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 1epf_1_D DATA FIRST_RESID -1 DATA SEQUENCE RVLQVDIVPS QGEISVGESK FFLcQVAGDA KDKDISWFSP NGEKLSPNQQ DATA SEQUENCE RISVVWNDDD SSTLTIYNAN IDDAGIYKcV VTAEDGTQSE ATVNVKIFQK DATA SEQUENCE LMFKNAPTPQ EFKEGEDAVI VcDVVSSLPP TIIWKHKGRD VILKKDVRFI DATA SEQUENCE VLSNNYLQIR GIKKTDEGTY RcEGRILARG EINFKDIQVI V 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.298 176.300 -0.003 0.000 0.893 -1 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 -1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 0 V N 3.744 123.656 119.914 -0.004 0.000 2.716 0 V HA 0.603 4.723 4.120 0.000 0.000 0.304 0 V C -0.528 175.563 176.094 -0.005 0.000 1.053 0 V CA -0.810 61.486 62.300 -0.006 0.000 0.984 0 V CB 1.511 33.330 31.823 -0.007 0.000 1.021 0 V HN 0.663 nan 8.190 nan 0.000 0.467 1 L N 5.515 126.733 121.223 -0.007 0.000 2.262 1 L HA 0.461 4.801 4.340 0.000 0.000 0.288 1 L C 0.202 177.065 176.870 -0.012 0.000 1.035 1 L CA -0.030 54.805 54.840 -0.007 0.000 0.820 1 L CB 1.318 43.372 42.059 -0.008 0.000 1.204 1 L HN 0.701 nan 8.230 nan 0.000 0.424 2 Q N 3.336 123.130 119.800 -0.009 0.000 2.293 2 Q HA 0.341 4.681 4.340 0.000 0.000 0.263 2 Q C -1.340 174.651 176.000 -0.015 0.000 1.002 2 Q CA -0.360 55.436 55.803 -0.011 0.000 0.910 2 Q CB 1.171 29.906 28.738 -0.006 0.000 1.185 2 Q HN 0.424 nan 8.270 nan 0.000 0.401 3 V N 5.065 124.965 119.914 -0.022 0.000 2.444 3 V HA 0.400 4.520 4.120 0.000 0.000 0.294 3 V C -0.618 175.461 176.094 -0.024 0.000 1.022 3 V CA -0.779 61.501 62.300 -0.033 0.000 0.850 3 V CB 1.844 33.633 31.823 -0.058 0.000 0.992 3 V HN 0.816 nan 8.190 nan 0.000 0.426 4 D N 4.305 124.699 120.400 -0.011 0.000 2.481 4 D HA 0.608 5.248 4.640 0.000 0.000 0.244 4 D C -0.775 175.547 176.300 0.037 0.000 1.057 4 D CA -0.280 53.728 54.000 0.012 0.000 0.848 4 D CB 3.214 44.026 40.800 0.021 0.000 1.388 4 D HN 0.326 nan 8.370 nan 0.000 0.475 5 I N 1.465 122.079 120.570 0.072 0.000 2.406 5 I HA 0.277 4.447 4.170 0.000 0.000 0.290 5 I C -0.559 175.660 176.117 0.171 0.000 0.999 5 I CA -0.854 60.542 61.300 0.159 0.000 1.124 5 I CB 2.029 40.153 38.000 0.207 0.000 1.289 5 I HN -0.078 nan 8.210 nan 0.000 0.441 6 V N 8.045 128.070 119.914 0.186 0.000 2.444 6 V HA 0.392 4.512 4.120 0.000 0.000 0.294 6 V C -2.118 174.029 176.094 0.089 0.000 1.022 6 V CA -1.729 60.645 62.300 0.123 0.000 0.850 6 V CB 1.789 33.660 31.823 0.079 0.000 0.992 6 V HN 0.570 nan 8.190 nan 0.000 0.426 7 P HA 0.144 nan 4.420 nan 0.000 0.272 7 P C 0.601 178.008 177.300 0.179 0.000 1.223 7 P CA -0.036 63.093 63.100 0.049 0.000 0.784 7 P CB 1.013 32.681 31.700 -0.054 0.000 0.923 8 S N 0.194 115.960 115.700 0.110 0.000 2.507 8 S HA -0.087 4.383 4.470 0.000 0.000 0.235 8 S C 0.951 175.614 174.600 0.106 0.000 0.988 8 S CA 0.761 59.023 58.200 0.103 0.000 0.944 8 S CB -0.368 62.867 63.200 0.058 0.000 0.762 8 S HN 0.641 nan 8.310 nan 0.000 0.526 9 Q N -1.202 118.681 119.800 0.138 0.000 2.756 9 Q HA 0.627 4.967 4.340 0.000 0.000 0.295 9 Q C -0.844 175.280 176.000 0.207 0.000 0.903 9 Q CA -0.944 54.932 55.803 0.123 0.000 0.768 9 Q CB 0.988 29.763 28.738 0.061 0.000 1.472 9 Q HN 0.113 nan 8.270 nan 0.000 0.416 10 G N -0.127 108.791 108.800 0.197 0.000 2.673 10 G HA2 0.511 4.471 3.960 0.000 0.000 0.292 10 G HA3 0.511 4.471 3.960 0.000 0.000 0.292 10 G C -1.980 173.001 174.900 0.136 0.000 1.450 10 G CA -0.542 44.686 45.100 0.215 0.000 0.837 10 G HN 0.669 nan 8.290 nan 0.000 0.505 11 E N 0.290 120.540 120.200 0.084 0.000 2.246 11 E HA 0.594 4.944 4.350 0.000 0.000 0.266 11 E C -0.967 175.676 176.600 0.072 0.000 0.880 11 E CA -0.739 55.704 56.400 0.071 0.000 0.762 11 E CB 1.674 31.386 29.700 0.020 0.000 1.180 11 E HN 0.421 nan 8.360 nan 0.000 0.416 12 I N 2.820 123.450 120.570 0.100 0.000 2.406 12 I HA 0.276 4.446 4.170 0.000 0.000 0.290 12 I C 0.084 176.279 176.117 0.130 0.000 0.999 12 I CA -0.890 60.462 61.300 0.086 0.000 1.124 12 I CB 2.006 40.046 38.000 0.067 0.000 1.289 12 I HN 0.397 nan 8.210 nan 0.000 0.441 13 S N 4.052 119.836 115.700 0.141 0.000 2.576 13 S HA 0.180 4.650 4.470 0.000 0.000 0.276 13 S C 0.222 174.866 174.600 0.072 0.000 1.339 13 S CA -0.647 57.654 58.200 0.167 0.000 1.039 13 S CB 1.102 64.409 63.200 0.177 0.000 0.902 13 S HN 0.335 nan 8.310 nan 0.000 0.516 14 V N 3.180 123.104 119.914 0.017 0.000 2.644 14 V HA 0.233 4.353 4.120 0.000 0.000 0.305 14 V C 1.594 177.695 176.094 0.012 0.000 1.053 14 V CA 1.594 63.894 62.300 0.001 0.000 1.186 14 V CB -0.232 31.564 31.823 -0.046 0.000 0.895 14 V HN 1.275 nan 8.190 nan 0.000 0.490 15 G N 3.263 112.079 108.800 0.026 0.000 2.199 15 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 15 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 15 G C 0.161 175.091 174.900 0.049 0.000 0.982 15 G CA 0.393 45.513 45.100 0.033 0.000 0.632 15 G HN 0.670 nan 8.290 nan 0.000 0.529 16 E N -0.117 120.113 120.200 0.051 0.000 2.700 16 E HA 0.707 5.057 4.350 0.000 0.000 0.253 16 E C -0.290 176.346 176.600 0.060 0.000 1.175 16 E CA -0.235 56.198 56.400 0.056 0.000 1.010 16 E CB 1.136 30.864 29.700 0.046 0.000 1.284 16 E HN 0.209 nan 8.360 nan 0.000 0.557 17 S N -0.095 115.631 115.700 0.044 0.000 2.541 17 S HA 0.499 4.969 4.470 0.000 0.000 0.280 17 S C -0.818 173.728 174.600 -0.090 0.000 1.112 17 S CA -0.879 57.315 58.200 -0.010 0.000 0.925 17 S CB 1.809 65.050 63.200 0.069 0.000 1.067 17 S HN 0.261 nan 8.310 nan 0.000 0.479 18 K N 1.162 121.452 120.400 -0.182 0.000 2.508 18 K HA 0.615 4.935 4.320 0.000 0.000 0.260 18 K C -1.662 174.673 176.600 -0.442 0.000 0.949 18 K CA -0.715 55.364 56.287 -0.347 0.000 0.834 18 K CB 1.954 34.226 32.500 -0.381 0.000 1.365 18 K HN 0.646 nan 8.250 nan 0.000 0.437 19 F N -0.544 118.989 119.950 -0.695 0.000 2.593 19 F HA 0.758 5.285 4.527 0.000 0.000 0.320 19 F C -1.264 173.951 175.800 -0.975 0.000 1.060 19 F CA -1.144 56.473 58.000 -0.638 0.000 0.940 19 F CB 0.926 39.693 39.000 -0.389 0.000 1.268 19 F HN 0.228 nan 8.300 nan 0.000 0.475 20 F N 2.673 122.613 119.950 -0.016 0.000 2.562 20 F HA 0.506 5.033 4.527 0.000 0.000 0.319 20 F C -0.961 174.984 175.800 0.241 0.000 1.154 20 F CA -0.889 57.129 58.000 0.028 0.000 0.931 20 F CB 2.003 40.988 39.000 -0.025 0.000 1.198 20 F HN 0.578 nan 8.300 nan 0.000 0.444 21 L N 4.547 126.007 121.223 0.395 0.000 2.265 21 L HA 0.556 4.896 4.340 0.000 0.000 0.288 21 L C -0.589 176.501 176.870 0.366 0.000 1.058 21 L CA -0.374 54.681 54.840 0.358 0.000 0.809 21 L CB 0.736 42.934 42.059 0.232 0.000 1.179 21 L HN 0.843 nan 8.230 nan 0.000 0.429 22 c N 7.063 125.906 118.600 0.405 0.000 2.307 22 c HA 0.678 5.248 4.570 0.000 0.000 0.340 22 c C -0.267 