA 0.991 62.594 62.100 -0.827 0.000 1.139 141 T CB -0.373 68.303 68.868 -0.320 0.000 0.874 141 T HN 0.142 nan 8.240 nan 0.000 0.455 142 D N 2.020 122.167 120.400 -0.422 0.000 2.309 142 D HA -0.058 4.582 4.640 -0.000 0.000 0.212 142 D C 2.412 178.559 176.300 -0.256 0.000 0.968 142 D CA 1.301 55.130 54.000 -0.284 0.000 0.882 142 D CB -0.341 40.362 40.800 -0.160 0.000 0.918 142 D HN 0.679 nan 8.370 nan 0.000 0.503 143 S N -0.010 115.519 115.700 -0.285 0.000 2.447 143 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 143 S C 1.275 175.873 174.600 -0.002 0.000 1.006 143 S CA 0.363 58.505 58.200 -0.096 0.000 0.957 143 S CB -0.550 62.666 63.200 0.027 0.000 0.773 143 S HN 0.374 nan 8.310 nan 0.000 0.507 144 F N -0.890 119.084 119.950 0.040 0.000 2.775 144 F HA 0.820 5.347 4.527 -0.000 0.000 0.313 144 F C 0.641 176.469 175.800 0.047 0.000 1.121 144 F CA -0.777 57.249 58.000 0.042 0.000 1.206 144 F CB 0.306 39.334 39.000 0.045 0.000 1.052 144 F HN 0.344 nan 8.300 nan 0.000 0.524 145 G N -0.012 108.773 108.800 -0.024 0.000 2.455 145 G HA2 0.364 4.324 3.960 -0.000 0.000 0.223 145 G HA3 0.364 4.324 3.960 -0.000 0.000 0.223 145 G C -1.420 173.452 174.900 -0.046 0.000 1.226 145 G CA -0.294 44.830 45.100 0.040 0.000 0.948 145 G HN 0.165 nan 8.290 nan 0.000 0.478 146 S N -0.701 115.002 115.700 0.005 0.000 2.718 146 S HA 0.851 5.321 4.470 -0.000 0.000 0.300 146 S C -0.601 173.962 174.600 -0.061 0.000 1.117 146 S CA -0.314 57.840 58.200 -0.077 0.000 1.002 146 S CB 1.748 64.884 63.200 -0.107 0.000 1.092 146 S HN 0.804 nan 8.310 nan 0.000 0.542 147 T N 1.855 116.286 114.554 -0.205 0.000 2.881 147 T HA 0.558 4.908 4.350 -0.000 0.000 0.290 147 T C -1.258 173.280 174.700 -0.270 0.000 1.000 147 T CA -0.308 61.720 62.100 -0.120 0.000 0.978 147 T CB 0.375 69.172 68.868 -0.118 0.000 0.997 147 T HN 0.360 nan 8.240 nan 0.000 0.443 148 F N 1.762 121.684 119.950 -0.047 0.000 2.458 148 F HA 0.381 4.908 4.527 -0.000 0.000 0.336 148 F C 0.549 176.295 175.800 -0.089 0.000 1.114 148 F CA -1.091 56.883 58.000 -0.042 0.000 0.987 148 F CB 1.266 40.279 39.000 0.021 0.000 1.130 148 F HN 0.453 nan 8.300 nan 0.000 0.458 149 D N 4.454 124.913 120.400 0.099 0.000 2.374 149 D HA 0.228 4.868 4.640 -0.000 0.000 0.240 149 D C -0.813 175.544 176.300 0.093 0.000 1.229 149 D CA 0.066 54.107 54.000 0.069 0.000 0.895 149 D CB 0.187 41.011 40.800 0.040 0.000 1.046 149 D HN 0.157 nan 8.370 nan 0.000 0.498 150 I N 2.823 123.446 120.570 0.088 0.000 2.406 150 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 150 I C 0.460 176.689 176.117 0.186 0.000 0.999 150 I CA -0.842 60.519 61.300 0.102 0.000 1.124 150 I CB 1.323 39.271 38.000 -0.088 0.000 1.289 150 I HN 0.262 nan 8.210 nan 0.000 0.441 151 S N 4.440 120.222 115.700 0.136 0.000 2.563 151 S HA -0.012 4.458 4.470 -0.000 0.000 0.284 151 S C 1.335 176.036 174.600 0.169 0.000 1.331 151 S CA -0.235 58.029 58.200 0.108 0.000 1.047 151 S CB 0.935 64.178 63.200 0.072 0.000 0.859 151 S HN 0.667 nan 8.310 nan 0.000 0.514 152 E N 2.134 122.351 120.200 0.029 0.000 2.153 152 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 152 E C 1.891 178.531 176.600 0.067 0.000 0.988 152 E CA 1.202 57.558 56.400 -0.073 0.000 0.811 152 E CB -0.079 29.478 29.700 -0.239 0.000 0.746 152 E HN 0.722 nan 8.360 nan 0.000 0.466 153 K N -0.073 120.362 120.400 0.058 0.000 2.360 153 K HA -0.155 4.165 4.320 -0.000 0.000 0.201 153 K C 0.637 177.303 176.600 0.110 0.000 1.046 153 K CA 1.582 57.908 56.287 0.065 0.000 0.940 153 K CB 0.136 32.660 32.500 0.041 0.000 0.748 153 K HN 0.007 nan 8.250 nan 0.000 0.465 154 D N -0.396 120.105 120.400 0.167 0.000 2.369 154 D HA 0.075 4.715 4.640 -0.000 0.000 0.211 154 D C 0.857 177.287 176.300 0.217 0.000 1.077 154 D CA -0.061 54.038 54.000 0.164 0.000 0.842 154 D CB 0.033 40.916 40.800 0.139 0.000 0.947 154 D HN 0.090 nan 8.370 nan 0.000 0.509 155 F N 1.688 121.662 119.950 0.040 0.000 2.186 155 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 155 F C 1.915 177.768 175.800 0.088 0.000 1.090 155 F CA 1.060 59.090 