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 1h3p_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LAVSVGEKVT MScRSSRTRK SYLAWFQQKP GQSPKMLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcKQ SYSLXYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNECE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.021 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 I N 1.473 122.056 120.570 0.022 0.000 2.353 2 I HA 0.395 4.564 4.170 -0.003 0.000 0.293 2 I C -0.347 175.783 176.117 0.022 0.000 0.992 2 I CA -0.822 60.490 61.300 0.021 0.000 1.268 2 I CB 1.346 39.358 38.000 0.021 0.000 1.387 2 I HN 0.052 nan 8.210 nan 0.000 0.478 3 V N 6.901 126.830 119.914 0.025 0.000 2.481 3 V HA 0.402 4.520 4.120 -0.003 0.000 0.286 3 V C 0.333 176.448 176.094 0.035 0.000 1.042 3 V CA -0.560 61.760 62.300 0.033 0.000 0.928 3 V CB 1.440 33.284 31.823 0.035 0.000 0.986 3 V HN 0.581 nan 8.190 nan 0.000 0.462 4 M N 3.794 123.419 119.600 0.041 0.000 2.578 4 M HA 0.582 5.060 4.480 -0.003 0.000 0.321 4 M C -0.131 176.207 176.300 0.063 0.000 1.182 4 M CA -0.302 55.024 55.300 0.042 0.000 0.965 4 M CB 1.819 34.430 32.600 0.018 0.000 1.694 4 M HN 0.849 nan 8.290 nan 0.000 0.461 5 T N 0.418 115.014 114.554 0.070 0.000 2.916 5 T HA 0.693 5.041 4.350 -0.003 0.000 0.298 5 T C -1.121 173.637 174.700 0.097 0.000 1.031 5 T CA -0.712 61.436 62.100 0.081 0.000 0.993 5 T CB 2.209 71.120 68.868 0.071 0.000 1.045 5 T HN 0.672 nan 8.240 nan 0.000 0.454 6 Q N 1.649 121.511 119.800 0.104 0.000 2.323 6 Q HA 0.672 5.010 4.340 -0.003 0.000 0.271 6 Q C -1.219 174.846 176.000 0.110 0.000 1.048 6 Q CA -0.872 55.008 55.803 0.128 0.000 0.792 6 Q CB 2.387 31.212 28.738 0.145 0.000 1.280 6 Q HN 1.028 nan 8.270 nan 0.000 0.441 7 S N 1.133 116.901 115.700 0.114 0.000 2.550 7 S HA 0.734 5.202 4.470 -0.003 0.000 0.270 7 S C -2.872 171.781 174.600 0.089 0.000 1.145 7 S CA -1.247 57.005 58.200 0.087 0.000 0.852 7 S CB 1.718 64.959 63.200 0.069 0.000 1.119 7 S HN 0.353 nan 8.310 nan 0.000 0.465 8 P HA 0.303 nan 4.420 nan 0.000 0.274 8 P C 0.906 178.241 177.300 0.058 0.000 1.246 8 P CA -0.415 62.719 63.100 0.056 0.000 0.795 8 P CB 1.099 32.824 31.700 0.043 0.000 1.006 9 S N 0.187 115.915 115.700 0.047 0.000 2.382 9 S HA -0.027 4.441 4.470 -0.003 0.000 0.228 9 S C 0.935 175.559 174.600 0.040 0.000 1.027 9 S CA 1.099 59.324 58.200 0.041 0.000 0.991 9 S CB -0.239 62.981 63.200 0.034 0.000 0.823 9 S HN 0.558 nan 8.310 nan 0.000 0.469 10 S N -0.382 115.342 115.700 0.040 0.000 2.671 10 S HA 0.839 5.307 4.470 -0.003 0.000 0.299 10 S C -1.766 172.861 174.600 0.045 0.000 1.116 10 S CA -0.630 57.596 58.200 0.044 0.000 0.912 10 S CB 1.742 64.964 63.200 0.036 0.000 1.130 10 S HN 0.298 nan 8.310 nan 0.000 0.501 11 L N 1.430 122.682 121.223 0.050 0.000 2.565 11 L HA 0.726 5.064 4.340 -0.003 0.000 0.261 11 L C -1.342 175.558 176.870 0.049 0.000 0.932 11 L CA -0.153 54.712 54.840 0.040 0.000 0.878 11 L CB 1.521 43.599 42.059 0.031 0.000 1.333 11 L HN 0.782 nan 8.230 nan 0.000 0.409 12 A N 3.974 126.821 122.820 0.045 0.000 2.335 12 A HA 0.889 5.207 4.320 -0.003 0.000 0.304 12 A C -1.063 176.544 177.584 0.040 0.000 1.118 12 A CA -0.247 51.826 52.037 0.060 0.000 0.757 12 A CB 1.466 20.518 19.000 0.086 0.000 1.188 12 A HN 1.131 nan 8.150 nan 0.000 0.460 13 V N -0.336 119.595 119.914 0.027 0.000 3.130 13 V HA 0.858 4.976 4.120 -0.003 0.000 0.310 13 V C -0.047 176.043 176.094 -0.008 0.000 1.158 13 V CA -0.707 61.593 62.300 0.001 0.000 1.029 13 V CB 1.562 33.370 31.823 -0.025 0.000 1.057 13 V HN 0.706 nan 8.190 nan 0.000 0.436 14 S N 0.837 116.523 115.700 -0.024 0.000 2.585 14 S HA 0.565 5.033 4.470 -0.003 0.000 0.277 14 S C -0.058 174.512 174.600 -0.050 0.000 1.241 14 S CA -0.446 57.729 58.200 -0.041 0.000 1.041 14 S CB 1.521 64.697 63.200 -0.040 0.000 0.987 14 S HN 0.837 nan 8.310 nan 0.000 0.512 15 V N 2.922 122.801 119.914 -0.058 0.000 2.583 15 V HA 0.250 4.368 4.120 -0.003 0.000 0.302 15 V C 1.472 177.532 176.094 -0.056 0.000 1.033 15 V CA 1.921 64.188 62.300 -0.056 0.000 1.194 15 V CB -0.179 31.610 31.823 -0.056 0.000 0.879 15 V HN 1.284 nan 8.190 nan 0.000 0.482 16 G N 3.608 112.369 108.800 -0.064 0.000 2.213 16 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.226 16 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.226 16 G C 0.132 174.989 174.900 -0.073 0.000 0.992 16 G CA 0.098 45.158 45.100 -0.066 0.000 0.632 16 G HN 0.630 nan 8.290 nan 0.000 0.511 17 E N 0.603 120.760 120.200 -0.072 0.000 2.373 17 E HA 0.422 4.770 4.350 -0.003 0.000 0.263 17 E C 0.264 176.806 176.600 -0.098 0.000 1.073 17 E CA -0.284 56.073 56.400 -0.072 0.000 0.894 17 E CB 0.678 30.344 29.700 -0.058 0.000 1.008 17 E HN 0.286 nan 8.360 nan 0.000 0.420 18 K N 2.116 122.460 120.400 -0.094 0.000 2.248 18 K HA 0.300 4.618 4.320 -0.003 0.000 0.281 18 K C -1.288 175.242 176.600 -0.116 0.000 1.054 18 K CA -0.398 55.818 56.287 -0.118 0.000 0.903 18 K CB 1.119 33.559 32.500 -0.100 0.000 1.077 18 K HN 0.190 nan 8.250 nan 0.000 0.474 19 V N 3.991 123.814 119.914 -0.153 0.000 2.823 19 V HA 0.602 4.720 4.120 -0.003 0.000 0.312 19 V C -1.156 174.833 176.094 -0.174 0.000 1.072 19 V CA -0.276 61.938 62.300 -0.144 0.000 0.937 19 V CB 2.283 34.019 31.823 -0.145 0.000 1.013 19 V HN 1.053 nan 8.190 nan 0.000 0.430 20 T N 3.984 118.457 114.554 -0.136 0.000 2.876 20 T HA 0.772 5.121 4.350 -0.003 0.000 0.289 20 T C -0.779 173.856 174.700 -0.109 0.000 1.014 20 T CA -0.721 61.294 62.100 -0.143 0.000 0.986 20 T CB 1.687 70.500 68.868 -0.092 0.000 1.021 20 T HN 0.554 nan 8.240 nan 0.000 0.458 21 M N 2.739 122.257 119.600 -0.136 0.000 2.326 21 M HA 0.494 4.973 4.480 -0.003 0.000 0.306 21 M C -0.005 176.372 176.300 0.128 0.000 1.054 21 M CA -0.758 54.531 55.300 -0.019 0.000 0.922 21 M CB 2.608 35.182 32.600 -0.044 0.000 1.632 21 M HN 0.895 nan 8.290 nan 0.000 0.436 22 S N 1.817 117.646 115.700 0.215 0.000 2.578 22 S HA 0.747 5.215 4.470 -0.003 0.000 0.283 22 S C -0.745 174.092 174.600 0.395 0.000 1.195 22 S CA -0.645 57.733 58.200 0.296 0.000 1.050 22 S CB 1.739 65.042 63.200 0.173 0.000 1.012 22 S HN 0.949 nan 8.310 nan 0.000 0.511 23 c N 3.916 122.765 118.600 0.416 0.000 2.642 23 c HA 0.788 5.356 4.570 -0.003 0.000 0.344 23 c C -0.752 173.503 174.090 0.276 0.000 1.110 23 c CA -0.481 56.007 56.329 0.266 0.000 1.298 23 c CB 0.680 43.200 42.510 0.017 0.000 1.827 23 c HN 1.181 nan 8.230 nan 0.000 0.467 24 R N 2.973 123.586 120.500 0.189 0.000 2.740 24 R HA 0.790 5.128 4.340 -0.003 0.000 0.282 24 R C -0.331 176.059 176.300 0.151 0.000 0.969 24 R CA -0.002 56.210 56.100 0.187 0.000 0.918 24 R CB 2.080 32.450 30.300 0.116 0.000 1.175 24 R HN 0.968 nan 8.270 nan 0.000 0.464 25 S N 0.555 116.361 115.700 0.176 0.000 2.537 25 S HA 0.142 4.610 4.470 -0.003 0.000 0.301 25 S C 0.774 175.412 174.600 0.063 0.000 1.092 25 S CA -0.382 57.885 58.200 0.111 0.000 1.048 25 S CB 1.828 65.114 63.200 0.144 0.000 1.053 25 S HN 0.706 nan 8.310 nan 0.000 0.501 26 S N 2.146 117.867 115.700 0.035 0.000 2.547 26 S HA -0.130 4.339 4.470 -0.003 0.000 0.235 26 S C 1.527 176.127 174.600 -0.000 0.000 0.980 26 S CA 0.598 58.810 58.200 0.020 0.000 0.941 26 S CB -0.817 62.394 63.200 0.018 0.000 0.763 26 S HN 0.838 nan 8.310 nan 0.000 0.532 27 R N 0.290 120.812 120.500 0.037 0.000 2.724 27 R HA -0.257 4.082 4.340 -0.003 0.000 0.175 27 R C 1.864 178.166 176.300 0.003 0.000 0.664 27 R CA 2.446 58.556 56.100 