173.861 174.090 0.063 0.000 1.275 22 c CA -0.390 56.030 56.329 0.153 0.000 1.811 22 c CB -0.083 42.341 42.510 -0.143 0.000 2.372 22 c HN 0.915 nan 8.230 nan 0.000 0.531 23 Q N 5.045 124.860 119.800 0.025 0.000 2.347 23 Q HA 0.715 5.055 4.340 0.000 0.000 0.271 23 Q C -1.731 174.262 176.000 -0.011 0.000 1.064 23 Q CA -0.766 55.041 55.803 0.005 0.000 0.800 23 Q CB 1.679 30.427 28.738 0.017 0.000 1.304 23 Q HN 0.507 nan 8.270 nan 0.000 0.438 24 V N 1.632 121.537 119.914 -0.015 0.000 2.427 24 V HA 0.738 4.858 4.120 0.000 0.000 0.286 24 V C 0.151 176.242 176.094 -0.006 0.000 1.034 24 V CA -0.423 61.869 62.300 -0.012 0.000 0.893 24 V CB 0.904 32.723 31.823 -0.007 0.000 0.982 24 V HN 0.951 nan 8.190 nan 0.000 0.452 25 A N 3.395 126.212 122.820 -0.004 0.000 2.248 25 A HA 0.987 5.307 4.320 0.000 0.000 0.316 25 A C 0.727 178.311 177.584 0.001 0.000 1.101 25 A CA 0.201 52.237 52.037 -0.001 0.000 0.875 25 A CB 0.608 19.608 19.000 -0.001 0.000 1.207 25 A HN 2.194 nan 8.150 nan 0.000 0.504 26 G N -0.496 108.305 108.800 0.002 0.000 2.660 26 G HA2 0.044 4.004 3.960 0.000 0.000 0.215 26 G HA3 0.044 4.004 3.960 0.000 0.000 0.215 26 G C -0.953 173.951 174.900 0.007 0.000 1.345 26 G CA 0.159 45.261 45.100 0.004 0.000 0.877 26 G HN 1.021 nan 8.290 nan 0.000 0.549 27 D N 0.599 121.005 120.400 0.009 0.000 2.656 27 D HA 0.595 5.235 4.640 0.000 0.000 0.303 27 D C 0.340 176.650 176.300 0.016 0.000 1.199 27 D CA 0.661 54.669 54.000 0.013 0.000 0.797 27 D CB 0.908 41.715 40.800 0.012 0.000 1.170 27 D HN 0.910 nan 8.370 nan 0.000 0.509 28 A N 2.063 124.894 122.820 0.019 0.000 2.290 28 A HA 0.577 4.897 4.320 0.000 0.000 0.310 28 A C 0.236 177.838 177.584 0.031 0.000 1.202 28 A CA -0.756 51.294 52.037 0.021 0.000 0.837 28 A CB 0.810 19.821 19.000 0.019 0.000 1.139 28 A HN 0.046 nan 8.150 nan 0.000 0.509 29 K N 1.562 121.980 120.400 0.030 0.000 2.095 29 K HA 0.447 4.767 4.320 0.000 0.000 0.252 29 K C -0.999 175.624 176.600 0.038 0.000 0.977 29 K CA -0.715 55.594 56.287 0.038 0.000 0.900 29 K CB 0.353 32.872 32.500 0.032 0.000 1.060 29 K HN 0.602 nan 8.250 nan 0.000 0.449 30 D N 0.791 121.219 120.400 0.047 0.000 2.927 30 D HA -0.174 4.466 4.640 0.000 0.000 0.236 30 D C -0.543 175.782 176.300 0.042 0.000 1.163 30 D CA 1.040 55.064 54.000 0.040 0.000 0.801 30 D CB -0.868 39.947 40.800 0.025 0.000 0.975 30 D HN 0.675 nan 8.370 nan 0.000 0.413 31 K N -0.523 119.914 120.400 0.061 0.000 2.443 31 K HA 0.712 5.032 4.320 0.000 0.000 0.251 31 K C -1.000 175.647 176.600 0.078 0.000 0.972 31 K CA -1.064 55.259 56.287 0.060 0.000 0.833 31 K CB 2.600 35.135 32.500 0.058 0.000 1.317 31 K HN -0.049 nan 8.250 nan 0.000 0.441 32 D N 1.445 121.886 120.400 0.068 0.000 2.217 32 D HA 0.317 4.957 4.640 0.000 0.000 0.243 32 D C -0.774 175.580 176.300 0.090 0.000 1.054 32 D CA -0.681 53.367 54.000 0.080 0.000 0.838 32 D CB 0.923 41.759 40.800 0.060 0.000 1.162 32 D HN 0.421 nan 8.370 nan 0.000 0.472 33 I N 3.201 123.847 120.570 0.127 0.000 2.354 33 I HA 0.314 4.484 4.170 0.000 0.000 0.286 33 I C -0.311 175.860 176.117 0.089 0.000 1.007 33 I CA -0.575 60.779 61.300 0.089 0.000 1.167 33 I CB 0.562 38.635 38.000 0.122 0.000 1.320 33 I HN 0.317 nan 8.210 nan 0.000 0.458 34 S N 5.065 120.789 115.700 0.041 0.000 2.566 34 S HA 0.628 5.098 4.470 0.000 0.000 0.298 34 S C -1.207 173.389 174.600 -0.007 0.000 1.083 34 S CA -0.570 57.658 58.200 0.046 0.000 0.978 34 S CB 1.913 65.157 63.200 0.073 0.000 1.073 34 S HN 0.458 nan 8.310 nan 0.000 0.491 35 W N 1.450 122.697 121.300 -0.088 0.000 2.606 35 W HA 0.699 5.359 4.660 0.000 0.000 0.332 35 W C -1.147 175.204 176.519 -0.280 0.000 1.052 35 W CA -0.489 56.852 57.345 -0.005 0.000 1.223 35 W CB 1.054 30.540 29.460 0.043 0.000 1.383 35 W HN 0.464 nan 8.180 nan 0.000 0.524 36 F N 1.271 121.460 119.950 0.399 0.000 2.565 36 F HA 0.476 5.003 4.527 0.000 0.000 0.313 36 F C 0.419 176.314 175.800 0.159 0.000 1.091 36 F CA -0.959 57.169 58.000 0.214 0.000 0.915 36 F CB 1.716 40.775 39.000 0.098 0.000 1.208 36 F HN 0.033 nan 8.300 nan 0.000 0.453 37 S N 2.586 118.383 115.700 0.162 0.000 2.652 37 S HA 0.228 4.698 4.470 0.000 0.000 0.270 37 S C -1.815 172.625 174.600 -0.267 0.000 1.243 37 S CA -0.983 57.099 58.200 -0.197 0.000 0.999 37 S CB 1.259 64.406 63.200 -0.088 0.000 0.973 37 S HN 0.396 nan 8.310 nan 0.000 0.544 38 P HA -0.153 nan 4.420 nan 0.000 0.219 38 P C 0.591 177.812 177.300 -0.132 0.000 1.144 38 P CA 1.129 64.049 63.100 -0.300 0.000 0.806 38 P CB -0.140 31.372 31.700 -0.314 0.000 0.771 39 N N -2.211 116.434 118.700 -0.090 0.000 2.353 39 N HA 0.123 4.863 4.740 0.000 0.000 0.185 39 N C 1.185 176.696 175.510 0.001 0.000 1.098 39 N CA 0.805 53.834 53.050 -0.034 0.000 0.872 39 N CB -0.792 37.684 38.487 -0.018 0.000 0.970 39 N HN 0.135 nan 8.380 nan 0.000 0.467 40 G N -1.033 107.785 108.800 0.030 0.000 2.159 40 G HA2 -0.232 3.728 3.960 0.000 0.000 0.227 40 G HA3 -0.232 3.728 3.960 0.000 0.000 0.227 40 G C -0.571 174.461 174.900 0.220 0.000 0.986 40 G CA -0.214 44.934 45.100 0.080 0.000 0.651 40 G HN 0.308 nan 8.290 nan 0.000 0.523 41 E N 0.340 120.659 120.200 0.198 0.000 2.266 41 E HA 0.443 4.793 4.350 0.000 0.000 0.277 41 E C 0.449 177.152 176.600 0.173 0.000 1.018 41 E CA -0.726 55.788 56.400 0.190 0.000 0.840 41 E CB 1.548 31.299 29.700 0.086 0.000 1.082 41 E HN 0.328 nan 8.360 nan 0.000 0.395 42 K N 2.208 122.626 120.400 0.030 0.000 2.401 42 K HA 0.128 4.448 4.320 0.000 0.000 0.278 42 K C -0.564 175.927 176.600 -0.181 0.000 1.018 42 K CA -0.053 56.004 56.287 -0.383 0.000 0.981 42 K CB 0.289 32.617 32.500 -0.287 0.000 0.933 42 K HN 0.362 nan 8.250 nan 0.000 0.477 43 L N 3.544 124.656 121.223 -0.185 0.000 2.276 43 L HA 0.220 4.560 4.340 0.000 0.000 0.286 43 L C 0.159 177.011 176.870 -0.029 0.000 1.061 43 L CA -0.642 54.177 54.840 -0.036 0.000 0.807 43 L CB 1.566 43.647 42.059 0.037 0.000 1.177 43 L HN 0.691 nan 8.230 nan 0.000 0.429 44 S N 4.955 120.651 115.700 -0.007 0.000 2.531 44 S HA 0.278 4.748 4.470 0.000 0.000 0.279 44 S C -2.063 172.552 174.600 0.024 0.000 1.305 44 S CA -1.068 57.135 58.200 0.004 0.000 1.058 44 S CB 0.638 63.843 63.200 0.007 0.000 0.899 44 S HN 0.310 nan 8.310 nan 0.000 0.493 45 P HA -0.128 nan 4.420 nan 0.000 0.275 45 P C -0.203 177.127 177.300 0.049 0.000 1.227 45 P CA 0.309 63.443 63.100 0.058 0.000 0.808 45 P CB 0.173 31.904 31.700 0.051 0.000 0.858 46 N N 1.813 120.549 118.700 0.060 0.000 2.202 46 N HA -0.175 4.565 4.740 0.000 0.000 0.283 46 N C 0.513 176.047 175.510 0.040 0.000 1.391 46 N CA 0.046 53.127 53.050 0.052 0.000 0.910 46 N CB 0.177 38.699 38.487 0.059 0.000 1.267 46 N HN 0.294 nan 8.380 nan 0.000 0.493 47 Q N 1.819 