58.000 0.050 0.000 1.307 155 F CB 0.063 39.062 39.000 -0.002 0.000 1.019 155 F HN -0.131 nan 8.300 nan 0.000 0.489 156 D N -0.873 119.649 120.400 0.204 0.000 2.117 156 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 156 D C 2.295 178.639 176.300 0.074 0.000 0.987 156 D CA 1.850 55.920 54.000 0.116 0.000 0.829 156 D CB -0.765 40.086 40.800 0.085 0.000 0.961 156 D HN 0.177 nan 8.370 nan 0.000 0.460 157 T N 0.330 114.926 114.554 0.069 0.000 2.708 157 T HA -0.149 4.200 4.350 -0.000 0.000 0.266 157 T C 1.784 176.477 174.700 -0.012 0.000 1.037 157 T CA 0.656 62.772 62.100 0.026 0.000 1.146 157 T CB -0.542 68.342 68.868 0.027 0.000 0.865 157 T HN 0.121 nan 8.240 nan 0.000 0.435 158 F N 1.970 121.836 119.950 -0.140 0.000 2.126 158 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 158 F C 2.521 178.191 175.800 -0.217 0.000 1.096 158 F CA 1.367 59.224 58.000 -0.237 0.000 1.255 158 F CB -0.654 38.110 39.000 -0.393 0.000 0.997 158 F HN 0.077 nan 8.300 nan 0.000 0.479 159 T N 0.295 114.894 114.554 0.074 0.000 2.699 159 T HA -0.285 4.065 4.350 -0.000 0.000 0.268 159 T C 2.114 176.775 174.700 -0.065 0.000 1.036 159 T CA 1.537 63.653 62.100 0.027 0.000 1.147 159 T CB -0.797 68.103 68.868 0.054 0.000 0.862 159 T HN 0.397 nan 8.240 nan 0.000 0.446 160 A N 0.950 123.734 122.820 -0.060 0.000 1.872 160 A HA 0.143 4.463 4.320 -0.000 0.000 0.214 160 A C 2.294 179.799 177.584 -0.132 0.000 1.187 160 A CA 0.923 52.933 52.037 -0.045 0.000 0.614 160 A CB -0.695 18.311 19.000 0.010 0.000 0.826 160 A HN 0.469 nan 8.150 nan 0.000 0.442 161 L N -1.547 119.534 121.223 -0.237 0.000 2.201 161 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 161 L C 2.558 179.162 176.870 -0.443 0.000 1.105 161 L CA 1.075 55.719 54.840 -0.326 0.000 0.775 161 L CB -0.249 41.566 42.059 -0.406 0.000 0.913 161 L HN 0.503 nan 8.230 nan 0.000 0.440 162 A N -1.143 121.348 122.820 -0.548 0.000 1.933 162 A HA 0.302 4.622 4.320 -0.000 0.000 0.198 162 A C 2.126 179.539 177.584 -0.284 0.000 1.617 162 A CA 0.607 52.325 52.037 -0.531 0.000 1.039 162 A CB -0.572 17.845 19.000 -0.971 0.000 1.066 162 A HN 0.259 nan 8.150 nan 0.000 0.484 163 G N -0.447 108.231 108.800 -0.203 0.000 2.395 163 G HA2 0.027 3.987 3.960 -0.000 0.000 0.214 163 G HA3 0.027 3.987 3.960 -0.000 0.000 0.214 163 G C 1.665 176.461 174.900 -0.173 0.000 1.177 163 G CA 1.525 46.561 45.100 -0.106 0.000 0.794 163 G HN 0.416 nan 8.290 nan 0.000 0.532 164 S N 0.620 116.176 115.700 -0.240 0.000 2.439 164 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 164 S C 2.696 176.820 174.600 -0.794 0.000 1.029 164 S CA 1.130 59.089 58.200 -0.402 0.000 0.946 164 S CB -0.078 62.955 63.200 -0.277 0.000 0.797 164 S HN 0.576 nan 8.310 nan 0.000 0.504 165 S N 2.351 117.685 115.700 -0.610 0.000 2.419 165 S HA -0.009 4.461 4.470 -0.000 0.000 0.233 165 S C -0.962 173.340 174.600 -0.495 0.000 1.016 165 S CA 0.870 58.720 58.200 -0.584 0.000 0.974 165 S CB -1.755 61.282 63.200 -0.272 0.000 0.786 165 S HN 0.310 nan 8.310 nan 0.000 0.492 166 P HA -0.044 nan 4.420 nan 0.000 0.216 166 P C 1.717 178.718 177.300 -0.498 0.000 1.150 166 P CA 1.825 64.637 63.100 -0.480 0.000 0.843 166 P CB -0.326 31.201 31.700 -0.289 0.000 0.787 167 A N -1.587 121.042 122.820 -0.319 0.000 1.933 167 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 167 A C 1.837 179.451 177.584 0.050 0.000 1.175 167 A CA 1.427 53.425 52.037 -0.067 0.000 0.628 167 A CB -1.698 17.239 19.000 -0.105 0.000 0.814 167 A HN 0.131 nan 8.150 nan 0.000 0.444 168 Y N -0.312 119.956 120.300 -0.053 0.000 2.286 168 Y HA 0.030 4.580 4.550 -0.000 0.000 0.293 168 Y C 2.124 178.007 175.900 -0.029 0.000 1.124 168 Y CA 0.003 58.083 58.100 -0.033 0.000 1.178 168 Y CB -1.055 37.364 38.460 -0.068 0.000 1.010 168 Y HN 0.211 nan 8.280 nan 0.000 0.536 169 I N -1.052 119.503 120.570 -0.026 0.000 2.208 169 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 169 I C 1.978 178.118 176.117 0.039 0.000 1.097 169 I CA 1.552 62.803 61.300 -0.081 0.000 1.363 169 I CB -0.572 37.247 38.000 -0.302 0.000 