0.016 0.000 0.715 27 R CB -1.936 28.371 30.300 0.012 0.000 0.633 27 R HN 0.846 nan 8.270 nan 0.000 0.451 28 T N -4.136 110.418 114.554 0.000 0.000 3.001 28 T HA 0.257 4.605 4.350 -0.003 0.000 0.251 28 T C 0.443 175.118 174.700 -0.042 0.000 1.040 28 T CA -0.146 61.934 62.100 -0.035 0.000 0.985 28 T CB 0.629 69.454 68.868 -0.071 0.000 1.011 28 T HN 0.071 nan 8.240 nan 0.000 0.509 29 R N 0.068 120.561 120.500 -0.012 0.000 3.936 29 R HA -0.096 4.243 4.340 -0.003 0.000 0.366 29 R C -0.134 176.149 176.300 -0.029 0.000 1.158 29 R CA 0.670 56.766 56.100 -0.007 0.000 0.969 29 R CB -2.409 27.883 30.300 -0.014 0.000 1.504 29 R HN 0.620 nan 8.270 nan 0.000 0.538 30 K N 0.751 121.103 120.400 -0.079 0.000 2.258 30 K HA 0.352 4.671 4.320 -0.003 0.000 0.284 30 K C -0.554 175.953 176.600 -0.154 0.000 1.051 30 K CA 0.068 56.225 56.287 -0.216 0.000 0.923 30 K CB 0.832 33.051 32.500 -0.468 0.000 1.046 30 K HN 0.023 nan 8.250 nan 0.000 0.474 31 S N 3.865 119.521 115.700 -0.073 0.000 2.429 31 S HA 0.218 4.686 4.470 -0.003 0.000 0.302 31 S C -0.968 173.612 174.600 -0.033 0.000 1.115 31 S CA -0.525 57.742 58.200 0.111 0.000 1.095 31 S CB 0.247 63.703 63.200 0.426 0.000 0.987 31 S HN 0.472 nan 8.310 nan 0.000 0.474 32 Y N 3.697 124.122 120.300 0.207 0.000 2.734 32 Y HA 0.261 4.811 4.550 -0.000 0.000 0.353 32 Y C 0.183 176.110 175.900 0.045 0.000 1.244 32 Y CA -0.141 58.088 58.100 0.216 0.000 1.950 32 Y CB -0.046 38.553 38.460 0.232 0.000 2.028 32 Y HN 0.343 nan 8.280 nan 0.000 0.421 33 L N 1.730 122.928 121.223 -0.041 0.000 2.381 33 L HA 0.857 5.196 4.340 -0.003 0.000 0.274 33 L C -0.849 175.923 176.870 -0.163 0.000 0.988 33 L CA -0.489 54.149 54.840 -0.336 0.000 0.824 33 L CB 1.406 42.806 42.059 -1.099 0.000 1.263 33 L HN 0.320 nan 8.230 nan 0.000 0.410 34 A N 4.271 126.995 122.820 -0.160 0.000 2.386 34 A HA 0.796 5.114 4.320 -0.003 0.000 0.308 34 A C -2.113 175.376 177.584 -0.158 0.000 1.128 34 A CA -0.535 51.474 52.037 -0.045 0.000 0.789 34 A CB 1.140 20.175 19.000 0.059 0.000 1.325 34 A HN 0.760 nan 8.150 nan 0.000 0.437 35 W N 0.325 121.629 121.300 0.007 0.000 2.538 35 W HA 0.637 5.296 4.660 -0.001 0.000 0.322 35 W C -1.281 175.225 176.519 -0.022 0.000 1.028 35 W CA -0.060 57.351 57.345 0.110 0.000 1.228 35 W CB 1.641 31.166 29.460 0.108 0.000 1.356 35 W HN 0.482 nan 8.180 nan 0.000 0.452 36 F N 2.406 122.603 119.950 0.413 0.000 2.450 36 F HA 0.405 4.930 4.527 -0.003 0.000 0.332 36 F C 0.342 176.306 175.800 0.274 0.000 1.093 36 F CA -0.940 57.239 58.000 0.298 0.000 1.003 36 F CB 1.840 41.020 39.000 0.300 0.000 1.151 36 F HN 0.167 nan 8.300 nan 0.000 0.474 37 Q N 3.294 123.225 119.800 0.219 0.000 2.337 37 Q HA 0.386 4.725 4.340 -0.003 0.000 0.266 37 Q C -1.561 174.421 176.000 -0.029 0.000 1.023 37 Q CA -0.771 54.962 55.803 -0.116 0.000 0.829 37 Q CB 2.065 30.633 28.738 -0.284 0.000 1.306 37 Q HN 0.774 nan 8.270 nan 0.000 0.449 38 Q N 3.877 123.632 119.800 -0.075 0.000 2.303 38 Q HA 0.338 4.676 4.340 -0.003 0.000 0.267 38 Q C -1.358 174.611 176.000 -0.051 0.000 1.011 38 Q CA -0.579 55.228 55.803 0.007 0.000 0.740 38 Q CB 1.395 30.217 28.738 0.141 0.000 1.250 38 Q HN 0.529 nan 8.270 nan 0.000 0.458 39 K N 3.777 124.148 120.400 -0.047 0.000 2.118 39 K HA 0.393 4.711 4.320 -0.003 0.000 0.264 39 K C -2.470 174.122 176.600 -0.014 0.000 1.000 39 K CA -1.880 54.386 56.287 -0.036 0.000 0.929 39 K CB 0.638 33.122 32.500 -0.027 0.000 1.021 39 K HN 0.436 nan 8.250 nan 0.000 0.463 40 P HA -0.121 nan 4.420 nan 0.000 0.260 40 P C 0.702 177.999 177.300 -0.004 0.000 1.172 40 P CA 1.141 64.242 63.100 0.001 0.000 0.760 40 P CB 0.195 31.897 31.700 0.002 0.000 0.773 41 G N 2.079 110.877 108.800 -0.003 0.000 2.253 41 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.251 41 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.251 41 G C 0.119 175.010 174.900 -0.015 0.000 0.998 41 G CA -0.161 44.933 45.100 -0.010 0.000 0.621 41 G HN 0.577 nan 8.290 nan 0.000 0.524 42 Q N 0.465 120.256 119.800 -0.015 0.000 2.204 42 Q HA 0.641 4.979 4.340 -0.003 0.000 0.254 42 Q C 0.054 176.040 176.000 -0.024 0.000 0.981 42 Q CA -0.166 55.625 55.803 -0.019 0.000 0.897 42 Q CB 1.519 30.247 28.738 -0.016 0.000 1.273 42 Q HN 0.404 nan 8.270 nan 0.000 0.464 43 S N 1.054 116.736 115.700 -0.029 0.000 2.610 43 S HA 0.406 4.874 4.470 -0.003 0.000 0.273 43 S C -2.366 172.222 174.600 -0.019 0.000 1.274 43 S CA -1.333 56.841 58.200 -0.044 0.000 1.023 43 S CB 0.255 63.426 63.200 -0.048 0.000 0.962 43 S HN 0.344 nan 8.310 nan 0.000 0.523 44 P HA 0.194 nan 4.420 nan 0.000 0.267 44 P C -0.664 176.741 177.300 0.174 0.000 1.200 44 P CA -0.136 63.005 63.100 0.067 0.000 0.772 44 P CB 0.331 32.003 31.700 -0.047 0.000 0.855 45 K N 2.680 123.211 120.400 0.217 0.000 2.427 45 K HA 0.416 4.734 4.320 -0.003 0.000 0.252 45 K C -0.586 176.033 176.600 0.032 0.000 0.931 45 K CA -0.740 55.626 56.287 0.132 0.000 0.793 45 K CB 1.217 33.726 32.500 0.015 0.000 1.211 45 K HN 0.365 nan 8.250 nan 0.000 0.426 46 M N 5.877 125.364 119.600 -0.189 0.000 2.227 46 M HA 0.015 4.494 4.480 -0.003 0.000 0.349 46 M C -0.319 175.791 176.300 -0.317 0.000 1.443 46 M CA -0.017 54.883 55.300 -0.666 0.000 1.110 46 M CB 0.652 32.846 32.600 -0.675 0.000 1.773 46 M HN 0.815 nan 8.290 nan 0.000 0.463 47 L N 6.182 127.247 121.223 -0.263 0.000 2.269 47 L HA 0.377 4.715 4.340 -0.003 0.000 0.200 47 L C 0.286 177.116 176.870 -0.066 0.000 1.069 47 L CA 1.259 56.001 54.840 -0.162 0.000 0.804 47 L CB 0.282 42.242 42.059 -0.165 0.000 0.987 47 L HN 0.602 nan 8.230 nan 0.000 0.468 48 I N -1.563 119.013 120.570 0.010 0.000 2.769 48 I HA 0.284 4.453 4.170 -0.003 0.000 0.298 48 I C -1.423 174.763 176.117 0.115 0.000 1.128 48 I CA -0.980 60.361 61.300 0.068 0.000 1.031 48 I CB 2.380 40.467 38.000 0.145 0.000 1.235 48 I HN -0.002 nan 8.210 nan 0.000 0.423 49 Y N 1.683 121.928 120.300 -0.092 0.000 2.588 49 Y HA 0.567 5.116 4.550 -0.001 0.000 0.343 49 Y C -1.061 174.837 175.900 -0.002 0.000 1.065 49 Y CA -1.817 56.186 58.100 -0.161 0.000 1.038 49 Y CB 0.730 38.931 38.460 -0.431 0.000 1.297 49 Y HN 0.617 nan 8.280 nan 0.000 0.467 50 W N 1.405 122.732 121.300 0.045 0.000 4.034 50 W HA -0.195 4.462 4.660 -0.005 0.000 0.345 50 W C 1.110 177.588 176.519 -0.068 0.000 1.308 50 W CA 2.255 59.536 57.345 -0.107 0.000 0.740 50 W CB -1.954 27.418 29.460 -0.147 0.000 2.404 50 W HN 1.731 nan 8.180 nan 0.000 1.353 51 A N -2.146 120.791 122.820 0.195 0.000 2.070 51 A HA -0.393 3.925 4.320 -0.003 0.000 0.231 51 A C 1.564 179.305 177.584 0.260 0.000 0.501 51 A CA 3.754 55.951 52.037 0.267 0.000 1.119 51 A CB -2.009 17.204 19.000 0.356 0.000 1.430 51 A HN 1.557 nan 8.150 nan 0.000 0.706 52 S N -1.936 113.853 115.700 0.148 0.000 2.900 52 S HA 0.475 4.943 4.470 -0.003 0.000 0.253 52 S C 0.121 174.703 174.600 -0.031 0.000 1.029 52 S CA 0.832 59.077 58.200 0.075 0.000 1.096 52 S CB 0.237 63.482 63.200 0.075 0.000 1.067 52 S HN 0.922 nan 8.310 nan 0.000 0.610 53 T N 3.249 117.701 114.554 -0.169 0.000 2.762 53 T HA 0.362 4.710 4.350 -0.003 0.000 0.303 53 T C -0.167 174.246 174.700 -0.477 0.000 0.977 53 T CA -0.367 61.496 62.100 -0.395 0.000 0.961 53 T CB 0.716 69.153 68.868 -0.717 0.000 0.944 53 T HN 0.320 nan 8.240 nan 0.000 0.481 54 R N 2.699 123.075 120.500 -0.206 0.000 2.401 54 R HA 0.114 4.452 4.340 -0.003 0.000 0.299 54 R C 0.531 176.809 176.300 -0.037 0.000 1.064 54 R CA -0.443 55.601 56.100 -0.093 0.000 