121.644 119.800 0.042 0.000 2.997 47 Q HA 0.133 4.473 4.340 0.000 0.000 0.195 47 Q C 0.956 176.982 176.000 0.043 0.000 1.138 47 Q CA 0.027 55.852 55.803 0.035 0.000 0.552 47 Q CB -0.081 28.678 28.738 0.035 0.000 4.881 47 Q HN 0.574 nan 8.270 nan 0.000 0.330 48 Q N -0.224 119.603 119.800 0.045 0.000 2.619 48 Q HA 0.191 4.531 4.340 0.000 0.000 0.195 48 Q C 2.002 178.072 176.000 0.116 0.000 0.910 48 Q CA 0.167 55.994 55.803 0.040 0.000 0.862 48 Q CB 0.300 29.038 28.738 0.001 0.000 1.123 48 Q HN 0.372 nan 8.270 nan 0.000 0.636 49 R N -0.117 120.449 120.500 0.111 0.000 2.061 49 R HA 0.032 4.372 4.340 0.000 0.000 0.230 49 R C 0.059 176.477 176.300 0.197 0.000 1.140 49 R CA 0.920 57.129 56.100 0.182 0.000 0.940 49 R CB 0.077 30.442 30.300 0.109 0.000 0.839 49 R HN 0.237 nan 8.270 nan 0.000 0.429 50 I N 1.949 122.582 120.570 0.104 0.000 2.257 50 I HA 0.071 4.241 4.170 0.000 0.000 0.290 50 I C -0.080 176.053 176.117 0.025 0.000 1.137 50 I CA 0.071 61.397 61.300 0.044 0.000 1.255 50 I CB 0.173 38.206 38.000 0.055 0.000 1.485 50 I HN 0.059 nan 8.210 nan 0.000 0.534 51 S N 5.273 120.990 115.700 0.030 0.000 2.499 51 S HA 0.474 4.944 4.470 0.000 0.000 0.275 51 S C -0.290 174.272 174.600 -0.064 0.000 1.257 51 S CA -0.305 57.915 58.200 0.033 0.000 1.050 51 S CB 0.680 63.970 63.200 0.150 0.000 0.937 51 S HN 0.283 nan 8.310 nan 0.000 0.490 52 V N 6.272 126.172 119.914 -0.024 0.000 2.407 52 V HA 0.499 4.619 4.120 0.000 0.000 0.291 52 V C -0.666 175.469 176.094 0.068 0.000 1.018 52 V CA -0.642 61.643 62.300 -0.026 0.000 0.842 52 V CB 1.677 33.513 31.823 0.023 0.000 0.996 52 V HN 0.761 nan 8.190 nan 0.000 0.426 53 V N 4.181 124.146 119.914 0.086 0.000 2.483 53 V HA 0.369 4.489 4.120 0.000 0.000 0.297 53 V C -0.676 175.538 176.094 0.200 0.000 1.027 53 V CA -0.788 61.590 62.300 0.130 0.000 0.855 53 V CB 1.870 33.732 31.823 0.064 0.000 0.995 53 V HN 0.937 nan 8.190 nan 0.000 0.424 54 W N 5.553 126.894 121.300 0.068 0.000 2.253 54 W HA 0.270 4.930 4.660 0.000 0.000 0.322 54 W C 0.903 177.454 176.519 0.052 0.000 1.342 54 W CA 0.116 57.506 57.345 0.074 0.000 1.218 54 W CB 0.723 30.217 29.460 0.057 0.000 1.205 54 W HN 0.634 nan 8.180 nan 0.000 0.551 55 N N 2.777 121.139 118.700 -0.563 0.000 2.508 55 N HA 0.032 4.772 4.740 0.000 0.000 0.186 55 N C -0.635 174.260 175.510 -1.024 0.000 1.034 55 N CA 0.926 53.656 53.050 -0.534 0.000 0.885 55 N CB 0.037 38.336 38.487 -0.314 0.000 1.135 55 N HN 0.628 nan 8.380 nan 0.000 0.435 56 D N -1.596 117.903 120.400 -1.501 0.000 2.713 56 D HA 0.162 4.802 4.640 0.000 0.000 0.306 56 D C -0.261 175.527 176.300 -0.853 0.000 1.299 56 D CA -0.537 52.668 54.000 -1.325 0.000 0.823 56 D CB 0.447 40.957 40.800 -0.484 0.000 1.353 56 D HN -0.345 nan 8.370 nan 0.000 0.447 57 D N -0.480 119.885 120.400 -0.059 0.000 2.203 57 D HA -0.131 4.510 4.640 0.000 0.000 0.199 57 D C 0.319 176.676 176.300 0.095 0.000 0.997 57 D CA 1.325 55.475 54.000 0.250 0.000 0.863 57 D CB -0.054 40.868 40.800 0.203 0.000 0.928 57 D HN 0.426 nan 8.370 nan 0.000 0.458 58 D N -0.728 119.647 120.400 -0.041 0.000 2.398 58 D HA 0.069 4.709 4.640 0.000 0.000 0.210 58 D C 0.233 176.494 176.300 -0.066 0.000 1.094 58 D CA 0.184 54.166 54.000 -0.030 0.000 0.839 58 D CB 0.613 41.397 40.800 -0.026 0.000 0.963 58 D HN 0.138 nan 8.370 nan 0.000 0.506 59 S N -1.154 114.453 115.700 -0.155 0.000 2.550 59 S HA 0.647 5.117 4.470 0.000 0.000 0.270 59 S C -0.854 173.657 174.600 -0.149 0.000 1.145 59 S CA -0.778 57.354 58.200 -0.113 0.000 0.852 59 S CB 2.866 66.011 63.200 -0.091 0.000 1.119 59 S HN -0.128 nan 8.310 nan 0.000 0.465 60 S N 0.447 116.182 115.700 0.058 0.000 2.536 60 S HA 0.752 5.222 4.470 0.000 0.000 0.271 60 S C -1.291 173.555 174.600 0.410 0.000 1.134 60 S CA -0.402 57.926 58.200 0.214 0.000 0.897 60 S CB 1.801 65.221 63.200 0.366 0.000 1.094 60 S HN 0.869 nan 8.310 nan 0.000 0.473 61 T N 4.019 118.732 114.554 0.265 0.000 2.797 61 T HA 0.545 4.895 4.350 0.000 0.000 0.279 61 T C -0.930 173.726 174.700 -0.075 0.000 0.991 61 T CA -0.390 61.814 62.100 0.173 0.000 0.979 61 T CB 1.133 70.025 68.868 0.040 0.000 0.943 61 T HN 0.550 nan 8.240 nan 0.000 0.444 62 L N 3.575 124.590 121.223 -0.345 0.000 2.282 62 L HA 0.675 5.015 4.340 0.000 0.000 0.288 62 L C -0.455 176.235 176.870 -0.299 0.000 1.033 62 L CA 0.220 54.657 54.840 -0.672 0.000 0.807 62 L CB 1.302 42.436 42.059 -1.541 0.000 1.209 62 L HN 0.587 nan 8.230 nan 0.000 0.423 63 T N 6.510 120.894 114.554 -0.283 0.000 2.812 63 T HA 0.568 4.918 4.350 0.000 0.000 0.282 63 T C -0.264 174.210 174.700 -0.376 0.000 0.990 63 T CA -0.119 61.781 62.100 -0.334 0.000 0.960 63 T CB 0.941 69.515 68.868 -0.489 0.000 0.948 63 T HN 0.441 nan 8.240 nan 0.000 0.438 64 I N 3.920 124.290 120.570 -0.333 0.000 2.330 64 I HA 0.359 4.529 4.170 0.000 0.000 0.286 64 I C -0.862 175.132 176.117 -0.205 0.000 1.025 64 I CA -0.777 60.403 61.300 -0.201 0.000 1.197 64 I CB 0.594 38.523 38.000 -0.118 0.000 1.358 64 I HN 0.563 nan 8.210 nan 0.000 0.467 65 Y N 4.061 124.361 120.300 0.000 0.000 2.376 65 Y HA 0.225 4.775 4.550 0.000 0.000 0.325 65 Y C 1.077 176.983 175.900 0.011 0.000 1.199 65 Y CA -0.815 57.288 58.100 0.005 0.000 1.206 65 Y CB 0.645 39.106 38.460 0.000 0.000 1.229 65 Y HN 0.650 nan 8.280 nan 0.000 0.480 66 N N 0.751 119.567 118.700 0.193 0.000 2.686 66 N HA -0.214 4.526 4.740 0.000 0.000 0.261 66 N C -0.932 174.627 175.510 0.082 0.000 1.001 66 N CA 0.339 53.454 53.050 0.108 0.000 0.764 66 N CB -0.799 37.741 38.487 0.089 0.000 0.898 66 N HN 0.856 nan 8.380 nan 0.000 0.544 67 A N 1.532 124.394 122.820 0.070 0.000 2.498 67 A HA 0.381 4.701 4.320 0.000 0.000 0.239 67 A C 0.677 178.291 177.584 0.050 0.000 1.068 67 A CA 0.513 52.585 52.037 0.060 0.000 0.766 67 A CB 0.120 19.153 19.000 0.055 0.000 1.003 67 A HN 0.881 nan 8.150 nan 0.000 0.497 68 N N -0.128 118.603 118.700 0.052 0.000 2.321 68 N HA 0.416 5.156 4.740 0.000 0.000 0.290 68 N C 0.615 176.151 175.510 0.043 0.000 1.212 68 N CA -0.346 52.727 53.050 0.038 0.000 0.767 68 N CB 0.728 39.236 38.487 0.034 0.000 1.494 68 N HN 0.624 nan 8.380 nan 0.000 0.479 69 I N -2.663 117.924 120.570 0.029 0.000 2.182 69 I HA -0.323 3.847 4.170 0.000 0.000 0.248 69 I C 0.274 176.416 176.117 0.043 0.000 1.073 69 I CA 1.796 63.115 61.300 0.032 0.000 1.335 69 I CB -0.397 37.612 38.000 0.015 0.000 1.031 69 I HN 0.411 nan 8.210 nan 0.000 0.420 70 D N 1.114 121.538 120.400 0.040 0.000 2.378 70 D HA -0.091 4.549 4.640 0.000 0.000 0.227 70 D C 1.197 177.534 176.300 0.061 0.000 1.012 70 D CA 0.761 54.785 54.000 0.040 0.000 0.905 70 D CB -0.285 40.533 40.800 0.031 0.000 0.895 70 D HN 0.571 nan 8.370 nan 0.000 0.532 