1.051 169 I HN 0.080 nan 8.210 nan 0.000 0.413 170 Y N -0.077 120.280 120.300 0.093 0.000 2.200 170 Y HA -0.207 4.343 4.550 -0.000 0.000 0.290 170 Y C 2.299 178.256 175.900 0.094 0.000 1.137 170 Y CA 0.841 58.987 58.100 0.076 0.000 1.163 170 Y CB -0.943 37.539 38.460 0.037 0.000 0.988 170 Y HN 0.079 nan 8.280 nan 0.000 0.518 171 L N -0.927 120.455 121.223 0.265 0.000 2.042 171 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 171 L C 2.272 179.251 176.870 0.183 0.000 1.076 171 L CA 1.506 56.463 54.840 0.194 0.000 0.749 171 L CB -0.910 41.260 42.059 0.185 0.000 0.893 171 L HN 0.192 nan 8.230 nan 0.000 0.432 172 F N -0.094 119.893 119.950 0.063 0.000 2.075 172 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 172 F C 2.234 178.055 175.800 0.036 0.000 1.113 172 F CA 1.901 59.921 58.000 0.033 0.000 1.218 172 F CB -0.299 38.709 39.000 0.014 0.000 0.984 172 F HN 0.031 nan 8.300 nan 0.000 0.472 173 I N 0.213 120.853 120.570 0.116 0.000 2.208 173 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 173 I C 2.378 178.478 176.117 -0.029 0.000 1.097 173 I CA 1.834 63.146 61.300 0.020 0.000 1.363 173 I CB -0.549 37.543 38.000 0.154 0.000 1.051 173 I HN 0.190 nan 8.210 nan 0.000 0.413 174 E N 1.431 121.648 120.200 0.028 0.000 2.110 174 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 174 E C 2.063 178.635 176.600 -0.046 0.000 0.988 174 E CA 1.645 58.047 56.400 0.003 0.000 0.804 174 E CB -0.125 29.597 29.700 0.036 0.000 0.745 174 E HN 0.436 nan 8.360 nan 0.000 0.458 175 A N 0.385 123.156 122.820 -0.081 0.000 1.898 175 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 175 A C 2.296 179.783 177.584 -0.162 0.000 1.181 175 A CA 1.328 53.298 52.037 -0.112 0.000 0.620 175 A CB -0.710 18.217 19.000 -0.123 0.000 0.819 175 A HN 0.344 nan 8.150 nan 0.000 0.442 176 L N -0.771 120.297 121.223 -0.259 0.000 2.046 176 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 176 L C 3.100 179.894 176.870 -0.128 0.000 1.077 176 L CA 1.148 55.847 54.840 -0.235 0.000 0.747 176 L CB -0.483 41.390 42.059 -0.309 0.000 0.896 176 L HN 0.447 nan 8.230 nan 0.000 0.432 177 A N -0.544 122.218 122.820 -0.097 0.000 1.898 177 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 177 A C 2.333 179.888 177.584 -0.048 0.000 1.181 177 A CA 1.273 53.275 52.037 -0.058 0.000 0.620 177 A CB -0.288 18.689 19.000 -0.039 0.000 0.819 177 A HN 0.185 nan 8.150 nan 0.000 0.442 178 K N -0.145 120.225 120.400 -0.049 0.000 2.097 178 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 178 K C 2.257 178.833 176.600 -0.040 0.000 1.049 178 K CA 1.230 57.495 56.287 -0.038 0.000 0.933 178 K CB -0.494 31.986 32.500 -0.033 0.000 0.717 178 K HN 0.459 nan 8.250 nan 0.000 0.442 179 A N 1.021 123.809 122.820 -0.053 0.000 1.902 179 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 179 A C 2.446 180.007 177.584 -0.039 0.000 1.181 179 A CA 1.989 53.997 52.037 -0.048 0.000 0.623 179 A CB -1.030 17.932 19.000 -0.064 0.000 0.818 179 A HN 0.391 nan 8.150 nan 0.000 0.443 180 G N -0.245 108.529 108.800 -0.043 0.000 2.446 180 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 180 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 180 G C 1.535 176.420 174.900 -0.025 0.000 1.168 180 G CA 1.444 46.524 45.100 -0.032 0.000 0.771 180 G HN 0.333 nan 8.290 nan 0.000 0.551 181 V N 1.053 120.952 119.914 -0.025 0.000 2.255 181 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 181 V C 2.671 178.754 176.094 -0.017 0.000 1.051 181 V CA 2.404 64.692 62.300 -0.019 0.000 1.018 181 V CB -0.568 31.243 31.823 -0.019 0.000 0.641 181 V HN 0.453 nan 8.190 nan 0.000 0.445 182 K N 0.251 120.640 120.400 -0.019 0.000 2.074 182 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 182 K C 1.345 177.936 176.600 -0.015 0.000 1.048 182 K CA 1.851 58.128 56.287 -0.016 0.000 0.926 182 K CB -0.170 32.319 32.500 -0.018 0.000 0.713 182 K HN 0.473 nan 8.250 nan 0.000 0.444 183 N N -0.590 118.101 118.700 -0.016 0.000 2.327 183 N HA 0.059 4.799 4.740 -0.000 0.000 0.231 183 N C 0.296 175.799 175.510 -0.012 