1.000 54 R CB 0.452 30.740 30.300 -0.021 0.000 0.973 54 R HN 0.597 nan 8.270 nan 0.000 0.438 55 E N 2.619 122.846 120.200 0.046 0.000 2.436 55 E HA -0.052 4.296 4.350 -0.003 0.000 0.262 55 E C -0.675 175.951 176.600 0.044 0.000 1.063 55 E CA 0.050 56.521 56.400 0.118 0.000 0.944 55 E CB 0.664 30.382 29.700 0.029 0.000 0.950 55 E HN 0.561 nan 8.360 nan 0.000 0.444 56 S N 2.910 118.635 115.700 0.042 0.000 2.549 56 S HA 0.349 4.817 4.470 -0.003 0.000 0.286 56 S C 1.191 175.795 174.600 0.006 0.000 1.314 56 S CA -0.012 58.201 58.200 0.022 0.000 1.062 56 S CB 0.566 63.776 63.200 0.016 0.000 0.865 56 S HN 1.430 nan 8.310 nan 0.000 0.498 57 G N 1.331 110.137 108.800 0.011 0.000 2.184 57 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.264 57 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.264 57 G C 0.071 174.978 174.900 0.011 0.000 0.975 57 G CA 0.050 45.155 45.100 0.009 0.000 0.642 57 G HN 1.215 nan 8.290 nan 0.000 0.536 58 V N 2.545 122.464 119.914 0.009 0.000 2.432 58 V HA 0.389 4.507 4.120 -0.003 0.000 0.271 58 V C -1.257 174.885 176.094 0.080 0.000 1.046 58 V CA -1.330 60.975 62.300 0.009 0.000 0.945 58 V CB 1.254 33.053 31.823 -0.040 0.000 0.992 58 V HN 0.141 nan 8.190 nan 0.000 0.471 59 P HA -0.045 nan 4.420 nan 0.000 0.263 59 P C 0.449 177.862 177.300 0.188 0.000 1.175 59 P CA 0.180 63.383 63.100 0.172 0.000 0.761 59 P CB 0.379 32.222 31.700 0.239 0.000 0.794 60 D N 4.004 124.460 120.400 0.092 0.000 2.378 60 D HA -0.137 4.501 4.640 -0.003 0.000 0.227 60 D C 1.129 177.441 176.300 0.020 0.000 1.012 60 D CA 0.464 54.500 54.000 0.060 0.000 0.905 60 D CB -0.177 40.638 40.800 0.025 0.000 0.895 60 D HN 0.470 nan 8.370 nan 0.000 0.532 61 R N -0.532 119.958 120.500 -0.017 0.000 2.276 61 R HA 0.060 4.398 4.340 -0.003 0.000 0.203 61 R C -0.039 176.102 176.300 -0.265 0.000 1.017 61 R CA -0.022 55.980 56.100 -0.164 0.000 1.010 61 R CB -0.563 29.589 30.300 -0.248 0.000 0.900 61 R HN 0.030 nan 8.270 nan 0.000 0.469 62 F N 2.371 122.278 119.950 -0.072 0.000 2.405 62 F HA 0.278 4.804 4.527 -0.002 0.000 0.355 62 F C 0.219 175.957 175.800 -0.104 0.000 1.121 62 F CA -0.091 57.848 58.000 -0.101 0.000 1.112 62 F CB 1.874 40.837 39.000 -0.062 0.000 1.126 62 F HN 0.006 nan 8.300 nan 0.000 0.481 63 T N 0.485 115.053 114.554 0.024 0.000 3.041 63 T HA 0.717 5.065 4.350 -0.003 0.000 0.321 63 T C -0.552 174.099 174.700 -0.082 0.000 1.184 63 T CA -0.975 61.114 62.100 -0.018 0.000 1.050 63 T CB 1.410 70.259 68.868 -0.031 0.000 1.159 63 T HN 0.761 nan 8.240 nan 0.000 0.469 64 G N 0.965 109.739 108.800 -0.044 0.000 2.432 64 G HA2 0.732 4.690 3.960 -0.003 0.000 0.331 64 G HA3 0.732 4.690 3.960 -0.003 0.000 0.331 64 G C -0.481 174.471 174.900 0.087 0.000 1.170 64 G CA -0.526 44.557 45.100 -0.028 0.000 0.943 64 G HN 1.316 nan 8.290 nan 0.000 0.483 65 S N -0.713 115.074 115.700 0.145 0.000 2.851 65 S HA 0.954 5.422 4.470 -0.003 0.000 0.313 65 S C 0.160 174.898 174.600 0.230 0.000 1.163 65 S CA -0.133 58.154 58.200 0.145 0.000 0.850 65 S CB 1.430 64.666 63.200 0.060 0.000 1.245 65 S HN 2.571 nan 8.310 nan 0.000 0.558 66 G N -0.238 108.626 108.800 0.107 0.000 2.662 66 G HA2 0.411 4.369 3.960 -0.003 0.000 0.686 66 G HA3 0.411 4.369 3.960 -0.003 0.000 0.686 66 G C -0.429 174.420 174.900 -0.084 0.000 1.271 66 G CA 0.057 45.133 45.100 -0.041 0.000 0.816 66 G HN 2.269 nan 8.290 nan 0.000 0.608 67 S N -0.273 115.183 115.700 -0.407 0.000 2.567 67 S HA 0.959 5.427 4.470 -0.003 0.000 0.270 67 S C 1.082 175.427 174.600 -0.426 0.000 1.152 67 S CA 0.873 58.931 58.200 -0.236 0.000 0.835 67 S CB 1.316 64.491 63.200 -0.042 0.000 1.115 67 S HN 3.232 nan 8.310 nan 0.000 0.459 68 G N 1.945 110.667 108.800 -0.129 0.000 3.031 68 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.289 68 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.289 68 G C 0.824 175.696 174.900 -0.047 0.000 1.393 68 G CA 1.195 46.246 45.100 -0.082 0.000 1.010 68 G HN 2.291 nan 8.290 nan 0.000 0.579 69 T N -1.945 112.486 114.554 -0.205 0.000 3.043 69 T HA 0.486 4.834 4.350 -0.003 0.000 0.272 69 T C -0.005 174.599 174.700 -0.161 0.000 0.990 69 T CA 1.238 63.320 62.100 -0.031 0.000 0.897 69 T CB 0.781 69.642 68.868 -0.010 0.000 1.111 69 T HN 0.718 nan 8.240 nan 0.000 0.529 70 D N 0.497 120.533 120.400 -0.606 0.000 2.481 70 D HA 0.554 5.192 4.640 -0.003 0.000 0.246 70 D C -1.323 174.556 176.300 -0.701 0.000 1.109 70 D CA -0.651 53.102 54.000 -0.410 0.000 0.845 70 D CB 0.722 41.392 40.800 -0.217 0.000 1.160 70 D HN 0.183 nan 8.370 nan 0.000 0.534 71 F N 1.154 121.195 119.950 0.152 0.000 2.577 71 F HA 0.635 5.161 4.527 -0.002 0.000 0.318 71 F C 0.316 176.334 175.800 0.363 0.000 1.065 71 F CA -0.792 57.361 58.000 0.256 0.000 0.929 71 F CB 2.630 41.807 39.000 0.295 0.000 1.237 71 F HN 0.007 nan 8.300 nan 0.000 0.468 72 T N 2.657 117.504 114.554 0.488 0.000 2.916 72 T HA 0.535 4.883 4.350 -0.003 0.000 0.298 72 T C -1.740 172.914 174.700 -0.077 0.000 1.031 72 T CA -0.472 61.769 62.100 0.236 0.000 0.993 72 T CB 1.800 70.718 68.868 0.083 0.000 1.045 72 T HN 0.509 nan 8.240 nan 0.000 0.454 73 L N 3.340 124.226 121.223 -0.562 0.000 2.298 73 L HA 0.680 5.019 4.340 -0.003 0.000 0.284 73 L C -0.432 176.138 176.870 -0.501 0.000 1.013 73 L CA 0.187 54.460 54.840 -0.945 0.000 0.824 73 L CB 1.112 41.998 42.059 -1.956 0.000 1.221 73 L HN 0.592 nan 8.230 nan 0.000 0.418 74 T N 6.515 120.870 114.554 -0.332 0.000 2.824 74 T HA 0.612 4.960 4.350 -0.003 0.000 0.280 74 T C -0.107 174.412 174.700 -0.303 0.000 0.995 74 T CA -0.106 61.837 62.100 -0.261 0.000 1.009 74 T CB 0.987 69.751 68.868 -0.174 0.000 0.955 74 T HN 0.462 nan 8.240 nan 0.000 0.452 75 I N 2.842 123.196 120.570 -0.360 0.000 2.437 75 I HA 0.178 4.346 4.170 -0.003 0.000 0.279 75 I C 1.493 177.409 176.117 -0.336 0.000 1.028 75 I CA -0.649 60.347 61.300 -0.508 0.000 1.142 75 I CB 1.631 39.252 38.000 -0.632 0.000 1.266 75 I HN 0.741 nan 8.210 nan 0.000 0.461 76 S N 2.661 118.192 115.700 -0.281 0.000 2.383 76 S HA -0.119 4.349 4.470 -0.003 0.000 0.229 76 S C 1.074 175.573 174.600 -0.169 0.000 1.030 76 S CA 0.784 58.872 58.200 -0.187 0.000 1.002 76 S CB -0.018 63.095 63.200 -0.145 0.000 0.829 76 S HN 0.566 nan 8.310 nan 0.000 0.467 77 S N 1.057 116.637 115.700 -0.199 0.000 2.293 77 S HA 0.437 4.906 4.470 -0.003 0.000 0.154 77 S C -0.542 173.957 174.600 -0.168 0.000 1.602 77 S CA -0.661 57.449 58.200 -0.151 0.000 1.260 77 S CB 0.445 63.578 63.200 -0.112 0.000 1.270 77 S HN 0.282 nan 8.310 nan 0.000 0.416 78 V N 5.183 124.992 119.914 -0.175 0.000 2.583 78 V HA 0.017 4.136 4.120 -0.003 0.000 0.302 78 V C 0.504 176.544 176.094 -0.090 0.000 1.033 78 V CA 0.692 62.901 62.300 -0.151 0.000 1.194 78 V CB 0.255 32.008 31.823 -0.117 0.000 0.879 78 V HN 0.672 nan 8.190 nan 0.000 0.482 79 Q N 3.326 123.090 119.800 -0.060 0.000 2.240 79 Q HA 0.578 4.916 4.340 -0.003 0.000 0.260 79 Q C 1.227 177.224 176.000 -0.005 0.000 1.018 79 Q CA -0.072 55.714 55.803 -0.028 0.000 0.898 79 Q CB 1.635 30.367 28.738 -0.009 0.000 1.301 79 Q HN 0.676 nan 8.270 nan 0.000 0.469 80 A N 0.650 123.464 122.820 -0.011 0.000 1.933 80 A HA -0.211 4.107 4.320 -0.003 0.000 0.218 80 A C 1.586 179.176 177.584 0.010 0.000 1.175 80 A CA 1.988 54.017 52.037 -0.014 0.000 0.628 80 A CB -0.445 18.537 19.000 -0.031 0.000 0.814 80 A HN 0.809 nan 8.150 nan 0.000 0.444 81 E N -0.454 119.763 120.200 0.028 0.000 2.418 81 E HA -0.160 4.188 4.350 -0.003 