71 D N 0.339 120.793 120.400 0.090 0.000 2.350 71 D HA 0.073 4.713 4.640 0.000 0.000 0.213 71 D C 0.892 177.313 176.300 0.202 0.000 1.031 71 D CA 0.057 54.152 54.000 0.158 0.000 0.861 71 D CB 0.321 41.209 40.800 0.147 0.000 0.926 71 D HN 0.055 nan 8.370 nan 0.000 0.520 72 A N 0.415 123.309 122.820 0.124 0.000 2.425 72 A HA 0.528 4.848 4.320 0.000 0.000 0.242 72 A C 1.002 178.633 177.584 0.079 0.000 1.077 72 A CA 0.801 52.907 52.037 0.115 0.000 0.781 72 A CB 0.302 19.346 19.000 0.074 0.000 1.020 72 A HN 0.280 nan 8.150 nan 0.000 0.494 73 G N -0.494 108.355 108.800 0.081 0.000 2.354 73 G HA2 0.230 4.190 3.960 0.000 0.000 0.582 73 G HA3 0.230 4.190 3.960 0.000 0.000 0.582 73 G C -0.804 174.113 174.900 0.029 0.000 1.316 73 G CA -0.564 44.539 45.100 0.005 0.000 0.995 73 G HN 0.943 nan 8.290 nan 0.000 0.573 74 I N 0.974 121.523 120.570 -0.035 0.000 2.352 74 I HA 0.378 4.548 4.170 0.000 0.000 0.290 74 I C -0.255 175.836 176.117 -0.043 0.000 1.036 74 I CA -0.463 60.845 61.300 0.014 0.000 1.336 74 I CB 0.637 38.637 38.000 -0.000 0.000 1.407 74 I HN 0.383 nan 8.210 nan 0.000 0.497 75 Y N 5.711 126.025 120.300 0.024 0.000 2.419 75 Y HA 0.467 5.017 4.550 0.000 0.000 0.328 75 Y C 0.210 176.231 175.900 0.201 0.000 1.162 75 Y CA -0.581 57.602 58.100 0.138 0.000 1.174 75 Y CB 1.276 39.811 38.460 0.125 0.000 1.228 75 Y HN 0.384 nan 8.280 nan 0.000 0.473 76 K N 1.430 122.079 120.400 0.415 0.000 2.324 76 K HA 0.518 4.838 4.320 0.000 0.000 0.253 76 K C -1.587 175.096 176.600 0.138 0.000 0.932 76 K CA -0.680 55.747 56.287 0.233 0.000 0.799 76 K CB 1.768 34.354 32.500 0.143 0.000 1.154 76 K HN 0.710 nan 8.250 nan 0.000 0.425 77 c N 4.347 122.804 118.600 -0.239 0.000 2.271 77 c HA 0.536 5.106 4.570 0.000 0.000 0.323 77 c C -0.663 173.294 174.090 -0.222 0.000 1.245 77 c CA -0.405 55.570 56.329 -0.590 0.000 1.548 77 c CB -0.213 41.706 42.510 -0.986 0.000 2.214 77 c HN 0.499 nan 8.230 nan 0.000 0.477 78 V N 7.445 127.328 119.914 -0.053 0.000 2.384 78 V HA 0.444 4.564 4.120 0.000 0.000 0.287 78 V C -0.061 176.037 176.094 0.007 0.000 1.020 78 V CA -0.385 61.918 62.300 0.006 0.000 0.850 78 V CB 1.563 33.441 31.823 0.092 0.000 0.987 78 V HN 0.697 nan 8.190 nan 0.000 0.436 79 V N 3.965 123.868 119.914 -0.019 0.000 2.427 79 V HA 0.483 4.603 4.120 0.000 0.000 0.286 79 V C 0.311 176.413 176.094 0.014 0.000 1.034 79 V CA -0.224 62.076 62.300 -0.001 0.000 0.893 79 V CB 1.827 33.641 31.823 -0.015 0.000 0.982 79 V HN 0.921 nan 8.190 nan 0.000 0.452 80 T N 4.626 119.199 114.554 0.031 0.000 2.864 80 T HA 0.631 4.981 4.350 0.000 0.000 0.310 80 T C 0.342 175.059 174.700 0.027 0.000 1.040 80 T CA -0.119 61.998 62.100 0.028 0.000 0.977 80 T CB 1.332 70.224 68.868 0.040 0.000 0.976 80 T HN 0.921 nan 8.240 nan 0.000 0.459 81 A N 2.315 125.146 122.820 0.019 0.000 2.262 81 A HA 0.375 4.695 4.320 0.000 0.000 0.273 81 A C 1.515 179.110 177.584 0.018 0.000 1.202 81 A CA -0.198 51.850 52.037 0.020 0.000 0.811 81 A CB 0.087 19.095 19.000 0.014 0.000 1.159 81 A HN 0.843 nan 8.150 nan 0.000 0.505 82 E N -0.842 119.368 120.200 0.017 0.000 2.268 82 E HA -0.135 4.215 4.350 0.000 0.000 0.195 82 E C 0.616 177.223 176.600 0.010 0.000 0.995 82 E CA 1.347 57.756 56.400 0.014 0.000 0.836 82 E CB -0.053 29.655 29.700 0.013 0.000 0.763 82 E HN 0.630 nan 8.360 nan 0.000 0.491 83 D N -0.701 119.704 120.400 0.009 0.000 2.310 83 D HA -0.037 4.603 4.640 0.000 0.000 0.212 83 D C 1.326 177.630 176.300 0.006 0.000 0.965 83 D CA 1.237 55.240 54.000 0.006 0.000 0.879 83 D CB 0.011 40.814 40.800 0.004 0.000 0.921 83 D HN 0.374 nan 8.370 nan 0.000 0.510 84 G N 0.027 108.832 108.800 0.008 0.000 2.175 84 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 84 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 84 G C 0.615 175.519 174.900 0.005 0.000 0.982 84 G CA 0.543 45.648 45.100 0.009 0.000 0.641 84 G HN 0.491 nan 8.290 nan 0.000 0.527 85 T N 0.213 114.769 114.554 0.003 0.000 2.899 85 T HA 0.588 4.938 4.350 0.000 0.000 0.295 85 T C 0.292 174.991 174.700 -0.002 0.000 1.033 85 T CA 0.496 62.595 62.100 -0.002 0.000 1.084 85 T CB 0.673 69.539 68.868 -0.002 0.000 0.979 85 T HN 0.428 nan 8.240 nan 0.000 0.532 86 Q N 1.503 121.297 119.800 -0.010 0.000 2.413 86 Q HA 0.664 5.004 4.340 0.000 0.000 0.276 86 Q C -1.363 174.623 176.000 -0.023 0.000 1.099 86 Q CA -0.995 54.799 55.803 -0.015 0.000 0.814 86 Q CB 2.494 31.218 28.738 -0.025 0.000 1.379 86 Q HN 0.610 nan 8.270 nan 0.000 0.436 87 S N 0.882 116.567 115.700 -0.026 0.000 2.546 87 S HA 0.375 4.845 4.470 0.000 0.000 0.272 87 S C -1.342 173.230 174.600 -0.046 0.000 1.140 87 S CA -0.945 57.235 58.200 -0.033 0.000 0.920 87 S CB 1.722 64.907 63.200 -0.024 0.000 1.083 87 S HN 0.660 nan 8.310 nan 0.000 0.476 88 E N 0.944 121.112 120.200 -0.053 0.000 2.423 88 E HA 0.900 5.250 4.350 0.000 0.000 0.269 88 E C -1.120 175.441 176.600 -0.065 0.000 0.948 88 E CA -1.494 54.864 56.400 -0.069 0.000 0.802 88 E CB 1.923 31.576 29.700 -0.078 0.000 1.339 88 E HN 0.622 nan 8.360 nan 0.000 0.445 89 A N 0.597 123.369 122.820 -0.081 0.000 2.520 89 A HA 0.673 4.993 4.320 0.000 0.000 0.298 89 A C -0.771 176.785 177.584 -0.047 0.000 1.051 89 A CA -0.463 51.538 52.037 -0.060 0.000 0.690 89 A CB 1.856 20.814 19.000 -0.071 0.000 1.281 89 A HN 0.715 nan 8.150 nan 0.000 0.402 90 T N -1.607 112.943 114.554 -0.005 0.000 2.907 90 T HA 0.743 5.093 4.350 0.000 0.000 0.292 90 T C -1.040 173.692 174.700 0.052 0.000 1.043 90 T CA -0.798 61.321 62.100 0.032 0.000 1.003 90 T CB 1.514 70.394 68.868 0.021 0.000 1.084 90 T HN 1.818 nan 8.240 nan 0.000 0.483 91 V N 2.196 122.158 119.914 0.079 0.000 2.577 91 V HA 0.512 4.632 4.120 0.000 0.000 0.303 91 V C -0.715 175.379 176.094 -0.001 0.000 1.042 91 V CA -0.953 61.358 62.300 0.018 0.000 0.872 91 V CB 1.490 33.276 31.823 -0.062 0.000 0.998 91 V HN 1.085 nan 8.190 nan 0.000 0.423 92 N N 4.911 123.609 118.700 -0.002 0.000 2.444 92 N HA 0.467 5.207 4.740 0.000 0.000 0.271 92 N C -1.118 174.387 175.510 -0.008 0.000 1.069 92 N CA -0.343 52.717 53.050 0.017 0.000 0.965 92 N CB 1.461 39.961 38.487 0.022 0.000 1.092 92 N HN 0.529 nan 8.380 nan 0.000 0.476 93 V N 4.230 124.161 119.914 0.029 0.000 2.378 93 V HA 0.299 4.420 4.120 0.000 0.000 0.288 93 V C -0.159 175.983 176.094 0.081 0.000 1.016 93 V CA -0.697 61.618 62.300 0.024 0.000 0.840 93 V CB 1.305 33.112 31.823 -0.026 0.000 0.994 93 V HN 0.613 nan 8.190 nan 0.000 0.431 94 K N 4.974 125.421 120.400 0.079 0.000 2.138 94 K HA 0.633 4.953 4.320 0.000 0.000 0.263 94 K C -1.058 175.608 176.600 0.110 0.000 0.965 94 K CA -0.788 55.551 56.287 0.087 0.000 0.868 94 K CB 2.013 34.557 32.500 0.072 0.000 1.083 94 K