0.000 1.130 183 N CA 0.813 53.855 53.050 -0.014 0.000 0.845 183 N CB 1.335 39.813 38.487 -0.015 0.000 1.073 183 N HN 0.496 nan 8.380 nan 0.000 0.496 184 G N 0.600 109.393 108.800 -0.012 0.000 2.195 184 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.224 184 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.224 184 G C 0.035 174.928 174.900 -0.010 0.000 0.990 184 G CA -0.476 44.618 45.100 -0.010 0.000 0.639 184 G HN 0.294 nan 8.290 nan 0.000 0.514 185 I N 2.261 122.823 120.570 -0.013 0.000 2.336 185 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 185 I C -2.028 174.081 176.117 -0.013 0.000 0.991 185 I CA -2.287 59.005 61.300 -0.012 0.000 1.227 185 I CB 1.613 39.605 38.000 -0.014 0.000 1.366 185 I HN -0.158 nan 8.210 nan 0.000 0.466 186 P HA -0.040 nan 4.420 nan 0.000 0.265 186 P C 0.412 177.704 177.300 -0.013 0.000 1.187 186 P CA -0.045 63.048 63.100 -0.011 0.000 0.766 186 P CB 0.699 32.393 31.700 -0.010 0.000 0.820 187 K N 4.479 124.870 120.400 -0.014 0.000 2.034 187 K HA -0.251 4.069 4.320 -0.000 0.000 0.214 187 K C 1.855 178.446 176.600 -0.015 0.000 1.051 187 K CA 2.399 58.676 56.287 -0.016 0.000 0.931 187 K CB -1.169 31.321 32.500 -0.016 0.000 0.715 187 K HN 0.437 nan 8.250 nan 0.000 0.446 188 A N 0.461 123.272 122.820 -0.014 0.000 1.908 188 A HA -0.220 4.099 4.320 -0.000 0.000 0.218 188 A C 2.129 179.707 177.584 -0.011 0.000 1.181 188 A CA 2.277 54.306 52.037 -0.012 0.000 0.627 188 A CB -0.662 18.331 19.000 -0.011 0.000 0.818 188 A HN 0.367 nan 8.150 nan 0.000 0.445 189 K N 0.078 120.472 120.400 -0.010 0.000 2.025 189 K HA 0.093 4.413 4.320 -0.000 0.000 0.207 189 K C 2.026 178.620 176.600 -0.010 0.000 1.049 189 K CA 1.622 57.904 56.287 -0.009 0.000 0.933 189 K CB -0.694 31.801 32.500 -0.008 0.000 0.714 189 K HN 0.304 nan 8.250 nan 0.000 0.438 190 A N 0.552 123.364 122.820 -0.014 0.000 1.908 190 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 190 A C 2.069 179.642 177.584 -0.017 0.000 1.181 190 A CA 1.588 53.614 52.037 -0.018 0.000 0.627 190 A CB -0.703 18.283 19.000 -0.023 0.000 0.818 190 A HN 0.328 nan 8.150 nan 0.000 0.445 191 L N -0.019 121.195 121.223 -0.014 0.000 2.141 191 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 191 L C 2.276 179.145 176.870 -0.001 0.000 1.094 191 L CA 2.310 57.145 54.840 -0.009 0.000 0.763 191 L CB -0.722 41.331 42.059 -0.010 0.000 0.908 191 L HN 0.660 nan 8.230 nan 0.000 0.437 192 E N -0.447 119.752 120.200 -0.003 0.000 2.047 192 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 192 E C 2.283 178.885 176.600 0.002 0.000 0.987 192 E CA 1.522 57.923 56.400 0.001 0.000 0.799 192 E CB -0.144 29.555 29.700 -0.001 0.000 0.752 192 E HN 0.540 nan 8.360 nan 0.000 0.449 193 I N 1.142 121.711 120.570 -0.002 0.000 2.179 193 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 193 I C 2.680 178.796 176.117 -0.001 0.000 1.088 193 I CA 1.255 62.554 61.300 -0.002 0.000 1.357 193 I CB -0.411 37.585 38.000 -0.007 0.000 1.051 193 I HN 0.191 nan 8.210 nan 0.000 0.409 194 V N -1.965 117.946 119.914 -0.005 0.000 2.323 194 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 194 V C 2.322 178.426 176.094 0.018 0.000 1.041 194 V CA 2.212 64.510 62.300 -0.004 0.000 1.025 194 V CB -1.446 30.360 31.823 -0.029 0.000 0.656 194 V HN 0.344 nan 8.190 nan 0.000 0.451 195 T N 0.288 114.857 114.554 0.025 0.000 2.720 195 T HA -0.288 4.062 4.350 -0.000 0.000 0.268 195 T C 1.933 176.652 174.700 0.032 0.000 1.037 195 T CA 2.401 64.526 62.100 0.043 0.000 1.144 195 T CB -0.384 68.510 68.868 0.044 0.000 0.864 195 T HN 0.727 nan 8.240 nan 0.000 0.444 196 Q N 0.187 119.999 119.800 0.020 0.000 2.119 196 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 196 Q C 2.173 178.179 176.000 0.009 0.000 0.972 196 Q CA 1.482 57.293 55.803 0.014 0.000 0.847 196 Q CB -0.159 28.584 28.738 0.009 0.000 0.903 196 Q HN 0.438 nan 8.270 nan 0.000 0.433 197 T N 0.192 114.752 114.554 0.009 0.000 2.857 197 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 197 T C 1.875 176.577 174.700 0.004 0.000 1.048 197 