0.000 0.197 81 E C 0.142 176.800 176.600 0.098 0.000 1.026 81 E CA 0.996 57.425 56.400 0.048 0.000 0.862 81 E CB -0.288 29.441 29.700 0.048 0.000 0.799 81 E HN 0.417 nan 8.360 nan 0.000 0.518 82 D N 0.941 121.421 120.400 0.134 0.000 2.363 82 D HA 0.017 4.655 4.640 -0.003 0.000 0.226 82 D C 0.308 176.764 176.300 0.258 0.000 1.020 82 D CA 0.104 54.261 54.000 0.260 0.000 0.892 82 D CB -0.092 40.847 40.800 0.233 0.000 0.900 82 D HN 0.196 nan 8.370 nan 0.000 0.531 83 L N 0.744 122.048 121.223 0.135 0.000 2.584 83 L HA 0.265 4.603 4.340 -0.003 0.000 0.272 83 L C 0.040 176.953 176.870 0.072 0.000 1.195 83 L CA 0.427 55.328 54.840 0.102 0.000 0.920 83 L CB -0.138 41.940 42.059 0.033 0.000 1.173 83 L HN 0.065 nan 8.230 nan 0.000 0.489 84 A N 3.397 126.262 122.820 0.075 0.000 2.402 84 A HA 0.553 4.871 4.320 -0.003 0.000 0.295 84 A C -1.639 175.885 177.584 -0.101 0.000 1.001 84 A CA -0.530 51.460 52.037 -0.078 0.000 0.592 84 A CB 0.375 19.217 19.000 -0.262 0.000 1.404 84 A HN 0.313 nan 8.150 nan 0.000 0.493 85 V N 0.946 120.746 119.914 -0.190 0.000 2.370 85 V HA 0.474 4.592 4.120 -0.003 0.000 0.279 85 V C -1.307 174.593 176.094 -0.323 0.000 1.029 85 V CA -0.154 62.023 62.300 -0.205 0.000 0.870 85 V CB 0.745 32.401 31.823 -0.279 0.000 0.984 85 V HN 0.642 nan 8.190 nan 0.000 0.451 86 Y N 4.767 125.047 120.300 -0.032 0.000 2.434 86 Y HA 0.519 5.067 4.550 -0.003 0.000 0.341 86 Y C -0.159 175.869 175.900 0.213 0.000 0.965 86 Y CA -0.616 57.599 58.100 0.190 0.000 1.205 86 Y CB 0.471 39.097 38.460 0.276 0.000 1.121 86 Y HN 0.532 nan 8.280 nan 0.000 0.507 87 Y N 2.034 122.590 120.300 0.426 0.000 2.334 87 Y HA 0.454 5.003 4.550 -0.001 0.000 0.328 87 Y C 0.577 176.673 175.900 0.327 0.000 1.130 87 Y CA -1.230 57.081 58.100 0.350 0.000 1.163 87 Y CB 0.959 39.589 38.460 0.284 0.000 1.207 87 Y HN 0.656 nan 8.280 nan 0.000 0.471 88 c N 2.942 121.641 118.600 0.165 0.000 2.376 88 c HA 0.860 5.429 4.570 -0.003 0.000 0.335 88 c C -0.643 173.367 174.090 -0.133 0.000 1.229 88 c CA -1.107 55.007 56.329 -0.359 0.000 1.867 88 c CB 0.703 42.605 42.510 -1.014 0.000 2.319 88 c HN 0.985 nan 8.230 nan 0.000 0.515 89 K N 2.855 123.126 120.400 -0.214 0.000 2.464 89 K HA 0.569 4.887 4.320 -0.003 0.000 0.253 89 K C -1.015 175.448 176.600 -0.228 0.000 0.933 89 K CA -0.172 55.920 56.287 -0.326 0.000 0.801 89 K CB 1.860 33.946 32.500 -0.689 0.000 1.271 89 K HN 0.949 nan 8.250 nan 0.000 0.430 90 Q N 0.952 120.646 119.800 -0.177 0.000 2.245 90 Q HA 0.370 4.709 4.340 -0.003 0.000 0.256 90 Q C -0.548 175.479 176.000 0.045 0.000 0.942 90 Q CA -0.511 55.255 55.803 -0.062 0.000 0.896 90 Q CB 1.884 30.594 28.738 -0.047 0.000 1.272 90 Q HN 0.530 nan 8.270 nan 0.000 0.442 91 S N 1.002 116.783 115.700 0.135 0.000 2.902 91 S HA 0.121 4.590 4.470 -0.003 0.000 0.250 91 S C 0.005 174.580 174.600 -0.042 0.000 1.046 91 S CA -0.546 57.687 58.200 0.055 0.000 1.069 91 S CB -0.369 63.011 63.200 0.301 0.000 0.967 91 S HN 0.714 nan 8.310 nan 0.000 0.530 92 Y N 1.955 122.201 120.300 -0.089 0.000 2.243 92 Y HA 0.396 4.946 4.550 -0.001 0.000 0.293 92 Y C 0.741 176.515 175.900 -0.210 0.000 1.124 92 Y CA 0.952 58.975 58.100 -0.128 0.000 1.159 92 Y CB 0.196 38.659 38.460 0.005 0.000 1.008 92 Y HN 0.449 nan 8.280 nan 0.000 0.527 93 S N 1.305 116.987 115.700 -0.030 0.000 2.721 93 S HA 0.507 4.976 4.470 -0.003 0.000 0.264 93 S C -1.149 173.331 174.600 -0.201 0.000 1.161 93 S CA -0.701 57.425 58.200 -0.123 0.000 1.113 93 S CB -0.450 62.783 63.200 0.055 0.000 1.079 93 S HN 0.430 nan 8.310 nan 0.000 0.479 97 T N 2.225 116.747 114.554 -0.053 0.000 3.395 97 T HA 0.511 4.859 4.350 -0.003 0.000 0.330 97 T C -1.287 173.310 174.700 -0.171 0.000 1.076 97 T CA -0.790 61.279 62.100 -0.052 0.000 1.070 97 T CB 0.727 69.592 68.868 -0.004 0.000 1.119 97 T HN 0.331 nan 8.240 nan 0.000 0.462 98 F N 1.358 121.298 119.950 -0.017 0.000 2.377 98 F HA 0.664 5.188 4.527 -0.004 0.000 0.328 98 F C 1.359 177.176 175.800 0.029 0.000 1.094 98 F CA -0.141 57.842 58.000 -0.029 0.000 1.093 98 F CB 1.056 39.991 39.000 -0.108 0.000 1.214 98 F HN 0.699 nan 8.300 nan 0.000 0.518 99 G N 0.080 109.049 108.800 0.280 0.000 2.502 99 G HA2 0.402 4.361 3.960 -0.003 0.000 0.305 99 G HA3 0.402 4.361 3.960 -0.003 0.000 0.305 99 G C 0.911 175.984 174.900 0.289 0.000 1.190 99 G CA -0.374 44.848 45.100 0.203 0.000 0.933 99 G HN 0.899 nan 8.290 nan 0.000 0.503 100 G N -1.089 107.829 108.800 0.197 0.000 2.498 100 G HA2 0.413 4.371 3.960 -0.003 0.000 0.219 100 G HA3 0.413 4.371 3.960 -0.003 0.000 0.219 100 G C 1.095 176.081 174.900 0.144 0.000 1.119 100 G CA 1.057 46.267 45.100 0.184 0.000 0.766 100 G HN 2.022 nan 8.290 nan 0.000 0.552 101 G N -1.939 106.913 108.800 0.087 0.000 2.716 101 G HA2 0.086 4.045 3.960 -0.003 0.000 0.686 101 G HA3 0.086 4.045 3.960 -0.003 0.000 0.686 101 G C -0.477 174.371 174.900 -0.086 0.000 1.337 101 G CA -0.271 44.706 45.100 -0.205 0.000 0.829 101 G HN 0.638 nan 8.290 nan 0.000 0.599 102 T N 2.393 116.940 114.554 -0.012 0.000 2.824 102 T HA 0.523 4.871 4.350 -0.003 0.000 0.282 102 T C 0.247 174.996 174.700 0.082 0.000 0.993 102 T CA -0.629 61.512 62.100 0.068 0.000 0.967 102 T CB 1.657 70.612 68.868 0.145 0.000 0.960 102 T HN 0.651 nan 8.240 nan 0.000 0.441 103 K N 3.315 123.750 120.400 0.058 0.000 2.258 103 K HA 0.349 4.667 4.320 -0.003 0.000 0.284 103 K C -0.858 175.815 176.600 0.122 0.000 1.051 103 K CA -0.714 55.619 56.287 0.076 0.000 0.923 103 K CB 0.586 33.113 32.500 0.044 0.000 1.046 103 K HN 0.329 nan 8.250 nan 0.000 0.474 104 L N 5.519 126.853 121.223 0.184 0.000 2.265 104 L HA 0.313 4.651 4.340 -0.003 0.000 0.289 104 L C -0.552 176.395 176.870 0.127 0.000 1.033 104 L CA 0.037 54.979 54.840 0.169 0.000 0.814 104 L CB 0.982 43.210 42.059 0.282 0.000 1.203 104 L HN 0.756 nan 8.230 nan 0.000 0.423 105 E N 5.182 125.440 120.200 0.097 0.000 2.221 105 E HA 0.443 4.791 4.350 -0.003 0.000 0.268 105 E C -0.770 175.879 176.600 0.082 0.000 0.933 105 E CA -1.019 55.440 56.400 0.099 0.000 0.809 105 E CB 2.888 32.664 29.700 0.127 0.000 1.190 105 E HN 0.370 nan 8.360 nan 0.000 0.406 106 I N 1.834 122.445 120.570 0.068 0.000 2.359 106 I HA 0.251 4.420 4.170 -0.003 0.000 0.294 106 I C 0.205 176.351 176.117 0.048 0.000 0.987 106 I CA -0.694 60.622 61.300 0.027 0.000 1.225 106 I CB 1.042 39.025 38.000 -0.028 0.000 1.366 106 I HN 0.300 nan 8.210 nan 0.000 0.466 107 K N 6.117 126.518 120.400 0.002 0.000 2.183 107 K HA 0.564 4.882 4.320 -0.003 0.000 0.274 107 K C -0.358 176.078 176.600 -0.275 0.000 1.009 107 K CA -0.499 55.768 56.287 -0.034 0.000 0.888 107 K CB 1.391 33.919 32.500 0.046 0.000 1.078 107 K HN 0.641 nan 8.250 nan 0.000 0.459 108 R N 1.407 121.472 120.500 -0.726 0.000 2.885 108 R HA 0.667 5.005 4.340 -0.003 0.000 0.260 108 R C -1.335 174.651 176.300 -0.523 0.000 1.107 108 R CA -1.036 54.715 56.100 -0.582 0.000 0.978 108 R CB 0.462 30.438 30.300 -0.540 0.000 1.227 108 R HN 0.424 nan 8.270 nan 0.000 0.473 109 A N 1.111 123.783 122.820 -0.247 0.000 2.488 109 A HA 0.227 4.545 4.320 -0.003 0.000 0.249 109 A C -0.687 176.904 177.584 0.011 0.000 1.083 109 A CA -0.197 51.791 52.037 -0.080 0.000 0.768 109 A CB -0.433 18.546 19.000 -0.036 0.000 1.017 109 A HN 0.662 nan 8.150 nan 0.000 0.496 110 D N 0.585 121.082 120.400 0.162 0.000 2.515 110 D HA 0.381 5.019 4.640 -0.003 0.000 0.232 110 D C 0.249 176.701 176.300 0.254 0.000 1.157 110 D CA 1.891 56.080 54.000 0.314 