HN 0.393 nan 8.250 nan 0.000 0.443 95 I N 3.487 124.126 120.570 0.115 0.000 2.339 95 I HA 0.242 4.412 4.170 0.000 0.000 0.290 95 I C -0.604 175.615 176.117 0.171 0.000 0.994 95 I CA -0.608 60.765 61.300 0.122 0.000 1.191 95 I CB 0.585 38.635 38.000 0.083 0.000 1.343 95 I HN 0.524 nan 8.210 nan 0.000 0.458 96 F N 6.620 126.578 119.950 0.013 0.000 2.427 96 F HA 0.494 5.021 4.527 0.000 0.000 0.346 96 F C 0.004 175.803 175.800 -0.001 0.000 1.120 96 F CA -0.728 57.275 58.000 0.004 0.000 1.033 96 F CB 1.376 40.377 39.000 0.002 0.000 1.126 96 F HN 0.439 nan 8.300 nan 0.000 0.462 97 Q N 6.648 125.996 119.800 -0.753 0.000 2.394 97 Q HA 0.268 4.608 4.340 0.000 0.000 0.259 97 Q C -0.920 174.384 176.000 -1.160 0.000 1.021 97 Q CA -0.682 54.690 55.803 -0.718 0.000 0.805 97 Q CB 0.874 29.408 28.738 -0.340 0.000 1.226 97 Q HN 0.692 nan 8.270 nan 0.000 0.476 98 K N 2.375 122.102 120.400 -1.122 0.000 2.180 98 K HA 0.204 4.524 4.320 0.000 0.000 0.251 98 K C -0.326 176.072 176.600 -0.338 0.000 1.014 98 K CA -0.891 54.980 56.287 -0.693 0.000 0.913 98 K CB 0.448 32.831 32.500 -0.195 0.000 1.008 98 K HN 0.525 nan 8.250 nan 0.000 0.490 99 L N 2.425 123.537 121.223 -0.184 0.000 2.700 99 L HA 0.024 4.364 4.340 0.000 0.000 0.272 99 L C -0.913 175.802 176.870 -0.258 0.000 1.176 99 L CA 1.277 55.993 54.840 -0.206 0.000 0.961 99 L CB -0.359 41.624 42.059 -0.126 0.000 1.249 99 L HN 0.658 nan 8.230 nan 0.000 0.487 100 M N 5.124 124.507 119.600 -0.362 0.000 2.622 100 M HA 0.383 4.863 4.480 0.000 0.000 0.276 100 M C -1.167 174.830 176.300 -0.504 0.000 1.265 100 M CA -0.318 54.788 55.300 -0.322 0.000 0.850 100 M CB 1.955 34.462 32.600 -0.154 0.000 1.720 100 M HN 0.208 nan 8.290 nan 0.000 0.465 101 F N 1.259 121.176 119.950 -0.054 0.000 2.388 101 F HA 0.425 4.952 4.527 0.000 0.000 0.358 101 F C 1.357 177.144 175.800 -0.021 0.000 1.122 101 F CA -0.513 57.467 58.000 -0.033 0.000 1.056 101 F CB 0.979 39.954 39.000 -0.042 0.000 1.155 101 F HN 0.397 nan 8.300 nan 0.000 0.461 102 K N 1.428 121.892 120.400 0.107 0.000 2.166 102 K HA 0.031 4.351 4.320 0.000 0.000 0.201 102 K C 0.060 176.714 176.600 0.089 0.000 1.052 102 K CA 0.647 56.978 56.287 0.073 0.000 0.969 102 K CB 0.001 32.525 32.500 0.039 0.000 0.761 102 K HN 0.547 nan 8.250 nan 0.000 0.459 103 N N -0.403 118.369 118.700 0.119 0.000 2.594 103 N HA 0.275 5.015 4.740 0.000 0.000 0.280 103 N C -1.995 173.580 175.510 0.109 0.000 1.156 103 N CA -0.137 52.969 53.050 0.094 0.000 0.831 103 N CB 1.355 39.890 38.487 0.080 0.000 1.379 103 N HN -0.026 nan 8.380 nan 0.000 0.536 104 A N 3.733 126.606 122.820 0.088 0.000 3.266 104 A HA 0.470 4.790 4.320 0.000 0.000 0.310 104 A C -2.722 174.882 177.584 0.033 0.000 1.066 104 A CA -1.053 51.028 52.037 0.073 0.000 0.839 104 A CB 0.285 19.319 19.000 0.057 0.000 1.192 104 A HN 0.465 nan 8.150 nan 0.000 0.496 105 P HA 0.277 nan 4.420 nan 0.000 0.267 105 P C 0.036 177.344 177.300 0.013 0.000 1.200 105 P CA 0.610 63.713 63.100 0.005 0.000 0.772 105 P CB 0.904 32.593 31.700 -0.019 0.000 0.855 106 T N 1.677 116.235 114.554 0.007 0.000 3.105 106 T HA 0.489 4.839 4.350 0.000 0.000 0.321 106 T C -2.737 171.966 174.700 0.005 0.000 1.135 106 T CA -1.435 60.677 62.100 0.020 0.000 1.053 106 T CB 0.541 69.432 68.868 0.039 0.000 1.133 106 T HN 0.257 nan 8.240 nan 0.000 0.463 107 P HA 0.441 nan 4.420 nan 0.000 0.278 107 P C -1.180 176.093 177.300 -0.046 0.000 1.266 107 P CA -0.650 62.453 63.100 0.005 0.000 0.807 107 P CB 0.878 32.583 31.700 0.008 0.000 1.094 108 Q N 0.470 120.240 119.800 -0.050 0.000 2.341 108 Q HA 0.258 4.598 4.340 0.000 0.000 0.268 108 Q C -0.345 175.427 176.000 -0.381 0.000 1.013 108 Q CA -0.485 55.193 55.803 -0.209 0.000 0.798 108 Q CB 2.034 30.736 28.738 -0.060 0.000 1.253 108 Q HN 0.413 nan 8.270 nan 0.000 0.457 109 E N 3.277 123.122 120.200 -0.591 0.000 2.204 109 E HA 0.477 4.827 4.350 0.000 0.000 0.276 109 E C -1.382 174.677 176.600 -0.902 0.000 0.974 109 E CA -0.310 55.787 56.400 -0.506 0.000 0.815 109 E CB 0.848 30.399 29.700 -0.247 0.000 1.119 109 E HN 0.364 nan 8.360 nan 0.000 0.393 110 F N 1.065 120.982 119.950 -0.055 0.000 2.643 110 F HA 0.352 4.879 4.527 0.000 0.000 0.314 110 F C -0.049 175.722 175.800 -0.048 0.000 1.096 110 F CA -1.114 56.847 58.000 -0.064 0.000 0.953 110 F CB 1.179 40.122 39.000 -0.096 0.000 1.345 110 F HN 0.233 nan 8.300 nan 0.000 0.468 111 K N 0.183 120.674 120.400 0.151 0.000 2.130 111 K HA 0.408 4.728 4.320 0.000 0.000 0.268 111 K C -0.535 176.100 176.600 0.058 0.000 0.983 111 K CA -0.798 55.533 56.287 0.073 0.000 0.893 111 K CB 2.077 34.601 32.500 0.040 0.000 1.066 111 K HN 0.684 nan 8.250 nan 0.000 0.450 112 E N 1.056 121.278 120.200 0.036 0.000 2.608 112 E HA -0.068 4.282 4.350 0.000 0.000 0.259 112 E C 0.606 177.205 176.600 -0.001 0.000 0.951 112 E CA 1.560 57.969 56.400 0.014 0.000 0.945 112 E CB -0.064 29.646 29.700 0.015 0.000 0.916 112 E HN 0.894 nan 8.360 nan 0.000 0.477 113 G N 3.736 112.522 108.800 -0.024 0.000 2.254 113 G HA2 -0.208 3.752 3.960 0.000 0.000 0.225 113 G HA3 -0.208 3.752 3.960 0.000 0.000 0.225 113 G C 0.027 174.900 174.900 -0.045 0.000 1.003 113 G CA 0.074 45.155 45.100 -0.031 0.000 0.622 113 G HN 0.560 nan 8.290 nan 0.000 0.507 114 E N 1.517 121.693 120.200 -0.040 0.000 2.349 114 E HA 0.388 4.738 4.350 0.000 0.000 0.262 114 E C -0.627 175.904 176.600 -0.114 0.000 1.088 114 E CA -0.481 55.891 56.400 -0.047 0.000 0.899 114 E CB 0.481 30.183 29.700 0.004 0.000 1.044 114 E HN 0.278 nan 8.360 nan 0.000 0.420 115 D N 1.143 121.474 120.400 -0.115 0.000 2.435 115 D HA 0.243 4.883 4.640 0.000 0.000 0.230 115 D C -0.159 176.001 176.300 -0.233 0.000 1.215 115 D CA -0.051 53.843 54.000 -0.178 0.000 0.947 115 D CB 0.227 40.950 40.800 -0.128 0.000 1.048 115 D HN 0.326 nan 8.370 nan 0.000 0.512 116 A N 1.924 124.487 122.820 -0.427 0.000 2.445 116 A HA 0.361 4.681 4.320 0.000 0.000 0.242 116 A C 0.117 177.348 177.584 -0.588 0.000 1.075 116 A CA -0.252 51.336 52.037 -0.748 0.000 0.777 116 A CB 0.701 18.756 19.000 -1.575 0.000 1.013 116 A HN 0.333 nan 8.150 nan 0.000 0.493 117 V N 4.424 124.103 119.914 -0.391 0.000 2.447 117 V HA 0.228 4.348 4.120 0.000 0.000 0.292 117 V C -0.626 175.378 176.094 -0.150 0.000 1.021 117 V CA -0.538 61.632 62.300 -0.217 0.000 0.850 117 V CB 1.318 33.133 31.823 -0.012 0.000 1.005 117 V HN 0.693 nan 8.190 nan 0.000 0.426 118 I N 5.540 125.912 120.570 -0.330 0.000 2.352 118 I HA 0.295 4.465 4.170 0.000 0.000 0.290 118 I C 0.293 176.246 176.117 -0.274 0.000 1.036 118 I CA -0.284 60.866 61.300 -0.250 0.000 1.336 118 I CB 1.247 38.910 38.000 -0.562 0.000 1.407 118 I HN 0.200 nan 8.210 nan 0.000 0.497 119 