T CA 1.138 63.240 62.100 0.004 0.000 1.139 197 T CB -0.128 68.743 68.868 0.005 0.000 0.874 197 T HN 0.092 nan 8.240 nan 0.000 0.455 198 V N 1.638 121.565 119.914 0.022 0.000 2.255 198 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 198 V C 2.502 178.595 176.094 -0.002 0.000 1.051 198 V CA 1.542 63.858 62.300 0.027 0.000 1.018 198 V CB -0.742 31.120 31.823 0.065 0.000 0.641 198 V HN 0.407 nan 8.190 nan 0.000 0.445 199 L N -0.047 121.180 121.223 0.007 0.000 1.997 199 L HA -0.281 4.058 4.340 -0.000 0.000 0.216 199 L C 2.668 179.526 176.870 -0.019 0.000 1.074 199 L CA 2.096 56.935 54.840 -0.002 0.000 0.763 199 L CB -0.711 41.354 42.059 0.010 0.000 0.890 199 L HN 0.396 nan 8.230 nan 0.000 0.434 200 A N -1.436 121.372 122.820 -0.020 0.000 1.930 200 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 200 A C 2.437 179.981 177.584 -0.066 0.000 1.175 200 A CA 1.904 53.923 52.037 -0.029 0.000 0.627 200 A CB -0.499 18.490 19.000 -0.018 0.000 0.815 200 A HN 0.422 nan 8.150 nan 0.000 0.443 201 S N 0.035 115.685 115.700 -0.084 0.000 2.355 201 S HA -0.015 4.455 4.470 -0.000 0.000 0.222 201 S C 2.355 176.835 174.600 -0.200 0.000 1.031 201 S CA 1.137 59.241 58.200 -0.161 0.000 0.993 201 S CB -0.509 62.614 63.200 -0.127 0.000 0.859 201 S HN 0.790 nan 8.310 nan 0.000 0.453 202 A N 1.060 123.803 122.820 -0.128 0.000 1.908 202 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 202 A C 2.296 179.823 177.584 -0.095 0.000 1.181 202 A CA 2.036 54.004 52.037 -0.114 0.000 0.627 202 A CB -1.060 17.895 19.000 -0.075 0.000 0.818 202 A HN 0.465 nan 8.150 nan 0.000 0.445 203 S N -0.183 115.475 115.700 -0.070 0.000 2.368 203 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 203 S C 2.123 176.698 174.600 -0.042 0.000 1.029 203 S CA 1.587 59.763 58.200 -0.039 0.000 0.988 203 S CB -0.543 62.645 63.200 -0.021 0.000 0.838 203 S HN 0.648 nan 8.310 nan 0.000 0.462 204 N N 1.248 119.900 118.700 -0.081 0.000 2.069 204 N HA -0.099 4.641 4.740 -0.000 0.000 0.191 204 N C 1.748 177.220 175.510 -0.063 0.000 1.031 204 N CA 1.484 54.493 53.050 -0.068 0.000 0.852 204 N CB -0.807 37.593 38.487 -0.145 0.000 1.018 204 N HN 0.406 nan 8.380 nan 0.000 0.423 205 L N 1.625 122.697 121.223 -0.252 0.000 2.012 205 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 205 L C 2.330 179.221 176.870 0.035 0.000 1.073 205 L CA 1.929 56.687 54.840 -0.138 0.000 0.748 205 L CB -0.939 40.990 42.059 -0.217 0.000 0.891 205 L HN 0.165 nan 8.230 nan 0.000 0.431 206 K N -1.134 119.265 120.400 -0.003 0.000 2.044 206 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 206 K C 1.742 178.371 176.600 0.048 0.000 1.049 206 K CA 2.111 58.412 56.287 0.024 0.000 0.927 206 K CB -0.320 32.186 32.500 0.009 0.000 0.713 206 K HN 0.619 nan 8.250 nan 0.000 0.443 207 T N -2.111 112.475 114.554 0.054 0.000 3.129 207 T HA 0.095 4.445 4.350 -0.000 0.000 0.251 207 T C 0.843 175.594 174.700 0.086 0.000 1.117 207 T CA -0.107 62.029 62.100 0.060 0.000 1.034 207 T CB 0.261 69.158 68.868 0.048 0.000 0.968 207 T HN 0.072 nan 8.240 nan 0.000 0.526 208 S N 0.958 116.740 115.700 0.136 0.000 2.654 208 S HA 0.456 4.926 4.470 -0.000 0.000 0.283 208 S C 1.400 176.066 174.600 0.109 0.000 1.180 208 S CA -0.215 58.080 58.200 0.158 0.000 1.021 208 S CB 1.384 64.789 63.200 0.342 0.000 1.018 208 S HN 0.458 nan 8.310 nan 0.000 0.532 209 S N 2.084 117.817 115.700 0.055 0.000 2.528 209 S HA 0.166 4.636 4.470 -0.000 0.000 0.219 209 S C 0.569 175.181 174.600 0.020 0.000 0.985 209 S CA -0.130 58.090 58.200 0.033 0.000 0.914 209 S CB -0.257 62.948 63.200 0.009 0.000 0.776 209 S HN 0.758 nan 8.310 nan 0.000 0.526 210 Q N 2.520 122.311 119.800 -0.015 0.000 2.373 210 Q HA 0.324 4.664 4.340 -0.000 0.000 0.255 210 Q C 0.201 176.249 176.000 0.080 0.000 0.980 210 Q CA -0.210 55.539 55.803 -0.090 0.000 0.882 210 Q CB 0.906 29.363 28.738 -0.468 0.000 1.249 210 Q HN 0.618 nan 8.270 nan 0.000 0.438 211 S N 1.363 117.105 115.700 0.070 0.000 2.632 211 S HA 0.206 4.676 4.470 -0.000 0.000 0.267 211 S C -2.002 172.740 174.600 0.237 0.000 