0.000 0.871 110 D CB 0.500 41.418 40.800 0.196 0.000 1.200 110 D HN 0.829 nan 8.370 nan 0.000 0.466 111 A N 0.680 123.723 122.820 0.373 0.000 2.488 111 A HA 0.695 5.013 4.320 -0.003 0.000 0.298 111 A C -0.738 177.104 177.584 0.429 0.000 1.044 111 A CA -0.622 51.605 52.037 0.316 0.000 0.693 111 A CB 1.484 20.645 19.000 0.269 0.000 1.272 111 A HN 0.569 nan 8.150 nan 0.000 0.402 112 A N 3.596 126.601 122.820 0.309 0.000 2.401 112 A HA 0.723 5.041 4.320 -0.003 0.000 0.259 112 A C -2.280 175.465 177.584 0.268 0.000 1.103 112 A CA -1.268 50.957 52.037 0.313 0.000 0.789 112 A CB -0.308 18.799 19.000 0.178 0.000 1.035 112 A HN 0.574 nan 8.150 nan 0.000 0.491 113 P HA 0.246 nan 4.420 nan 0.000 0.278 113 P C -0.544 176.826 177.300 0.117 0.000 1.238 113 P CA -0.059 63.149 63.100 0.180 0.000 0.794 113 P CB 0.845 32.499 31.700 -0.077 0.000 0.955 114 T N 2.035 116.672 114.554 0.139 0.000 2.762 114 T HA 0.287 4.635 4.350 -0.003 0.000 0.303 114 T C 0.340 175.103 174.700 0.105 0.000 0.977 114 T CA -0.341 61.822 62.100 0.105 0.000 0.961 114 T CB 0.014 68.947 68.868 0.109 0.000 0.944 114 T HN 0.089 nan 8.240 nan 0.000 0.481 115 V N 3.132 123.082 119.914 0.060 0.000 2.686 115 V HA 0.609 4.727 4.120 -0.003 0.000 0.295 115 V C 0.414 176.535 176.094 0.044 0.000 1.057 115 V CA -0.579 61.750 62.300 0.048 0.000 1.012 115 V CB 1.519 33.327 31.823 -0.025 0.000 1.006 115 V HN 0.878 nan 8.190 nan 0.000 0.477 116 S N 3.069 118.805 115.700 0.060 0.000 2.546 116 S HA 0.646 5.114 4.470 -0.003 0.000 0.272 116 S C -0.852 173.648 174.600 -0.168 0.000 1.140 116 S CA -0.384 57.777 58.200 -0.065 0.000 0.920 116 S CB 1.861 65.112 63.200 0.084 0.000 1.083 116 S HN 0.695 nan 8.310 nan 0.000 0.476 117 I N 2.726 123.087 120.570 -0.348 0.000 2.433 117 I HA 0.656 4.825 4.170 -0.003 0.000 0.292 117 I C -1.888 173.908 176.117 -0.535 0.000 1.001 117 I CA -0.709 60.470 61.300 -0.202 0.000 1.119 117 I CB 0.628 38.667 38.000 0.065 0.000 1.289 117 I HN 0.549 nan 8.210 nan 0.000 0.438 118 F N 8.582 128.433 119.950 -0.166 0.000 2.477 118 F HA 0.551 5.076 4.527 -0.003 0.000 0.335 118 F C -2.148 173.434 175.800 -0.364 0.000 1.130 118 F CA -2.071 55.752 58.000 -0.295 0.000 0.948 118 F CB 1.369 40.185 39.000 -0.307 0.000 1.154 118 F HN 0.295 nan 8.300 nan 0.000 0.439 119 P HA 0.220 nan 4.420 nan 0.000 0.274 119 P C -2.657 174.503 177.300 -0.234 0.000 1.237 119 P CA -1.582 61.207 63.100 -0.517 0.000 0.793 119 P CB 0.130 31.359 31.700 -0.785 0.000 0.977 120 P HA 0.007 nan 4.420 nan 0.000 0.266 120 P C 0.117 177.312 177.300 -0.175 0.000 1.193 120 P CA 0.352 63.283 63.100 -0.282 0.000 0.770 120 P CB 0.023 31.414 31.700 -0.515 0.000 0.836 121 S N 0.278 115.893 115.700 -0.142 0.000 2.601 121 S HA 0.143 4.611 4.470 -0.003 0.000 0.271 121 S C 1.339 175.891 174.600 -0.080 0.000 1.305 121 S CA -0.092 58.053 58.200 -0.092 0.000 1.022 121 S CB 0.535 63.687 63.200 -0.082 0.000 0.940 121 S HN 0.480 nan 8.310 nan 0.000 0.525 122 S N 1.248 116.920 115.700 -0.046 0.000 2.399 122 S HA -0.184 4.284 4.470 -0.003 0.000 0.231 122 S C 1.346 175.925 174.600 -0.036 0.000 1.022 122 S CA 1.205 59.388 58.200 -0.029 0.000 0.983 122 S CB -0.720 62.474 63.200 -0.010 0.000 0.803 122 S HN 0.796 nan 8.310 nan 0.000 0.480 123 E N 1.575 121.751 120.200 -0.041 0.000 2.058 123 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 123 E C 2.301 178.871 176.600 -0.049 0.000 0.997 123 E CA 1.401 57.777 56.400 -0.039 0.000 0.801 123 E CB -0.333 29.343 29.700 -0.040 0.000 0.746 123 E HN 0.604 nan 8.360 nan 0.000 0.450 124 Q N 0.110 119.868 119.800 -0.070 0.000 2.124 124 Q HA -0.144 4.194 4.340 -0.003 0.000 0.202 124 Q C 2.169 178.119 176.000 -0.083 0.000 0.977 124 Q CA 0.983 56.735 55.803 -0.084 0.000 0.850 124 Q CB -0.036 28.631 28.738 -0.118 0.000 0.901 124 Q HN 0.330 nan 8.270 nan 0.000 0.429 125 L N -0.065 121.107 121.223 -0.085 0.000 2.083 125 L HA -0.118 4.220 4.340 -0.003 0.000 0.209 125 L C 1.485 178.338 176.870 -0.029 0.000 1.083 125 L CA 0.990 55.793 54.840 -0.061 0.000 0.752 125 L CB -0.266 41.770 42.059 -0.038 0.000 0.899 125 L HN 0.072 nan 8.230 nan 0.000 0.433 126 T N -0.534 114.003 114.554 -0.027 0.000 3.953 126 T HA 0.056 4.404 4.350 -0.003 0.000 0.236 126 T C 0.929 175.617 174.700 -0.020 0.000 0.861 126 T CA 0.777 62.867 62.100 -0.017 0.000 0.909 126 T CB -0.447 68.412 68.868 -0.015 0.000 1.240 126 T HN 0.537 nan 8.240 nan 0.000 0.683 127 S N -1.294 114.392 115.700 -0.023 0.000 2.474 127 S HA 0.351 4.819 4.470 -0.003 0.000 0.223 127 S C 1.112 175.698 174.600 -0.023 0.000 0.880 127 S CA 0.052 58.238 58.200 -0.023 0.000 1.579 127 S CB -0.496 62.687 63.200 -0.029 0.000 1.264 127 S HN 0.918 nan 8.310 nan 0.000 0.616 128 G N 0.231 109.019 108.800 -0.021 0.000 2.204 128 G HA2 0.240 4.199 3.960 -0.003 0.000 0.244 128 G HA3 0.240 4.199 3.960 -0.003 0.000 0.244 128 G C 0.298 175.179 174.900 -0.033 0.000 1.062 128 G CA -0.042 45.048 45.100 -0.016 0.000 0.798 128 G HN 1.605 nan 8.290 nan 0.000 0.496 129 G N -1.161 107.603 108.800 -0.060 0.000 2.617 129 G HA2 0.873 4.831 3.960 -0.003 0.000 0.306 129 G HA3 0.873 4.831 3.960 -0.003 0.000 0.306 129 G C -0.412 174.387 174.900 -0.167 0.000 1.360 129 G CA 0.092 45.137 45.100 -0.093 0.000 0.983 129 G HN 1.688 nan 8.290 nan 0.000 0.496 130 A N 1.497 124.192 122.820 -0.208 0.000 2.483 130 A HA 0.737 5.055 4.320 -0.003 0.000 0.308 130 A C -0.213 177.162 177.584 -0.349 0.000 1.291 130 A CA -0.490 51.303 52.037 -0.405 0.000 0.774 130 A CB 1.183 19.919 19.000 -0.441 0.000 1.134 130 A HN 0.638 nan 8.150 nan 0.000 0.471 131 S N 1.422 116.924 115.700 -0.330 0.000 2.566 131 S HA 0.491 4.959 4.470 -0.003 0.000 0.324 131 S C -0.304 174.135 174.600 -0.268 0.000 1.081 131 S CA -0.351 57.690 58.200 -0.264 0.000 1.105 131 S CB 0.868 63.959 63.200 -0.181 0.000 0.981 131 S HN 0.626 nan 8.310 nan 0.000 0.464 132 V N 5.150 124.881 119.914 -0.305 0.000 2.350 132 V HA 0.482 4.601 4.120 -0.003 0.000 0.276 132 V C 0.326 176.392 176.094 -0.046 0.000 1.028 132 V CA -0.846 61.344 62.300 -0.185 0.000 0.860 132 V CB 0.787 32.470 31.823 -0.233 0.000 0.990 132 V HN 0.649 nan 8.190 nan 0.000 0.453 133 V N 2.095 122.056 119.914 0.079 0.000 2.612 133 V HA 0.741 4.860 4.120 -0.003 0.000 0.301 133 V C -0.201 176.030 176.094 0.228 0.000 1.046 133 V CA -0.566 61.802 62.300 0.113 0.000 0.946 133 V CB 1.488 33.206 31.823 -0.175 0.000 1.003 133 V HN 0.923 nan 8.190 nan 0.000 0.459 134 c N 5.687 124.421 118.600 0.223 0.000 2.396 134 c HA 0.771 5.339 4.570 -0.003 0.000 0.321 134 c C -0.951 173.271 174.090 0.221 0.000 1.233 134 c CA -0.458 55.943 56.329 0.120 0.000 1.440 134 c CB 0.679 43.155 42.510 -0.058 0.000 2.110 134 c HN 0.805 nan 8.230 nan 0.000 0.473 135 F N 6.552 126.597 119.950 0.160 0.000 2.347 135 F HA 0.502 5.027 4.527 -0.003 0.000 0.366 135 F C -0.136 175.708 175.800 0.073 0.000 1.107 135 F CA -1.128 56.951 58.000 0.130 0.000 1.058 135 F CB 1.116 40.248 39.000 0.221 0.000 1.236 135 F HN 0.306 nan 8.300 nan 0.000 0.456 136 L N 4.790 126.150 121.223 0.230 0.000 2.353 136 L HA 0.324 4.662 4.340 -0.003 0.000 0.269 136 L C 0.142 177.182 176.870 0.284 0.000 1.085 136 L CA -0.150 54.768 54.840 0.130 0.000 0.938 136 L CB -0.435 41.585 42.059 -0.065 0.000 1.312 136 L HN 0.305 nan 8.230 nan 0.000 0.429 137 N N 1.929 120.777 118.700 0.246 0.000 2.508 137 N HA 0.215 4.954 4.740 -0.003 0.000 0.285 137 N C -0.074 175.600 175.510 0.273 0.000 1.144 137 