V N 6.245 125.985 119.914 -0.289 0.000 2.498 119 V HA 0.253 4.373 4.120 0.000 0.000 0.279 119 V C 0.162 176.164 176.094 -0.154 0.000 1.048 119 V CA -0.266 61.632 62.300 -0.670 0.000 0.967 119 V CB 1.607 33.114 31.823 -0.527 0.000 0.988 119 V HN 0.952 nan 8.190 nan 0.000 0.473 120 c N 4.814 123.388 118.600 -0.044 0.000 2.892 120 c HA 0.394 4.964 4.570 0.000 0.000 0.360 120 c C -1.009 173.326 174.090 0.408 0.000 1.054 120 c CA -0.808 55.697 56.329 0.293 0.000 1.326 120 c CB -0.025 42.727 42.510 0.402 0.000 1.806 120 c HN 0.887 nan 8.230 nan 0.000 0.490 121 D N 4.204 124.796 120.400 0.319 0.000 2.317 121 D HA 0.462 5.102 4.640 0.000 0.000 0.234 121 D C -0.189 176.204 176.300 0.155 0.000 1.112 121 D CA 0.228 54.391 54.000 0.273 0.000 0.840 121 D CB 2.049 42.976 40.800 0.211 0.000 1.078 121 D HN 0.407 nan 8.370 nan 0.000 0.486 122 V N 2.433 122.380 119.914 0.055 0.000 2.513 122 V HA 0.477 4.597 4.120 0.000 0.000 0.299 122 V C 0.305 176.321 176.094 -0.131 0.000 1.035 122 V CA -0.930 61.276 62.300 -0.156 0.000 0.889 122 V CB 1.891 33.563 31.823 -0.251 0.000 0.988 122 V HN 0.364 nan 8.190 nan 0.000 0.440 123 V N 1.253 121.054 119.914 -0.187 0.000 2.628 123 V HA 0.997 5.117 4.120 0.000 0.000 0.306 123 V C -0.343 175.637 176.094 -0.190 0.000 1.045 123 V CA -0.404 61.810 62.300 -0.143 0.000 0.905 123 V CB 1.601 33.356 31.823 -0.113 0.000 0.997 123 V HN 0.937 nan 8.190 nan 0.000 0.436 124 S N 1.997 117.604 115.700 -0.155 0.000 2.578 124 S HA 0.415 4.885 4.470 0.000 0.000 0.285 124 S C 0.573 175.106 174.600 -0.111 0.000 1.126 124 S CA 0.168 58.267 58.200 -0.169 0.000 0.878 124 S CB 2.030 65.146 63.200 -0.140 0.000 1.091 124 S HN 0.929 nan 8.310 nan 0.000 0.450 125 S N 2.456 118.085 115.700 -0.119 0.000 2.368 125 S HA 0.151 4.621 4.470 0.000 0.000 0.224 125 S C 0.573 175.199 174.600 0.043 0.000 1.029 125 S CA 0.821 59.016 58.200 -0.008 0.000 0.988 125 S CB -0.306 62.954 63.200 0.099 0.000 0.838 125 S HN 0.606 nan 8.310 nan 0.000 0.462 126 L N 2.782 124.046 121.223 0.069 0.000 2.257 126 L HA 0.373 4.713 4.340 0.000 0.000 0.290 126 L C -2.725 174.158 176.870 0.021 0.000 1.044 126 L CA -2.321 52.557 54.840 0.063 0.000 0.810 126 L CB 0.619 42.738 42.059 0.099 0.000 1.193 126 L HN -0.099 nan 8.230 nan 0.000 0.425 127 P HA 0.041 nan 4.420 nan 0.000 0.262 127 P C -2.325 174.977 177.300 0.003 0.000 1.182 127 P CA -0.373 62.727 63.100 0.000 0.000 0.761 127 P CB 0.082 31.786 31.700 0.007 0.000 0.795 128 P HA 0.313 nan 4.420 nan 0.000 0.292 128 P C -0.948 176.360 177.300 0.013 0.000 1.304 128 P CA -0.457 62.642 63.100 -0.002 0.000 0.848 128 P CB 1.301 32.984 31.700 -0.029 0.000 1.260 129 T N 0.964 115.532 114.554 0.023 0.000 2.824 129 T HA 0.460 4.810 4.350 0.000 0.000 0.280 129 T C 0.076 174.800 174.700 0.040 0.000 0.995 129 T CA -0.291 61.830 62.100 0.036 0.000 1.009 129 T CB 0.197 69.088 68.868 0.038 0.000 0.955 129 T HN 0.159 nan 8.240 nan 0.000 0.452 130 I N 3.770 124.373 120.570 0.056 0.000 2.412 130 I HA 0.521 4.691 4.170 0.000 0.000 0.296 130 I C -0.101 176.057 176.117 0.068 0.000 0.987 130 I CA -0.825 60.502 61.300 0.046 0.000 1.180 130 I CB 1.553 39.593 38.000 0.067 0.000 1.340 130 I HN 0.577 nan 8.210 nan 0.000 0.455 131 I N 4.456 125.035 120.570 0.016 0.000 2.533 131 I HA 0.294 4.464 4.170 0.000 0.000 0.290 131 I C -1.276 174.859 176.117 0.031 0.000 1.056 131 I CA -0.544 60.803 61.300 0.078 0.000 1.057 131 I CB 2.374 40.412 38.000 0.063 0.000 1.240 131 I HN 0.469 nan 8.210 nan 0.000 0.423 132 W N 5.916 127.300 121.300 0.140 0.000 2.520 132 W HA 0.523 5.183 4.660 0.000 0.000 0.323 132 W C -0.380 176.231 176.519 0.153 0.000 1.062 132 W CA -0.418 57.035 57.345 0.179 0.000 1.215 132 W CB 1.616 31.212 29.460 0.226 0.000 1.340 132 W HN 0.139 nan 8.180 nan 0.000 0.516 133 K N 2.256 122.888 120.400 0.386 0.000 2.318 133 K HA 0.369 4.690 4.320 0.000 0.000 0.249 133 K C -1.295 175.403 176.600 0.163 0.000 0.942 133 K CA -1.074 55.334 56.287 0.202 0.000 0.808 133 K CB 2.506 35.041 32.500 0.057 0.000 1.189 133 K HN 0.536 nan 8.250 nan 0.000 0.428 134 H N 2.489 121.467 119.070 -0.154 0.000 2.658 134 H HA 0.165 4.721 4.556 0.000 0.000 0.337 134 H C -0.763 174.398 175.328 -0.278 0.000 1.009 134 H CA -0.434 55.324 56.048 -0.484 0.000 1.231 134 H CB 0.674 30.112 29.762 -0.539 0.000 1.508 134 H HN 0.622 nan 8.280 nan 0.000 0.517 135 K N 3.446 123.643 120.400 -0.338 0.000 3.069 135 K HA -0.223 4.097 4.320 0.000 0.000 0.267 135 K C 0.814 177.300 176.600 -0.190 0.000 1.082 135 K CA 0.782 56.888 56.287 -0.302 0.000 0.782 135 K CB -1.429 30.799 32.500 -0.453 0.000 1.230 135 K HN 1.121 nan 8.250 nan 0.000 0.488 136 G N 0.249 108.967 108.800 -0.138 0.000 2.179 136 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 136 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 136 G C -0.044 174.803 174.900 -0.088 0.000 0.977 136 G CA 0.582 45.614 45.100 -0.113 0.000 0.641 136 G HN 0.435 nan 8.290 nan 0.000 0.533 137 R N 0.660 121.110 120.500 -0.084 0.000 2.494 137 R HA 0.417 4.757 4.340 0.000 0.000 0.305 137 R C -0.747 175.545 176.300 -0.013 0.000 0.959 137 R CA -0.768 55.296 56.100 -0.059 0.000 0.864 137 R CB 0.776 31.025 30.300 -0.086 0.000 1.159 137 R HN 0.091 nan 8.270 nan 0.000 0.446 138 D N 3.802 124.207 120.400 0.008 0.000 2.581 138 D HA -0.083 4.557 4.640 0.000 0.000 0.238 138 D C 1.525 177.848 176.300 0.038 0.000 1.145 138 D CA 0.247 54.278 54.000 0.052 0.000 0.866 138 D CB 1.247 42.072 40.800 0.042 0.000 1.151 138 D HN 0.444 nan 8.370 nan 0.000 0.500 139 V N 3.540 123.511 119.914 0.095 0.000 2.688 139 V HA -0.225 3.895 4.120 0.000 0.000 0.256 139 V C 2.136 178.190 176.094 -0.067 0.000 1.084 139 V CA 0.808 63.105 62.300 -0.006 0.000 1.103 139 V CB -0.558 31.358 31.823 0.155 0.000 0.688 139 V HN 0.539 nan 8.190 nan 0.000 0.480 140 I N 0.280 120.866 120.570 0.027 0.000 2.454 140 I HA -0.150 4.020 4.170 0.000 0.000 0.254 140 I C 2.433 178.538 176.117 -0.020 0.000 1.156 140 I CA 1.504 62.817 61.300 0.022 0.000 1.433 140 I CB -1.066 36.967 38.000 0.054 0.000 1.082 140 I HN 0.376 nan 8.210 nan 0.000 0.432 141 L N 0.242 121.445 121.223 -0.034 0.000 2.456 141 L HA -0.145 4.195 4.340 0.000 0.000 0.224 141 L C 2.247 179.074 176.870 -0.072 0.000 1.148 141 L CA 0.782 55.596 54.840 -0.043 0.000 0.825 141 L CB -0.458 41.577 42.059 -0.039 0.000 0.937 141 L HN 0.197 nan 8.230 nan 0.000 0.450 142 K N 0.492 120.814 120.400 -0.130 0.000 2.283 142 K HA -0.082 4.238 4.320 0.000 0.000 0.202 142 K C 0.460 177.004 176.600 -0.093 0.000 1.048 142 K CA 0.290 56.477 56.287 -0.167 0.000 0.948 142 K CB 0.022 32.291 32.500 -0.386 0.000 0.742 142 K HN 0.125 nan 8.250 nan 0.000 0.458 