1.276 211 S CA -1.290 56.992 58.200 0.137 0.000 0.998 211 S CB 0.838 64.102 63.200 0.107 0.000 0.953 211 S HN 0.365 nan 8.310 nan 0.000 0.547 212 P HA -0.169 nan 4.420 nan 0.000 0.216 212 P C 1.323 178.663 177.300 0.067 0.000 1.153 212 P CA 1.497 64.656 63.100 0.097 0.000 0.858 212 P CB -0.133 31.520 31.700 -0.078 0.000 0.789 213 H N -0.940 118.186 119.070 0.093 0.000 2.423 213 H HA -0.077 4.479 4.556 -0.000 0.000 0.297 213 H C 1.511 176.870 175.328 0.052 0.000 1.075 213 H CA 1.292 57.377 56.048 0.063 0.000 1.342 213 H CB -0.594 29.187 29.762 0.031 0.000 1.395 213 H HN 0.156 nan 8.280 nan 0.000 0.530 214 D N 0.379 120.859 120.400 0.133 0.000 2.104 214 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 214 D C 2.094 178.366 176.300 -0.046 0.000 0.994 214 D CA 0.866 54.863 54.000 -0.006 0.000 0.830 214 D CB -0.558 40.173 40.800 -0.115 0.000 0.959 214 D HN 0.243 nan 8.370 nan 0.000 0.452 215 F N 0.883 120.844 119.950 0.018 0.000 2.134 215 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 215 F C 2.469 178.275 175.800 0.010 0.000 1.097 215 F CA 0.520 58.524 58.000 0.007 0.000 1.264 215 F CB -0.460 38.535 39.000 -0.009 0.000 1.001 215 F HN -0.075 nan 8.300 nan 0.000 0.479 216 I N -0.016 120.672 120.570 0.196 0.000 2.151 216 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 216 I C 2.055 178.234 176.117 0.103 0.000 1.080 216 I CA 1.535 62.908 61.300 0.122 0.000 1.339 216 I CB -0.544 37.511 38.000 0.092 0.000 1.039 216 I HN 0.104 nan 8.210 nan 0.000 0.409 217 D N 0.961 121.417 120.400 0.093 0.000 2.123 217 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 217 D C 2.247 178.570 176.300 0.039 0.000 0.992 217 D CA 1.657 55.691 54.000 0.057 0.000 0.833 217 D CB -0.185 40.636 40.800 0.035 0.000 0.954 217 D HN 0.396 nan 8.370 nan 0.000 0.455 218 A N 0.487 123.327 122.820 0.034 0.000 1.902 218 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 218 A C 2.349 179.965 177.584 0.053 0.000 1.181 218 A CA 0.905 52.958 52.037 0.027 0.000 0.623 218 A CB -0.586 18.417 19.000 0.005 0.000 0.818 218 A HN 0.207 nan 8.150 nan 0.000 0.443 219 I N -0.674 119.945 120.570 0.080 0.000 2.500 219 I HA -0.124 4.046 4.170 -0.000 0.000 0.252 219 I C 0.359 176.508 176.117 0.053 0.000 1.142 219 I CA 0.117 61.461 61.300 0.075 0.000 1.451 219 I CB -0.131 37.923 38.000 0.091 0.000 1.093 219 I HN 0.156 nan 8.210 nan 0.000 0.430 220 C N 2.792 122.123 119.300 0.051 0.000 2.485 220 C HA 0.174 4.634 4.460 -0.000 0.000 0.408 220 C C 1.056 176.065 174.990 0.032 0.000 1.034 220 C CA -0.745 58.298 59.018 0.041 0.000 1.267 220 C CB -2.082 25.685 27.740 0.045 0.000 1.703 220 C HN 0.284 nan 8.230 nan 0.000 0.530 221 S N 4.695 120.412 115.700 0.028 0.000 2.552 221 S HA 0.115 4.585 4.470 -0.000 0.000 0.289 221 S C -2.173 172.438 174.600 0.018 0.000 1.304 221 S CA -0.477 57.736 58.200 0.021 0.000 1.063 221 S CB -0.027 63.184 63.200 0.019 0.000 0.848 221 S HN 0.505 nan 8.310 nan 0.000 0.499 222 P HA 0.198 nan 4.420 nan 0.000 0.263 222 P C 0.971 178.278 177.300 0.012 0.000 1.195 222 P CA 0.762 63.869 63.100 0.013 0.000 0.762 222 P CB 0.042 31.748 31.700 0.010 0.000 0.799 223 G N 2.155 110.962 108.800 0.012 0.000 2.155 223 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.257 223 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.257 223 G C 0.623 175.530 174.900 0.011 0.000 0.983 223 G CA 0.004 45.110 45.100 0.010 0.000 0.676 223 G HN 0.876 nan 8.290 nan 0.000 0.528 224 G N -1.208 107.600 108.800 0.014 0.000 2.531 224 G HA2 0.595 4.555 3.960 -0.000 0.000 0.281 224 G HA3 0.595 4.555 3.960 -0.000 0.000 0.281 224 G C 1.276 176.185 174.900 0.015 0.000 1.382 224 G CA 0.996 46.105 45.100 0.014 0.000 1.045 224 G HN 1.034 nan 8.290 nan 0.000 0.533 225 T N -3.664 110.899 114.554 0.015 0.000 2.937 225 T HA -0.043 4.307 4.350 -0.000 0.000 0.260 225 T C 2.181 176.891 174.700 0.017 0.000 1.051 225 T CA 1.883 63.991 62.100 0.014 0.000 1.141 225 T CB -0.532 68.343 68.868 0.011 0.000 0.879 225 T HN 0.291 nan 8.240 nan 0.000 0.459 226 T N 2.243 116.810 114.554 0.022 