N CA -0.604 52.576 53.050 0.217 0.000 0.978 137 N CB 0.664 39.214 38.487 0.105 0.000 1.180 137 N HN 0.389 nan 8.380 nan 0.000 0.484 138 N N 0.032 118.827 118.700 0.160 0.000 2.652 138 N HA -0.232 4.507 4.740 -0.003 0.000 0.281 138 N C -1.232 174.406 175.510 0.213 0.000 1.084 138 N CA 0.606 53.715 53.050 0.099 0.000 0.775 138 N CB -1.348 37.184 38.487 0.076 0.000 0.923 138 N HN 0.445 nan 8.380 nan 0.000 0.558 139 F N -1.219 118.826 119.950 0.159 0.000 2.640 139 F HA 0.855 5.381 4.527 -0.003 0.000 0.324 139 F C -0.653 175.354 175.800 0.344 0.000 1.077 139 F CA -1.514 56.594 58.000 0.179 0.000 0.965 139 F CB 1.429 40.409 39.000 -0.033 0.000 1.351 139 F HN 0.050 nan 8.300 nan 0.000 0.487 140 Y N 1.644 122.242 120.300 0.496 0.000 2.474 140 Y HA 0.492 5.040 4.550 -0.003 0.000 0.326 140 Y C -2.943 173.304 175.900 0.580 0.000 1.160 140 Y CA -1.995 56.370 58.100 0.443 0.000 1.056 140 Y CB 2.370 40.987 38.460 0.262 0.000 1.330 140 Y HN 0.530 nan 8.280 nan 0.000 0.447 141 P HA 0.093 nan 4.420 nan 0.000 0.296 141 P C -0.161 177.018 177.300 -0.202 0.000 1.295 141 P CA 0.079 62.714 63.100 -0.775 0.000 0.754 141 P CB 1.182 32.549 31.700 -0.555 0.000 1.311 142 K N -0.602 119.458 120.400 -0.565 0.000 2.062 142 K HA -0.041 4.278 4.320 -0.003 0.000 0.205 142 K C 0.234 176.751 176.600 -0.138 0.000 1.051 142 K CA 0.712 56.613 56.287 -0.643 0.000 0.941 142 K CB -0.441 31.286 32.500 -1.288 0.000 0.719 142 K HN 0.395 nan 8.250 nan 0.000 0.440 143 D N 1.198 121.493 120.400 -0.175 0.000 2.548 143 D HA -0.010 4.628 4.640 -0.003 0.000 0.231 143 D C 0.193 176.554 176.300 0.103 0.000 1.142 143 D CA 0.998 54.959 54.000 -0.065 0.000 0.866 143 D CB 0.970 41.741 40.800 -0.049 0.000 1.190 143 D HN 0.256 nan 8.370 nan 0.000 0.469 144 I N 0.466 121.101 120.570 0.109 0.000 2.890 144 I HA 0.120 4.288 4.170 -0.003 0.000 0.301 144 I C -1.848 174.326 176.117 0.094 0.000 1.579 144 I CA -0.698 60.646 61.300 0.073 0.000 0.959 144 I CB 2.398 40.291 38.000 -0.178 0.000 1.368 144 I HN 0.308 nan 8.210 nan 0.000 0.536 145 N N 3.067 121.783 118.700 0.026 0.000 2.314 145 N HA 0.765 5.503 4.740 -0.003 0.000 0.294 145 N C -2.046 173.439 175.510 -0.042 0.000 1.029 145 N CA -0.362 52.700 53.050 0.021 0.000 0.845 145 N CB 2.084 40.579 38.487 0.013 0.000 1.321 145 N HN 0.313 nan 8.380 nan 0.000 0.481 146 V N 3.032 122.922 119.914 -0.041 0.000 2.524 146 V HA 0.540 4.658 4.120 -0.003 0.000 0.297 146 V C -0.744 175.291 176.094 -0.098 0.000 1.035 146 V CA -0.832 61.392 62.300 -0.127 0.000 0.867 146 V CB 1.360 33.086 31.823 -0.163 0.000 1.004 146 V HN 0.595 nan 8.190 nan 0.000 0.426 147 K N 2.653 122.963 120.400 -0.149 0.000 2.426 147 K HA 0.562 4.880 4.320 -0.003 0.000 0.251 147 K C -1.530 174.989 176.600 -0.134 0.000 0.941 147 K CA -0.454 55.803 56.287 -0.049 0.000 0.808 147 K CB 2.961 35.462 32.500 0.002 0.000 1.265 147 K HN 0.594 nan 8.250 nan 0.000 0.432 148 W N 1.054 122.361 121.300 0.012 0.000 2.512 148 W HA 0.431 5.089 4.660 -0.003 0.000 0.335 148 W C 0.255 176.772 176.519 -0.004 0.000 1.088 148 W CA -0.487 56.871 57.345 0.022 0.000 1.236 148 W CB 1.180 30.671 29.460 0.052 0.000 1.307 148 W HN 0.237 nan 8.180 nan 0.000 0.567 149 K N 3.162 123.698 120.400 0.227 0.000 2.646 149 K HA 0.359 4.678 4.320 -0.003 0.000 0.210 149 K C -0.895 175.700 176.600 -0.009 0.000 1.020 149 K CA -0.369 55.960 56.287 0.070 0.000 1.040 149 K CB 0.428 32.932 32.500 0.007 0.000 1.253 149 K HN 0.385 nan 8.250 nan 0.000 0.532 150 I N 3.819 124.343 120.570 -0.077 0.000 2.406 150 I HA -0.029 4.140 4.170 -0.003 0.000 0.293 150 I C -0.286 175.618 176.117 -0.354 0.000 1.101 150 I CA 0.204 61.303 61.300 -0.335 0.000 1.334 150 I CB 0.230 37.974 38.000 -0.427 0.000 1.421 150 I HN 0.621 nan 8.210 nan 0.000 0.513 151 D N 6.006 126.207 120.400 -0.333 0.000 2.956 151 D HA -0.169 4.469 4.640 -0.003 0.000 0.240 151 D C 1.197 177.408 176.300 -0.149 0.000 1.141 151 D CA 1.222 55.085 54.000 -0.227 0.000 0.820 151 D CB -0.839 39.831 40.800 -0.216 0.000 0.988 151 D HN 1.081 nan 8.370 nan 0.000 0.417 152 G N -0.373 108.359 108.800 -0.115 0.000 2.249 152 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.269 152 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.269 152 G C 0.562 175.423 174.900 -0.065 0.000 0.979 152 G CA 0.989 46.044 45.100 -0.075 0.000 0.644 152 G HN 0.664 nan 8.290 nan 0.000 0.546 153 S N 0.021 115.669 115.700 -0.087 0.000 2.541 153 S HA 0.501 4.970 4.470 -0.003 0.000 0.283 153 S C 0.090 174.664 174.600 -0.042 0.000 1.196 153 S CA -0.447 57.711 58.200 -0.069 0.000 1.062 153 S CB 1.563 64.704 63.200 -0.098 0.000 1.009 153 S HN 0.472 nan 8.310 nan 0.000 0.502 154 E N 1.779 121.972 120.200 -0.011 0.000 2.313 154 E HA 0.317 4.665 4.350 -0.003 0.000 0.276 154 E C -0.367 176.256 176.600 0.039 0.000 1.031 154 E CA -0.597 55.820 56.400 0.029 0.000 0.857 154 E CB 0.594 30.313 29.700 0.031 0.000 1.040 154 E HN 0.326 nan 8.360 nan 0.000 0.408 155 R N 2.441 122.996 120.500 0.092 0.000 2.437 155 R HA 0.134 4.472 4.340 -0.003 0.000 0.310 155 R C -0.212 176.157 176.300 0.115 0.000 0.955 155 R CA -0.101 56.047 56.100 0.080 0.000 0.851 155 R CB 0.878 31.220 30.300 0.069 0.000 1.161 155 R HN 0.668 nan 8.270 nan 0.000 0.446 156 Q N 1.700 121.545 119.800 0.075 0.000 2.164 156 Q HA 0.340 4.678 4.340 -0.003 0.000 0.226 156 Q C -0.446 175.587 176.000 0.054 0.000 0.813 156 Q CA -0.464 55.388 55.803 0.082 0.000 0.978 156 Q CB 0.634 29.412 28.738 0.068 0.000 1.149 156 Q HN 0.351 nan 8.270 nan 0.000 0.489 157 N N 1.271 119.991 118.700 0.032 0.000 2.421 157 N HA 0.317 5.055 4.740 -0.003 0.000 0.285 157 N C 0.191 175.695 175.510 -0.010 0.000 1.027 157 N CA 0.680 53.740 53.050 0.016 0.000 0.918 157 N CB 1.639 40.136 38.487 0.016 0.000 1.152 157 N HN 0.427 nan 8.380 nan 0.000 0.485 158 G N 0.368 109.160 108.800 -0.014 0.000 2.171 158 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.238 158 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.238 158 G C -0.367 174.484 174.900 -0.081 0.000 1.039 158 G CA 0.336 45.410 45.100 -0.044 0.000 0.759 158 G HN 0.558 nan 8.290 nan 0.000 0.501 159 V N -0.029 119.863 119.914 -0.038 0.000 2.656 159 V HA 0.894 5.012 4.120 -0.003 0.000 0.307 159 V C -0.399 175.717 176.094 0.036 0.000 1.051 159 V CA -1.070 61.216 62.300 -0.023 0.000 0.893 159 V CB 1.882 33.735 31.823 0.051 0.000 0.999 159 V HN 0.419 nan 8.190 nan 0.000 0.426 160 L N 5.762 127.010 121.223 0.041 0.000 2.401 160 L HA 0.635 4.974 4.340 -0.003 0.000 0.266 160 L C -0.478 176.414 176.870 0.037 0.000 0.991 160 L CA -0.506 54.361 54.840 0.044 0.000 0.818 160 L CB 2.500 44.575 42.059 0.027 0.000 1.321 160 L HN 0.719 nan 8.230 nan 0.000 0.413 161 N N 0.560 119.261 118.700 0.001 0.000 2.384 161 N HA 0.642 5.380 4.740 -0.003 0.000 0.301 161 N C -1.254 174.182 175.510 -0.123 0.000 1.133 161 N CA -0.646 52.322 53.050 -0.135 0.000 0.853 161 N CB 2.156 40.451 38.487 -0.321 0.000 1.241 161 N HN 0.339 nan 8.380 nan 0.000 0.502 162 S N 0.853 116.422 115.700 -0.219 0.000 2.720 162 S HA 0.330 4.798 4.470 -0.003 0.000 0.278 162 S C -1.711 172.834 174.600 -0.092 0.000 1.172 162 S CA -0.665 57.502 58.200 -0.054 0.000 1.019 162 S CB 0.499 63.708 63.200 0.016 0.000 1.049 162 S HN 0.460 nan 8.310 nan 0.000 0.483 163 W N 3.901 125.254 121.300 0.090 0.000 2.417 163 W HA 0.332 4.990 4.660 -0.003 0.000 0.317 163 W C 1.025 177.593 176.519 0.081 0.000 1.121 163 W CA -0.560 56.844 57.345 