143 K N 1.581 121.945 120.400 -0.058 0.000 3.035 143 K HA -0.182 4.138 4.320 0.000 0.000 0.262 143 K C -0.642 175.961 176.600 0.005 0.000 1.024 143 K CA 0.677 56.955 56.287 -0.014 0.000 0.748 143 K CB -1.183 31.310 32.500 -0.011 0.000 1.247 143 K HN 0.225 nan 8.250 nan 0.000 0.482 144 D N 0.699 121.107 120.400 0.014 0.000 2.414 144 D HA 0.170 4.810 4.640 0.000 0.000 0.232 144 D C 1.232 177.630 176.300 0.163 0.000 1.070 144 D CA -0.369 53.687 54.000 0.093 0.000 0.839 144 D CB 1.428 42.304 40.800 0.127 0.000 1.079 144 D HN -0.036 nan 8.370 nan 0.000 0.521 145 V N 3.096 123.074 119.914 0.106 0.000 2.794 145 V HA -0.198 3.922 4.120 0.000 0.000 0.260 145 V C 1.904 178.049 176.094 0.085 0.000 1.103 145 V CA 1.195 63.545 62.300 0.084 0.000 1.125 145 V CB -0.735 31.116 31.823 0.046 0.000 0.702 145 V HN 0.425 nan 8.190 nan 0.000 0.494 146 R N -0.790 119.781 120.500 0.118 0.000 2.235 146 R HA 0.161 4.501 4.340 0.000 0.000 0.213 146 R C 0.058 176.292 176.300 -0.110 0.000 1.059 146 R CA 0.514 56.609 56.100 -0.008 0.000 0.997 146 R CB -0.140 30.128 30.300 -0.053 0.000 0.884 146 R HN 0.526 nan 8.270 nan 0.000 0.462 147 F N 1.061 120.978 119.950 -0.055 0.000 2.391 147 F HA 0.385 4.912 4.527 0.000 0.000 0.359 147 F C 0.180 175.949 175.800 -0.052 0.000 1.122 147 F CA -0.489 57.470 58.000 -0.068 0.000 1.120 147 F CB 0.797 39.780 39.000 -0.027 0.000 1.142 147 F HN -0.201 nan 8.300 nan 0.000 0.483 148 I N 3.998 124.578 120.570 0.017 0.000 2.534 148 I HA 0.286 4.456 4.170 0.000 0.000 0.288 148 I C -1.039 175.077 176.117 -0.002 0.000 1.077 148 I CA -1.017 60.296 61.300 0.021 0.000 1.051 148 I CB 2.120 40.113 38.000 -0.012 0.000 1.234 148 I HN 0.066 nan 8.210 nan 0.000 0.425 149 V N 6.772 126.727 119.914 0.068 0.000 2.432 149 V HA 0.283 4.403 4.120 0.000 0.000 0.271 149 V C 0.473 176.623 176.094 0.093 0.000 1.046 149 V CA -0.335 62.032 62.300 0.112 0.000 0.945 149 V CB 0.865 32.834 31.823 0.243 0.000 0.992 149 V HN 0.466 nan 8.190 nan 0.000 0.471 150 L N 3.938 125.210 121.223 0.081 0.000 2.466 150 L HA 0.247 4.587 4.340 0.000 0.000 0.257 150 L C 1.761 178.665 176.870 0.056 0.000 1.189 150 L CA -0.084 54.784 54.840 0.047 0.000 0.813 150 L CB 0.971 43.041 42.059 0.018 0.000 1.118 150 L HN 0.798 nan 8.230 nan 0.000 0.471 151 S N -0.401 115.307 115.700 0.013 0.000 2.507 151 S HA -0.120 4.350 4.470 0.000 0.000 0.235 151 S C 1.041 175.629 174.600 -0.020 0.000 0.988 151 S CA 0.830 59.035 58.200 0.008 0.000 0.944 151 S CB -0.555 62.641 63.200 -0.006 0.000 0.762 151 S HN 0.846 nan 8.310 nan 0.000 0.526 152 N N 1.269 119.917 118.700 -0.086 0.000 2.268 152 N HA 0.132 4.872 4.740 0.000 0.000 0.204 152 N C 0.006 175.472 175.510 -0.074 0.000 1.124 152 N CA 0.304 53.244 53.050 -0.183 0.000 0.838 152 N CB -1.101 37.113 38.487 -0.456 0.000 0.994 152 N HN 0.650 nan 8.380 nan 0.000 0.489 153 N N -2.232 116.538 118.700 0.118 0.000 2.984 153 N HA -0.198 4.542 4.740 0.000 0.000 0.227 153 N C -1.116 174.819 175.510 0.708 0.000 0.903 153 N CA 0.555 53.816 53.050 0.352 0.000 0.995 153 N CB -1.068 37.594 38.487 0.292 0.000 1.065 153 N HN 0.123 nan 8.380 nan 0.000 0.585 154 Y N 1.064 121.543 120.300 0.298 0.000 2.314 154 Y HA 0.429 4.979 4.550 0.000 0.000 0.334 154 Y C 0.511 176.377 175.900 -0.055 0.000 1.266 154 Y CA -0.740 57.491 58.100 0.218 0.000 1.391 154 Y CB 0.278 38.782 38.460 0.073 0.000 1.306 154 Y HN 0.040 nan 8.280 nan 0.000 0.558 155 L N 3.013 123.983 121.223 -0.421 0.000 2.287 155 L HA 0.362 4.702 4.340 0.000 0.000 0.287 155 L C -0.326 176.226 176.870 -0.531 0.000 1.022 155 L CA -0.517 53.846 54.840 -0.795 0.000 0.814 155 L CB 1.052 42.073 42.059 -1.730 0.000 1.217 155 L HN 0.682 nan 8.230 nan 0.000 0.420 156 Q N 5.147 124.732 119.800 -0.358 0.000 2.256 156 Q HA 0.538 4.878 4.340 0.000 0.000 0.254 156 Q C -1.374 174.328 176.000 -0.497 0.000 0.916 156 Q CA -0.394 55.199 55.803 -0.350 0.000 0.932 156 Q CB 1.091 29.707 28.738 -0.204 0.000 1.207 156 Q HN 0.782 nan 8.270 nan 0.000 0.426 157 I N 4.949 125.156 120.570 -0.606 0.000 2.521 157 I HA 0.334 4.504 4.170 0.000 0.000 0.277 157 I C -0.277 175.522 176.117 -0.530 0.000 1.054 157 I CA -0.755 60.075 61.300 -0.784 0.000 1.117 157 I CB 1.074 38.477 38.000 -0.995 0.000 1.217 157 I HN 0.509 nan 8.210 nan 0.000 0.469 158 R N 3.563 123.832 120.500 -0.385 0.000 2.590 158 R HA 0.167 4.507 4.340 0.000 0.000 0.274 158 R C 0.942 177.111 176.300 -0.219 0.000 1.061 158 R CA 0.209 56.163 56.100 -0.244 0.000 1.081 158 R CB 0.508 30.712 30.300 -0.160 0.000 0.984 158 R HN 0.897 nan 8.270 nan 0.000 0.448 159 G N 3.314 112.017 108.800 -0.162 0.000 2.395 159 G HA2 -0.294 3.666 3.960 0.000 0.000 0.292 159 G HA3 -0.294 3.666 3.960 0.000 0.000 0.292 159 G C 0.403 175.221 174.900 -0.137 0.000 0.953 159 G CA 0.241 45.270 45.100 -0.119 0.000 1.207 159 G HN 0.717 nan 8.290 nan 0.000 0.503 160 I N -0.583 119.868 120.570 -0.197 0.000 2.845 160 I HA 0.198 4.368 4.170 0.000 0.000 0.296 160 I C 0.816 176.879 176.117 -0.092 0.000 1.216 160 I CA 0.504 61.680 61.300 -0.206 0.000 1.438 160 I CB 0.240 38.053 38.000 -0.310 0.000 1.342 160 I HN 0.333 nan 8.210 nan 0.000 0.577 161 K N 6.635 127.007 120.400 -0.047 0.000 2.238 161 K HA 0.369 4.689 4.320 0.000 0.000 0.239 161 K C 0.454 177.073 176.600 0.032 0.000 0.987 161 K CA -0.959 55.330 56.287 0.005 0.000 0.857 161 K CB 1.456 33.974 32.500 0.030 0.000 1.154 161 K HN 0.427 nan 8.250 nan 0.000 0.439 162 K N 0.339 120.765 120.400 0.044 0.000 2.148 162 K HA -0.087 4.233 4.320 0.000 0.000 0.204 162 K C 1.412 178.064 176.600 0.087 0.000 1.050 162 K CA 1.362 57.686 56.287 0.062 0.000 0.942 162 K CB -0.033 32.498 32.500 0.052 0.000 0.724 162 K HN 0.525 nan 8.250 nan 0.000 0.446 163 T N 1.573 116.180 114.554 0.088 0.000 3.051 163 T HA -0.070 4.280 4.350 0.000 0.000 0.269 163 T C 0.892 175.701 174.700 0.181 0.000 1.127 163 T CA 1.024 63.193 62.100 0.115 0.000 1.107 163 T CB -0.067 68.858 68.868 0.095 0.000 0.898 163 T HN 0.163 nan 8.240 nan 0.000 0.517 164 D N 1.209 121.706 120.400 0.163 0.000 2.333 164 D HA 0.020 4.660 4.640 0.000 0.000 0.208 164 D C 1.192 177.605 176.300 0.188 0.000 0.984 164 D CA 0.202 54.317 54.000 0.192 0.000 0.873 164 D CB 0.010 40.876 40.800 0.110 0.000 0.935 164 D HN 0.706 nan 8.370 nan 0.000 0.521 165 E N 0.403 120.724 120.200 0.201 0.000 2.409 165 E HA 0.366 4.716 4.350 0.000 0.000 0.257 165 E C 0.662 177.478 176.600 0.359 0.000 1.150 165 E CA -0.318 56.234 56.400 0.252 0.000 0.942 165 E CB 1.012 30.817 29.700 0.176 0.000 0.979 165 E HN 0.031 nan 8.360 nan 0.000 0.447 166 G N 0.304 109.313 108.800 0.349 0.000 2.302 166 G HA2 -0.026 3.934 3.960 0.000 0.000 0.276 166 G HA3 -0.026 3.934 