0.000 2.708 226 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 226 T C 1.792 176.510 174.700 0.030 0.000 1.037 226 T CA 1.200 63.317 62.100 0.027 0.000 1.146 226 T CB -0.502 68.386 68.868 0.033 0.000 0.865 226 T HN 0.266 nan 8.240 nan 0.000 0.435 227 I N 1.698 122.286 120.570 0.029 0.000 2.286 227 I HA -0.089 4.081 4.170 -0.000 0.000 0.248 227 I C 2.456 178.588 176.117 0.025 0.000 1.115 227 I CA 0.828 62.146 61.300 0.030 0.000 1.392 227 I CB -0.734 37.283 38.000 0.027 0.000 1.065 227 I HN 0.190 nan 8.210 nan 0.000 0.418 228 A N 0.065 122.897 122.820 0.021 0.000 1.902 228 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 228 A C 2.440 180.035 177.584 0.019 0.000 1.181 228 A CA 1.686 53.733 52.037 0.017 0.000 0.623 228 A CB -1.673 17.335 19.000 0.013 0.000 0.818 228 A HN 0.484 nan 8.150 nan 0.000 0.443 229 G N -0.645 108.167 108.800 0.020 0.000 2.408 229 G HA2 0.118 4.078 3.960 -0.000 0.000 0.217 229 G HA3 0.118 4.078 3.960 -0.000 0.000 0.217 229 G C 0.853 175.772 174.900 0.031 0.000 1.150 229 G CA 0.800 45.913 45.100 0.022 0.000 0.776 229 G HN 0.451 nan 8.290 nan 0.000 0.542 233 L N 1.458 122.702 121.223 0.034 0.000 2.042 233 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 233 L C 2.050 178.941 176.870 0.034 0.000 1.076 233 L CA 1.627 56.492 54.840 0.042 0.000 0.749 233 L CB -0.371 41.722 42.059 0.057 0.000 0.893 233 L HN 0.175 nan 8.230 nan 0.000 0.432 234 E N 0.011 120.231 120.200 0.033 0.000 2.051 234 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 234 E C 2.192 178.804 176.600 0.020 0.000 0.991 234 E CA 1.039 57.456 56.400 0.028 0.000 0.799 234 E CB -0.241 29.477 29.700 0.030 0.000 0.748 234 E HN 0.371 nan 8.360 nan 0.000 0.449 235 R N 0.496 121.007 120.500 0.018 0.000 2.105 235 R HA -0.068 4.272 4.340 -0.000 0.000 0.239 235 R C 2.184 178.490 176.300 0.011 0.000 1.135 235 R CA 1.012 57.119 56.100 0.013 0.000 0.967 235 R CB -0.104 30.203 30.300 0.011 0.000 0.861 235 R HN 0.138 nan 8.270 nan 0.000 0.442 236 L N -0.666 120.565 121.223 0.014 0.000 2.592 236 L HA 0.250 4.590 4.340 -0.000 0.000 0.227 236 L C 0.775 177.652 176.870 0.010 0.000 1.127 236 L CA 0.397 55.244 54.840 0.011 0.000 0.884 236 L CB 0.652 42.720 42.059 0.014 0.000 1.065 236 L HN 0.570 nan 8.230 nan 0.000 0.457 237 G N 0.740 109.547 108.800 0.012 0.000 2.204 237 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 237 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 237 G C 0.614 175.517 174.900 0.006 0.000 1.062 237 G CA 0.368 45.472 45.100 0.006 0.000 0.798 237 G HN 0.255 nan 8.290 nan 0.000 0.496 238 L N 0.183 121.415 121.223 0.016 0.000 1.990 238 L HA -0.053 4.287 4.340 -0.000 0.000 0.213 238 L C 2.820 179.684 176.870 -0.010 0.000 1.072 238 L CA 3.504 58.354 54.840 0.017 0.000 0.755 238 L CB -0.732 41.352 42.059 0.041 0.000 0.889 238 L HN 0.343 nan 8.230 nan 0.000 0.432 239 T N -0.183 114.366 114.554 -0.008 0.000 2.708 239 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 239 T C 1.881 176.565 174.700 -0.026 0.000 1.037 239 T CA 1.409 63.497 62.100 -0.019 0.000 1.146 239 T CB -0.599 68.271 68.868 0.004 0.000 0.865 239 T HN 0.560 nan 8.240 nan 0.000 0.435 240 A N 1.199 124.009 122.820 -0.018 0.000 1.902 240 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 240 A C 2.560 180.122 177.584 -0.036 0.000 1.181 240 A CA 2.068 54.091 52.037 -0.023 0.000 0.623 240 A CB -1.287 17.704 19.000 -0.015 0.000 0.818 240 A HN 0.461 nan 8.150 nan 0.000 0.443 241 T N -0.206 114.326 114.554 -0.036 0.000 2.652 241 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 241 T C 1.904 176.553 174.700 -0.086 0.000 1.039 241 T CA 1.802 63.871 62.100 -0.051 0.000 1.153 241 T CB -0.512 68.335 68.868 -0.034 0.000 0.863 241 T HN 0.162 nan 8.240 nan 0.000 0.428 242 V N 1.063 120.924 119.914 -0.088 0.000 2.287 242 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 242 V C 2.707 178.732 176.094 -0.114 0.000 1.053 242 V CA 2.062 64.289 62.300 -0.123 0.000 1.027 242 V CB -0.871 30.884 31.823 -0.112 0.000 0.646 242 V HN 0.492 nan 8.190 nan 0.000 