0.099 0.000 1.208 163 W CB 1.708 31.216 29.460 0.081 0.000 1.253 163 W HN 0.763 nan 8.180 nan 0.000 0.533 164 T N -0.797 113.929 114.554 0.286 0.000 2.770 164 T HA 0.166 4.514 4.350 -0.003 0.000 0.281 164 T C 0.124 174.944 174.700 0.200 0.000 0.981 164 T CA -0.615 61.585 62.100 0.167 0.000 0.955 164 T CB 1.181 70.092 68.868 0.072 0.000 1.060 164 T HN 0.182 nan 8.240 nan 0.000 0.531 165 D N 0.353 120.816 120.400 0.104 0.000 2.358 165 D HA 0.168 4.806 4.640 -0.003 0.000 0.244 165 D C 0.260 176.545 176.300 -0.025 0.000 1.163 165 D CA -0.237 53.810 54.000 0.079 0.000 0.945 165 D CB 0.707 41.527 40.800 0.033 0.000 1.152 165 D HN 0.647 nan 8.370 nan 0.000 0.451 166 Q N 0.557 120.274 119.800 -0.138 0.000 2.392 166 Q HA 0.014 4.353 4.340 -0.003 0.000 0.262 166 Q C -0.725 175.125 176.000 -0.250 0.000 1.003 166 Q CA -0.061 55.460 55.803 -0.469 0.000 0.888 166 Q CB 0.648 29.099 28.738 -0.478 0.000 1.260 166 Q HN 0.277 nan 8.270 nan 0.000 0.435 167 D N 0.272 120.515 120.400 -0.263 0.000 2.382 167 D HA 0.050 4.689 4.640 -0.003 0.000 0.245 167 D C 0.063 176.297 176.300 -0.110 0.000 1.120 167 D CA 0.199 54.110 54.000 -0.147 0.000 0.890 167 D CB 0.924 41.647 40.800 -0.129 0.000 1.201 167 D HN 0.486 nan 8.370 nan 0.000 0.433 168 S N 1.879 117.539 115.700 -0.068 0.000 2.603 168 S HA 0.015 4.483 4.470 -0.003 0.000 0.220 168 S C 1.048 175.626 174.600 -0.036 0.000 0.967 168 S CA 0.259 58.434 58.200 -0.041 0.000 0.920 168 S CB 0.153 63.339 63.200 -0.022 0.000 0.773 168 S HN 0.425 nan 8.310 nan 0.000 0.529 169 K N 1.351 121.723 120.400 -0.046 0.000 2.313 169 K HA 0.083 4.402 4.320 -0.003 0.000 0.215 169 K C 0.976 177.547 176.600 -0.048 0.000 1.109 169 K CA 0.989 57.253 56.287 -0.038 0.000 0.895 169 K CB -0.375 32.107 32.500 -0.030 0.000 1.234 169 K HN 0.295 nan 8.250 nan 0.000 0.463 170 D N 0.335 120.701 120.400 -0.057 0.000 2.350 170 D HA 0.046 4.685 4.640 -0.003 0.000 0.213 170 D C 0.160 176.404 176.300 -0.093 0.000 1.031 170 D CA 0.199 54.163 54.000 -0.061 0.000 0.861 170 D CB 0.411 41.187 40.800 -0.041 0.000 0.926 170 D HN -0.009 nan 8.370 nan 0.000 0.520 171 S N -1.170 114.459 115.700 -0.118 0.000 3.270 171 S HA -0.213 4.255 4.470 -0.003 0.000 0.293 171 S C 0.682 175.150 174.600 -0.221 0.000 1.278 171 S CA 1.103 59.203 58.200 -0.168 0.000 1.038 171 S CB -2.557 60.553 63.200 -0.149 0.000 1.218 171 S HN 0.836 nan 8.310 nan 0.000 0.659 172 T N -1.169 113.274 114.554 -0.183 0.000 2.770 172 T HA 0.681 5.029 4.350 -0.003 0.000 0.281 172 T C -0.019 174.443 174.700 -0.397 0.000 0.981 172 T CA -0.407 61.600 62.100 -0.154 0.000 0.955 172 T CB 0.672 69.512 68.868 -0.046 0.000 1.060 172 T HN 0.199 nan 8.240 nan 0.000 0.531 173 Y N -1.168 118.921 120.300 -0.351 0.000 2.621 173 Y HA 0.674 5.222 4.550 -0.003 0.000 0.334 173 Y C 0.498 176.037 175.900 -0.601 0.000 1.074 173 Y CA -0.859 56.940 58.100 -0.502 0.000 1.149 173 Y CB 2.552 40.577 38.460 -0.725 0.000 1.302 173 Y HN 0.773 nan 8.280 nan 0.000 0.501 174 S N 1.818 117.473 115.700 -0.075 0.000 2.556 174 S HA 0.707 5.175 4.470 -0.003 0.000 0.271 174 S C -1.595 173.145 174.600 0.234 0.000 1.135 174 S CA -0.861 57.403 58.200 0.106 0.000 0.858 174 S CB 1.938 65.150 63.200 0.020 0.000 1.114 174 S HN 0.604 nan 8.310 nan 0.000 0.468 175 M N 2.745 122.476 119.600 0.218 0.000 2.365 175 M HA 0.453 4.931 4.480 -0.003 0.000 0.288 175 M C -1.692 174.580 176.300 -0.046 0.000 1.152 175 M CA -0.374 54.865 55.300 -0.100 0.000 0.948 175 M CB 1.919 34.186 32.600 -0.555 0.000 1.729 175 M HN 0.742 nan 8.290 nan 0.000 0.487 176 S N 2.532 118.203 115.700 -0.049 0.000 2.472 176 S HA 0.711 5.179 4.470 -0.003 0.000 0.303 176 S C -0.849 173.777 174.600 0.043 0.000 1.099 176 S CA -0.562 57.739 58.200 0.168 0.000 1.077 176 S CB 1.921 65.325 63.200 0.339 0.000 1.031 176 S HN 0.671 nan 8.310 nan 0.000 0.487 177 S N 2.180 117.960 115.700 0.133 0.000 2.596 177 S HA 0.675 5.143 4.470 -0.003 0.000 0.318 177 S C -0.420 174.416 174.600 0.393 0.000 1.097 177 S CA -0.537 57.779 58.200 0.193 0.000 1.080 177 S CB 0.657 63.953 63.200 0.160 0.000 0.991 177 S HN 1.066 nan 8.310 nan 0.000 0.471 178 T N 2.897 117.594 114.554 0.239 0.000 2.829 178 T HA 0.682 5.031 4.350 -0.003 0.000 0.280 178 T C -0.772 173.851 174.700 -0.128 0.000 0.999 178 T CA -0.818 61.339 62.100 0.094 0.000 0.983 178 T CB 1.284 70.159 68.868 0.011 0.000 0.968 178 T HN 0.429 nan 8.240 nan 0.000 0.446 179 L N 3.312 124.247 121.223 -0.481 0.000 2.294 179 L HA 0.598 4.937 4.340 -0.003 0.000 0.283 179 L C -0.418 176.210 176.870 -0.403 0.000 1.015 179 L CA -0.040 54.400 54.840 -0.667 0.000 0.831 179 L CB 1.507 42.739 42.059 -1.378 0.000 1.217 179 L HN 0.911 nan 8.230 nan 0.000 0.420 180 T N 6.615 121.022 114.554 -0.246 0.000 2.756 180 T HA 0.637 4.985 4.350 -0.003 0.000 0.290 180 T C -0.241 174.387 174.700 -0.119 0.000 0.985 180 T CA -0.295 61.700 62.100 -0.174 0.000 0.955 180 T CB 0.512 69.309 68.868 -0.119 0.000 0.930 180 T HN 0.422 nan 8.240 nan 0.000 0.451 181 L N 2.195 123.357 121.223 -0.102 0.000 2.333 181 L HA 0.620 4.958 4.340 -0.003 0.000 0.263 181 L C 0.750 177.615 176.870 -0.009 0.000 1.014 181 L CA -1.392 53.440 54.840 -0.015 0.000 0.820 181 L CB 1.880 43.986 42.059 0.079 0.000 1.352 181 L HN 0.562 nan 8.230 nan 0.000 0.421 182 T N -2.435 112.136 114.554 0.028 0.000 2.898 182 T HA 0.046 4.394 4.350 -0.003 0.000 0.301 182 T C 0.944 175.680 174.700 0.061 0.000 1.049 182 T CA -0.667 61.447 62.100 0.023 0.000 1.095 182 T CB 1.256 70.141 68.868 0.027 0.000 0.976 182 T HN 0.701 nan 8.240 nan 0.000 0.539 183 K N 0.864 121.286 120.400 0.036 0.000 2.228 183 K HA -0.260 4.059 4.320 -0.003 0.000 0.205 183 K C 1.059 177.744 176.600 0.142 0.000 1.045 183 K CA 1.813 58.146 56.287 0.077 0.000 0.931 183 K CB -0.180 32.342 32.500 0.037 0.000 0.727 183 K HN 0.654 nan 8.250 nan 0.000 0.458 184 D N 0.654 121.109 120.400 0.092 0.000 2.121 184 D HA -0.145 4.494 4.640 -0.003 0.000 0.209 184 D C 1.724 178.074 176.300 0.084 0.000 0.981 184 D CA 1.075 55.117 54.000 0.070 0.000 0.875 184 D CB -0.253 40.569 40.800 0.037 0.000 1.016 184 D HN 0.234 nan 8.370 nan 0.000 0.452 185 E N -0.075 120.179 120.200 0.089 0.000 2.301 185 E HA -0.247 4.101 4.350 -0.003 0.000 0.202 185 E C 1.925 178.648 176.600 0.204 0.000 1.017 185 E CA 1.118 57.584 56.400 0.111 0.000 0.831 185 E CB -0.558 29.209 29.700 0.111 0.000 0.742 185 E HN 0.507 nan 8.360 nan 0.000 0.491 186 Y N 0.270 120.628 120.300 0.096 0.000 2.314 186 Y HA 0.067 4.616 4.550 -0.003 0.000 0.294 186 Y C 1.688 177.707 175.900 0.199 0.000 1.119 186 Y CA 1.496 59.694 58.100 0.162 0.000 1.179 186 Y CB 0.160 38.640 38.460 0.033 0.000 1.025 186 Y HN 0.059 nan 8.280 nan 0.000 0.541 187 E N 0.079 120.261 120.200 -0.031 0.000 2.285 187 E HA -0.088 4.260 4.350 -0.003 0.000 0.194 187 E C 1.861 178.359 176.600 -0.170 0.000 0.997 187 E CA 0.269 56.584 56.400 -0.141 0.000 0.845 187 E CB -0.052 29.643 29.700 -0.008 0.000 0.782 187 E HN 0.374 nan 8.360 nan 0.000 0.491 188 R N 0.349 120.726 120.500 -0.205 0.000 2.357 188 R HA -0.022 4.316 4.340 -0.003 0.000 0.202 188 R C 0.174 176.066 176.300 -0.679 0.000 1.047 188 R CA 0.588 56.449 56.100 -0.399 0.000 1.034 188 R CB 0.033 30.063 30.300 -0.450 0.000 0.875 188 R HN 0.195 nan 8.270 nan 0.000 0.473 189 H N -2.907 116.074 119.070 -0.147 0.000 2.941 189 H HA 0.187 4.741 4.556 -0.003 0.000 0.344 189 H C 0.069 175.223 175.328 -0.289 0.000 1.235 189 H CA -0.786 