3.960 0.000 0.000 0.276 166 G C -1.025 174.053 174.900 0.297 0.000 1.316 166 G CA -0.386 44.893 45.100 0.298 0.000 0.988 166 G HN 0.573 nan 8.290 nan 0.000 0.479 167 T N 1.312 115.972 114.554 0.176 0.000 2.729 167 T HA 0.553 4.903 4.350 0.000 0.000 0.296 167 T C -0.957 173.811 174.700 0.113 0.000 0.928 167 T CA 0.486 62.681 62.100 0.158 0.000 1.045 167 T CB 0.336 69.245 68.868 0.067 0.000 0.902 167 T HN 0.382 nan 8.240 nan 0.000 0.500 168 Y N 2.190 122.641 120.300 0.251 0.000 2.341 168 Y HA 0.495 5.045 4.550 0.000 0.000 0.337 168 Y C 0.634 176.701 175.900 0.279 0.000 1.014 168 Y CA -1.058 57.241 58.100 0.330 0.000 1.111 168 Y CB 1.349 40.044 38.460 0.391 0.000 1.194 168 Y HN 0.445 nan 8.280 nan 0.000 0.462 169 R N 2.758 123.446 120.500 0.313 0.000 2.387 169 R HA 0.561 4.901 4.340 0.000 0.000 0.314 169 R C -1.485 174.747 176.300 -0.113 0.000 0.958 169 R CA -0.512 55.641 56.100 0.089 0.000 0.846 169 R CB 0.854 31.130 30.300 -0.040 0.000 1.147 169 R HN 0.839 nan 8.270 nan 0.000 0.447 170 c N 4.957 123.304 118.600 -0.422 0.000 2.225 170 c HA 0.342 4.912 4.570 0.000 0.000 0.328 170 c C -0.172 173.743 174.090 -0.292 0.000 1.187 170 c CA -0.318 55.471 56.329 -0.900 0.000 1.665 170 c CB -0.236 41.697 42.510 -0.963 0.000 2.253 170 c HN 0.888 nan 8.230 nan 0.000 0.497 171 E N 3.951 124.045 120.200 -0.177 0.000 2.158 171 E HA 0.572 4.922 4.350 0.000 0.000 0.271 171 E C -0.087 176.573 176.600 0.101 0.000 0.911 171 E CA -0.265 56.178 56.400 0.070 0.000 0.767 171 E CB 1.542 31.260 29.700 0.031 0.000 1.120 171 E HN 0.898 nan 8.360 nan 0.000 0.405 172 G N 4.069 112.996 108.800 0.213 0.000 2.415 172 G HA2 0.539 4.499 3.960 0.000 0.000 0.327 172 G HA3 0.539 4.499 3.960 0.000 0.000 0.327 172 G C -0.752 174.196 174.900 0.080 0.000 1.182 172 G CA -0.573 44.584 45.100 0.096 0.000 0.924 172 G HN 0.470 nan 8.290 nan 0.000 0.470 173 R N 1.326 121.856 120.500 0.049 0.000 2.673 173 R HA 0.421 4.761 4.340 0.000 0.000 0.281 173 R C -1.033 175.288 176.300 0.034 0.000 0.991 173 R CA -0.851 55.278 56.100 0.048 0.000 0.896 173 R CB 2.711 33.041 30.300 0.050 0.000 1.201 173 R HN 0.414 nan 8.270 nan 0.000 0.457 174 I N 4.563 125.155 120.570 0.036 0.000 2.503 174 I HA 0.093 4.263 4.170 0.000 0.000 0.277 174 I C 1.459 177.595 176.117 0.033 0.000 1.078 174 I CA -0.190 61.130 61.300 0.034 0.000 1.184 174 I CB 1.000 39.025 38.000 0.041 0.000 1.353 174 I HN 0.566 nan 8.210 nan 0.000 0.490 175 L N 3.949 125.190 121.223 0.029 0.000 1.976 175 L HA -0.303 4.037 4.340 0.000 0.000 0.223 175 L C 2.706 179.589 176.870 0.022 0.000 1.081 175 L CA 2.179 57.035 54.840 0.026 0.000 0.784 175 L CB -0.616 41.457 42.059 0.024 0.000 0.896 175 L HN 0.713 nan 8.230 nan 0.000 0.438 176 A N -0.453 122.379 122.820 0.020 0.000 2.076 176 A HA -0.178 4.142 4.320 0.000 0.000 0.220 176 A C 2.227 179.819 177.584 0.013 0.000 1.160 176 A CA 1.618 53.664 52.037 0.015 0.000 0.653 176 A CB -0.447 18.561 19.000 0.013 0.000 0.801 176 A HN 0.471 nan 8.150 nan 0.000 0.455 177 R N -2.273 118.238 120.500 0.019 0.000 2.437 177 R HA 0.263 4.603 4.340 0.000 0.000 0.257 177 R C 1.225 177.539 176.300 0.023 0.000 0.927 177 R CA 0.464 56.574 56.100 0.017 0.000 1.078 177 R CB 0.248 30.560 30.300 0.019 0.000 1.161 177 R HN 0.596 nan 8.270 nan 0.000 0.529 178 G N 1.862 110.679 108.800 0.027 0.000 2.166 178 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 178 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 178 G C -0.153 174.772 174.900 0.043 0.000 0.986 178 G CA 0.199 45.318 45.100 0.032 0.000 0.683 178 G HN 0.259 nan 8.290 nan 0.000 0.527 179 E N -0.267 119.962 120.200 0.048 0.000 2.344 179 E HA 0.548 4.898 4.350 0.000 0.000 0.270 179 E C 0.249 176.887 176.600 0.064 0.000 1.021 179 E CA -0.067 56.369 56.400 0.060 0.000 0.887 179 E CB 1.937 31.679 29.700 0.070 0.000 0.997 179 E HN 0.567 nan 8.360 nan 0.000 0.429 180 I N 2.575 123.193 120.570 0.080 0.000 2.752 180 I HA 0.352 4.522 4.170 0.000 0.000 0.295 180 I C -1.547 174.655 176.117 0.143 0.000 1.219 180 I CA -0.589 60.778 61.300 0.112 0.000 1.030 180 I CB 2.110 40.184 38.000 0.124 0.000 1.259 180 I HN 0.303 nan 8.210 nan 0.000 0.423 181 N N 5.609 124.431 118.700 0.203 0.000 2.405 181 N HA 0.624 5.364 4.740 0.000 0.000 0.274 181 N C -1.772 174.024 175.510 0.476 0.000 1.170 181 N CA -0.290 52.911 53.050 0.251 0.000 0.848 181 N CB 2.162 40.769 38.487 0.201 0.000 1.629 181 N HN 0.534 nan 8.380 nan 0.000 0.481 182 F N -0.411 119.677 119.950 0.229 0.000 2.715 182 F HA 0.818 5.345 4.527 0.000 0.000 0.318 182 F C -1.189 174.207 175.800 -0.672 0.000 1.141 182 F CA -0.940 56.969 58.000 -0.152 0.000 0.950 182 F CB 1.268 40.210 39.000 -0.096 0.000 1.374 182 F HN 0.326 nan 8.300 nan 0.000 0.477 183 K N 0.965 121.040 120.400 -0.541 0.000 2.553 183 K HA 0.369 4.689 4.320 0.000 0.000 0.250 183 K C -2.296 174.254 176.600 -0.083 0.000 0.953 183 K CA -0.375 55.603 56.287 -0.514 0.000 0.800 183 K CB 1.397 33.326 32.500 -0.952 0.000 1.243 183 K HN 0.652 nan 8.250 nan 0.000 0.435 184 D N 4.044 124.486 120.400 0.070 0.000 2.249 184 D HA 0.340 4.980 4.640 0.000 0.000 0.246 184 D C -0.260 176.101 176.300 0.102 0.000 1.114 184 D CA 0.021 54.091 54.000 0.117 0.000 0.854 184 D CB 0.932 41.814 40.800 0.137 0.000 1.132 184 D HN 0.469 nan 8.370 nan 0.000 0.461 185 I N 2.145 122.826 120.570 0.184 0.000 2.406 185 I HA 0.085 4.255 4.170 0.000 0.000 0.290 185 I C -0.076 176.189 176.117 0.247 0.000 0.999 185 I CA -0.873 60.549 61.300 0.203 0.000 1.124 185 I CB 1.878 40.043 38.000 0.275 0.000 1.289 185 I HN -0.023 nan 8.210 nan 0.000 0.441 186 Q N 5.096 125.002 119.800 0.175 0.000 2.337 186 Q HA 0.331 4.671 4.340 0.000 0.000 0.255 186 Q C -1.012 175.101 176.000 0.189 0.000 0.997 186 Q CA -0.135 55.774 55.803 0.178 0.000 0.925 186 Q CB 1.173 29.978 28.738 0.111 0.000 1.212 186 Q HN 0.435 nan 8.270 nan 0.000 0.436 187 V N 6.436 126.513 119.914 0.271 0.000 2.406 187 V HA 0.401 4.521 4.120 0.000 0.000 0.272 187 V C 0.088 176.306 176.094 0.206 0.000 1.043 187 V CA -0.356 62.092 62.300 0.246 0.000 0.915 187 V CB 0.905 32.850 31.823 0.204 0.000 0.988 187 V HN 0.682 nan 8.190 nan 0.000 0.466 188 I N 5.500 126.169 120.570 0.165 0.000 2.433 188 I HA 0.597 4.767 4.170 0.000 0.000 0.292 188 I C -0.295 175.905 176.117 0.139 0.000 1.001 188 I CA -0.553 60.817 61.300 0.117 0.000 1.119 188 I CB 2.012 40.042 38.000 0.049 0.000 1.289 188 I HN 0.299 nan 8.210 nan 0.000 0.438 189 V N 0.000 119.983 119.914 0.115 0.000 2.409 189 V HA 0.000 4.120 4.120 0.000 0.000 0.244 189 V CA 0.000 62.364 62.300 0.106 0.000 1.235 189 V CB 0.000 31.877 31.823 0.090 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556