0.447 243 S N -0.655 114.998 115.700 -0.078 0.000 2.359 243 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 243 S C 2.322 176.885 174.600 -0.063 0.000 1.035 243 S CA 2.121 60.284 58.200 -0.061 0.000 1.018 243 S CB -0.421 62.754 63.200 -0.041 0.000 0.876 243 S HN 0.598 nan 8.310 nan 0.000 0.448 244 S N 0.376 116.037 115.700 -0.065 0.000 2.399 244 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 244 S C 1.947 176.496 174.600 -0.085 0.000 1.022 244 S CA 1.306 59.469 58.200 -0.062 0.000 0.983 244 S CB -0.568 62.600 63.200 -0.053 0.000 0.803 244 S HN 0.652 nan 8.310 nan 0.000 0.480 245 A N 1.543 124.281 122.820 -0.137 0.000 1.929 245 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 245 A C 2.035 179.516 177.584 -0.170 0.000 1.176 245 A CA 1.000 52.908 52.037 -0.215 0.000 0.628 245 A CB -0.500 18.260 19.000 -0.400 0.000 0.816 245 A HN 0.555 nan 8.150 nan 0.000 0.444 246 I N 0.687 121.187 120.570 -0.116 0.000 2.226 246 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 246 I C 1.677 177.784 176.117 -0.016 0.000 1.100 246 I CA 1.527 62.809 61.300 -0.030 0.000 1.374 246 I CB -1.397 36.588 38.000 -0.025 0.000 1.057 246 I HN 0.269 nan 8.210 nan 0.000 0.413 247 D N 0.956 121.338 120.400 -0.030 0.000 2.117 247 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 247 D C 2.198 178.491 176.300 -0.011 0.000 0.987 247 D CA 1.005 54.995 54.000 -0.017 0.000 0.829 247 D CB -0.071 40.716 40.800 -0.021 0.000 0.961 247 D HN 0.209 nan 8.370 nan 0.000 0.460 248 K N 0.158 120.545 120.400 -0.022 0.000 2.097 248 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 248 K C 2.109 178.716 176.600 0.011 0.000 1.050 248 K CA 0.769 57.050 56.287 -0.011 0.000 0.938 248 K CB -0.522 31.963 32.500 -0.026 0.000 0.718 248 K HN 0.161 nan 8.250 nan 0.000 0.442 249 T N 2.154 116.724 114.554 0.026 0.000 2.684 249 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 249 T C 2.085 176.812 174.700 0.044 0.000 1.036 249 T CA 1.217 63.357 62.100 0.066 0.000 1.148 249 T CB -0.198 68.747 68.868 0.128 0.000 0.863 249 T HN 0.133 nan 8.240 nan 0.000 0.436 250 I N 1.310 121.899 120.570 0.032 0.000 2.226 250 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 250 I C 2.349 178.479 176.117 0.022 0.000 1.100 250 I CA 1.165 62.481 61.300 0.027 0.000 1.374 250 I CB -0.452 37.560 38.000 0.021 0.000 1.057 250 I HN 0.129 nan 8.210 nan 0.000 0.413 251 D N 0.961 121.370 120.400 0.015 0.000 2.133 251 D HA -0.239 4.401 4.640 -0.000 0.000 0.195 251 D C 2.056 178.365 176.300 0.015 0.000 0.997 251 D CA 1.379 55.387 54.000 0.012 0.000 0.840 251 D CB -0.193 40.611 40.800 0.007 0.000 0.947 251 D HN 0.144 nan 8.370 nan 0.000 0.452 252 K N 0.989 121.400 120.400 0.019 0.000 2.025 252 K HA 0.023 4.343 4.320 -0.000 0.000 0.207 252 K C 1.859 178.470 176.600 0.017 0.000 1.049 252 K CA 1.402 57.700 56.287 0.019 0.000 0.933 252 K CB -0.558 31.957 32.500 0.025 0.000 0.714 252 K HN 0.009 nan 8.250 nan 0.000 0.438 253 A N 1.020 123.854 122.820 0.023 0.000 1.908 253 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 253 A C 1.997 179.591 177.584 0.017 0.000 1.181 253 A CA 2.014 54.065 52.037 0.023 0.000 0.627 253 A CB -0.512 18.511 19.000 0.038 0.000 0.818 253 A HN 0.381 nan 8.150 nan 0.000 0.445 254 K N 0.087 120.499 120.400 0.019 0.000 2.032 254 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 254 K C 2.484 179.089 176.600 0.008 0.000 1.048 254 K CA 1.817 58.112 56.287 0.014 0.000 0.927 254 K CB -0.259 32.250 32.500 0.014 0.000 0.712 254 K HN 0.666 nan 8.250 nan 0.000 0.441 255 S N 0.876 116.581 115.700 0.009 0.000 2.428 255 S HA -0.048 4.421 4.470 -0.000 0.000 0.230 255 S C 1.198 175.802 174.600 0.006 0.000 1.014 255 S CA 0.152 58.357 58.200 0.008 0.000 0.957 255 S CB -0.444 62.762 63.200 0.009 0.000 0.784 255 S HN 0.098 nan 8.310 nan 0.000 0.499 256 L N 0.000 121.224 121.223 0.002 0.000 2.949 256 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 256 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 256 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502