55.117 56.048 -0.241 0.000 1.149 189 H CB 1.490 31.043 29.762 -0.348 0.000 1.885 189 H HN -0.153 nan 8.280 nan 0.000 0.558 190 N N -0.322 118.258 118.700 -0.201 0.000 2.324 190 N HA -0.065 4.673 4.740 -0.003 0.000 0.235 190 N C -0.109 175.211 175.510 -0.316 0.000 1.162 190 N CA 0.288 53.220 53.050 -0.197 0.000 0.834 190 N CB 0.976 39.397 38.487 -0.111 0.000 1.354 190 N HN 0.380 nan 8.380 nan 0.000 0.471 191 S N 0.282 115.722 115.700 -0.433 0.000 2.452 191 S HA 0.430 4.898 4.470 -0.003 0.000 0.284 191 S C -1.390 172.794 174.600 -0.695 0.000 1.171 191 S CA -0.351 57.589 58.200 -0.432 0.000 1.064 191 S CB -0.011 63.026 63.200 -0.272 0.000 0.967 191 S HN 0.171 nan 8.310 nan 0.000 0.484 192 Y N 2.926 122.980 120.300 -0.409 0.000 2.327 192 Y HA 0.397 4.945 4.550 -0.003 0.000 0.325 192 Y C 0.596 176.412 175.900 -0.139 0.000 0.999 192 Y CA -0.691 57.224 58.100 -0.308 0.000 1.195 192 Y CB 2.049 40.162 38.460 -0.579 0.000 1.132 192 Y HN 0.764 nan 8.280 nan 0.000 0.455 193 T N -0.012 114.656 114.554 0.191 0.000 2.908 193 T HA 0.551 4.899 4.350 -0.003 0.000 0.290 193 T C -1.167 173.544 174.700 0.018 0.000 1.034 193 T CA -0.778 61.383 62.100 0.101 0.000 1.010 193 T CB 1.632 70.499 68.868 -0.002 0.000 1.068 193 T HN 0.677 nan 8.240 nan 0.000 0.481 194 c N 2.948 121.393 118.600 -0.258 0.000 2.316 194 c HA 0.656 5.224 4.570 -0.003 0.000 0.324 194 c C -0.236 173.622 174.090 -0.386 0.000 1.226 194 c CA -0.392 55.520 56.329 -0.695 0.000 1.450 194 c CB -0.434 41.525 42.510 -0.918 0.000 2.123 194 c HN 1.096 nan 8.230 nan 0.000 0.454 195 E N 3.491 123.489 120.200 -0.336 0.000 2.109 195 E HA 0.632 4.980 4.350 -0.003 0.000 0.278 195 E C -0.424 176.061 176.600 -0.191 0.000 0.954 195 E CA -0.016 56.266 56.400 -0.197 0.000 0.779 195 E CB 1.241 30.867 29.700 -0.123 0.000 1.093 195 E HN 0.865 nan 8.360 nan 0.000 0.401 196 A N 3.679 126.406 122.820 -0.156 0.000 2.273 196 A HA 0.472 4.790 4.320 -0.003 0.000 0.315 196 A C -0.614 176.921 177.584 -0.083 0.000 1.256 196 A CA -0.673 51.279 52.037 -0.141 0.000 0.851 196 A CB 1.079 19.980 19.000 -0.164 0.000 1.172 196 A HN 0.544 nan 8.150 nan 0.000 0.508 197 T N 2.801 117.321 114.554 -0.057 0.000 2.963 197 T HA 0.339 4.688 4.350 -0.003 0.000 0.343 197 T C -0.480 174.243 174.700 0.038 0.000 1.146 197 T CA -0.133 61.959 62.100 -0.012 0.000 1.016 197 T CB -0.146 68.714 68.868 -0.013 0.000 1.046 197 T HN 0.722 nan 8.240 nan 0.000 0.496 198 H N 2.186 121.205 119.070 -0.086 0.000 2.496 198 H HA 0.346 4.901 4.556 -0.003 0.000 0.342 198 H C 1.317 176.629 175.328 -0.027 0.000 1.170 198 H CA -1.194 54.806 56.048 -0.080 0.000 1.274 198 H CB 1.438 31.136 29.762 -0.106 0.000 1.538 198 H HN 0.484 nan 8.280 nan 0.000 0.542 199 K N 1.509 121.694 120.400 -0.357 0.000 2.281 199 K HA -0.187 4.131 4.320 -0.003 0.000 0.203 199 K C 1.623 178.017 176.600 -0.342 0.000 1.046 199 K CA 1.751 57.850 56.287 -0.313 0.000 0.938 199 K CB -0.197 32.143 32.500 -0.267 0.000 0.737 199 K HN 0.546 nan 8.250 nan 0.000 0.458 200 T N -0.547 113.663 114.554 -0.574 0.000 2.685 200 T HA -0.141 4.208 4.350 -0.003 0.000 0.268 200 T C 0.662 175.316 174.700 -0.077 0.000 1.034 200 T CA 1.649 63.615 62.100 -0.223 0.000 1.149 200 T CB -0.147 68.713 68.868 -0.013 0.000 0.860 200 T HN 0.376 nan 8.240 nan 0.000 0.449 201 S N -2.232 113.435 115.700 -0.055 0.000 2.651 201 S HA 0.514 4.983 4.470 -0.003 0.000 0.279 201 S C 0.669 175.255 174.600 -0.022 0.000 1.148 201 S CA -0.170 58.017 58.200 -0.022 0.000 0.837 201 S CB 1.625 64.827 63.200 0.003 0.000 1.138 201 S HN 0.140 nan 8.310 nan 0.000 0.478 202 T N 1.130 115.674 114.554 -0.015 0.000 3.044 202 T HA 0.218 4.567 4.350 -0.003 0.000 0.255 202 T C 0.195 174.889 174.700 -0.011 0.000 1.073 202 T CA 0.514 62.606 62.100 -0.014 0.000 1.125 202 T CB -0.194 68.667 68.868 -0.012 0.000 0.908 202 T HN 0.546 nan 8.240 nan 0.000 0.480 203 S N 3.688 119.384 115.700 -0.008 0.000 2.439 203 S HA 0.434 4.902 4.470 -0.003 0.000 0.282 203 S C -2.477 172.117 174.600 -0.009 0.000 1.170 203 S CA -1.162 57.033 58.200 -0.008 0.000 1.054 203 S CB 1.052 64.248 63.200 -0.006 0.000 0.956 203 S HN 0.301 nan 8.310 nan 0.000 0.490 204 P HA 0.119 nan 4.420 nan 0.000 0.268 204 P C -0.537 176.747 177.300 -0.027 0.000 1.208 204 P CA -0.227 62.859 63.100 -0.024 0.000 0.777 204 P CB 0.328 32.008 31.700 -0.034 0.000 0.875 205 I N 1.995 122.542 120.570 -0.037 0.000 2.291 205 I HA 0.189 4.357 4.170 -0.003 0.000 0.290 205 I C 0.104 176.183 176.117 -0.062 0.000 1.050 205 I CA -0.580 60.697 61.300 -0.038 0.000 1.245 205 I CB 0.944 38.923 38.000 -0.034 0.000 1.405 205 I HN 0.064 nan 8.210 nan 0.000 0.478 206 V N 8.238 128.121 119.914 -0.051 0.000 2.347 206 V HA 0.405 4.523 4.120 -0.003 0.000 0.280 206 V C -0.374 175.692 176.094 -0.047 0.000 1.021 206 V CA -0.340 61.924 62.300 -0.061 0.000 0.847 206 V CB 1.197 32.992 31.823 -0.047 0.000 0.990 206 V HN 0.513 nan 8.190 nan 0.000 0.444 207 K N 4.909 125.273 120.400 -0.061 0.000 2.483 207 K HA 0.641 4.960 4.320 -0.003 0.000 0.256 207 K C -0.528 176.084 176.600 0.019 0.000 0.961 207 K CA -0.202 56.067 56.287 -0.029 0.000 0.873 207 K CB 1.835 34.303 32.500 -0.053 0.000 1.107 207 K HN 0.862 nan 8.250 nan 0.000 0.432 208 S N 1.694 117.438 115.700 0.073 0.000 2.806 208 S HA 0.870 5.339 4.470 -0.003 0.000 0.306 208 S C -0.686 174.074 174.600 0.268 0.000 1.167 208 S CA -0.956 57.331 58.200 0.144 0.000 0.847 208 S CB 1.321 64.537 63.200 0.027 0.000 1.216 208 S HN 0.462 nan 8.310 nan 0.000 0.532 209 F N -1.547 118.460 119.950 0.095 0.000 2.703 209 F HA 0.607 5.132 4.527 -0.003 0.000 0.308 209 F C -1.793 174.082 175.800 0.125 0.000 1.126 209 F CA -1.082 56.971 58.000 0.088 0.000 0.959 209 F CB 0.903 39.954 39.000 0.086 0.000 1.297 209 F HN 0.518 nan 8.300 nan 0.000 0.441 210 N N 1.974 120.751 118.700 0.128 0.000 2.443 210 N HA 0.278 5.016 4.740 -0.003 0.000 0.295 210 N C -0.749 174.884 175.510 0.205 0.000 1.076 210 N CA -0.914 52.152 53.050 0.027 0.000 0.919 210 N CB 1.641 40.144 38.487 0.028 0.000 1.176 210 N HN 0.532 nan 8.380 nan 0.000 0.487 211 R N 1.345 121.930 120.500 0.141 0.000 2.955 211 R HA -0.165 4.174 4.340 -0.003 0.000 0.334 211 R C 0.938 177.369 176.300 0.219 0.000 0.778 211 R CA 0.949 57.188 56.100 0.230 0.000 1.110 211 R CB -1.573 28.763 30.300 0.061 0.000 0.889 211 R HN 0.930 nan 8.270 nan 0.000 0.396 212 N N 0.810 119.685 118.700 0.292 0.000 2.654 212 N HA -0.353 4.386 4.740 -0.003 0.000 0.248 212 N C 1.376 176.964 175.510 0.130 0.000 1.116 212 N CA 2.223 55.384 53.050 0.185 0.000 0.730 212 N CB -1.709 36.865 38.487 0.144 0.000 1.040 212 N HN 0.824 nan 8.380 nan 0.000 0.548 213 E N -1.948 118.336 120.200 0.141 0.000 2.068 213 E HA 0.019 4.367 4.350 -0.003 0.000 0.207 213 E C 3.370 180.013 176.600 0.073 0.000 1.032 213 E CA 3.674 60.129 56.400 0.093 0.000 0.839 213 E CB -1.805 nan 29.700 nan 0.000 0.758 213 E HN 2.508 nan 8.360 nan 0.000 0.457 214 C N -0.836 118.510 119.300 0.078 0.000 5.879 214 C HA 0.022 4.480 4.460 -0.003 0.000 0.328 214 C C 1.757 176.770 174.990 0.039 0.000 2.431 214 C CA 4.533 63.582 59.018 0.052 0.000 2.197 214 C CB -1.451 nan 27.740 nan 0.000 3.234 214 C HN 2.129 nan 8.230 nan 0.000 0.260 215 E N 0.000 120.221 120.200 0.035 0.000 2.725 215 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 215 E CA 0.000 nan 56.400 nan 0.000 0.976 215 E CB 0.000 nan 29.700 nan 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440