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 2fl2_1_A DATA FIRST_RESID 18 DATA SEQUENCE NIQVVVRCRP FNLAERKASA HSIVECDPVR KEVSVRTGGL ADKSSRKTYT DATA SEQUENCE FDMVFGASTK QIDVYRSVVC PILDEVIMGY NCTIFAYGQT GTGKTFTMEG DATA SEQUENCE ERSPNEEYTW EEDPLAGIIP RTLHQIFEKL TDNGTEFSVK VSLLEIYNEE DATA SEQUENCE LFDLLNPSSD VSERLQMFDD PRNKRGVIIK GLEEITVHNK DEVYQILEKG DATA SEQUENCE AAKRTTAATL MNAYSSRSHS VFSVTIHMKE TTIDGEELVK IGKLNLVDLA DATA SEQUENCE GSENXXXXXX XXXXXXXXXN INQSLLTLGR VITALVERTP HVPYRESKLT DATA SEQUENCE RILQDSLGGR TRTSIIATIS PASLNLEETL STLEYAHRAK NILNK 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.505 175.510 -0.008 0.000 1.280 18 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 18 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 19 I N 3.055 123.623 120.570 -0.004 0.000 2.587 19 I HA 0.016 4.186 4.170 0.000 0.000 0.284 19 I C -0.077 176.054 176.117 0.024 0.000 1.134 19 I CA 0.540 61.850 61.300 0.017 0.000 1.410 19 I CB 0.686 38.697 38.000 0.018 0.000 1.392 19 I HN 0.310 nan 8.210 nan 0.000 0.545 20 Q N 5.626 125.451 119.800 0.041 0.000 2.279 20 Q HA 0.436 4.776 4.340 0.000 0.000 0.256 20 Q C -0.941 175.110 176.000 0.085 0.000 0.937 20 Q CA -0.427 55.409 55.803 0.055 0.000 0.933 20 Q CB 2.272 31.037 28.738 0.045 0.000 1.189 20 Q HN 0.417 nan 8.270 nan 0.000 0.417 21 V N 3.445 123.426 119.914 0.112 0.000 2.540 21 V HA 0.468 4.588 4.120 0.000 0.000 0.302 21 V C -0.258 175.916 176.094 0.134 0.000 1.035 21 V CA -0.739 61.642 62.300 0.134 0.000 0.873 21 V CB 1.870 33.798 31.823 0.176 0.000 0.992 21 V HN 0.627 nan 8.190 nan 0.000 0.428 22 V N 3.561 123.517 119.914 0.070 0.000 2.960 22 V HA 0.868 4.988 4.120 0.000 0.000 0.315 22 V C -0.697 175.330 176.094 -0.113 0.000 1.087 22 V CA -0.700 61.613 62.300 0.022 0.000 0.982 22 V CB 2.142 34.058 31.823 0.155 0.000 1.039 22 V HN 0.473 nan 8.190 nan 0.000 0.437 23 V N 3.363 123.146 119.914 -0.217 0.000 2.513 23 V HA 0.672 4.792 4.120 0.000 0.000 0.299 23 V C -0.050 176.037 176.094 -0.010 0.000 1.035 23 V CA -0.624 61.518 62.300 -0.262 0.000 0.889 23 V CB 1.692 33.170 31.823 -0.574 0.000 0.988 23 V HN 1.058 nan 8.190 nan 0.000 0.440 24 R N 2.980 123.492 120.500 0.021 0.000 2.502 24 R HA 0.559 4.900 4.340 0.000 0.000 0.300 24 R C -1.331 174.981 176.300 0.021 0.000 0.984 24 R CA -0.340 55.818 56.100 0.097 0.000 0.882 24 R CB 1.446 31.813 30.300 0.110 0.000 1.180 24 R HN 0.789 nan 8.270 nan 0.000 0.444 25 C N 5.753 125.062 119.300 0.014 0.000 2.307 25 C HA 0.520 4.980 4.460 0.000 0.000 0.340 25 C C 0.407 175.361 174.990 -0.060 0.000 1.275 25 C CA -0.661 58.331 59.018 -0.043 0.000 1.811 25 C CB 0.091 27.797 27.740 -0.057 0.000 2.372 25 C HN 0.988 nan 8.230 nan 0.000 0.531 26 R N 7.022 127.461 120.500 -0.102 0.000 2.528 26 R HA 0.707 5.047 4.340 0.000 0.000 0.271 26 R C -2.649 173.537 176.300 -0.191 0.000 1.056 26 R CA -0.963 55.058 56.100 -0.131 0.000 1.117 26 R CB 0.335 30.547 30.300 -0.148 0.000 1.085 26 R HN 0.527 nan 8.270 nan 0.000 0.530 27 P HA 0.103 nan 4.420 nan 0.000 0.284 27 P C -0.784 176.431 177.300 -0.142 0.000 1.258 27 P CA -0.513 62.488 63.100 -0.165 0.000 0.824 27 P CB 0.584 32.238 31.700 -0.076 0.000 1.038 28 F N 1.963 121.884 119.950 -0.048 0.000 2.635 28 F HA -0.095 4.432 4.527 0.000 0.000 0.379 28 F C 1.734 177.500 175.800 -0.058 0.000 1.094 28 F CA 0.350 58.319 58.000 -0.051 0.000 1.300 28 F CB -0.019 38.956 39.000 -0.042 0.000 1.035 28 F HN 0.411 nan 8.300 nan 0.000 0.581 29 N N 2.407 121.200 118.700 0.155 0.000 2.413 29 N HA 0.212 4.953 4.740 0.000 0.000 0.266 29 N C 0.630 176.169 175.510 0.048 0.000 1.238 29 N CA -0.761 52.321 53.050 0.054 0.000 0.972 29 N CB 0.373 38.871 38.487 0.018 0.000 1.210 29 N HN 0.513 nan 8.380 nan 0.000 0.547 30 L N -0.109 121.124 121.223 0.016 0.000 2.013 30 L HA -0.148 4.192 4.340 0.000 0.000 0.212 30 L C 2.167 179.034 176.870 -0.005 0.000 1.073 30 L CA 2.346 57.190 54.840 0.005 0.000 0.753 30 L CB -1.310 40.749 42.059 0.000 0.000 0.890 30 L HN 0.795 nan 8.230 nan 0.000 0.432 31 A N -0.986 121.833 122.820 -0.003 0.000 1.940 31 A HA -0.265 4.055 4.320 0.000 0.000 0.219 31 A C 2.170 179.736 177.584 -0.029 0.000 1.176 31 A CA 2.075 54.105 52.037 -0.012 0.000 0.631 31 A CB -0.652 18.345 19.000 -0.005 0.000 0.814 31 A HN 0.660 nan 8.150 nan 0.000 0.446 32 E N -1.016 119.172 120.200 -0.021 0.000 2.216 32 E HA -0.088 4.262 4.350 0.000 0.000 0.192 32 E C 2.302 178.789 176.600 -0.187 0.000 0.988 32 E CA 0.344 56.692 56.400 -0.088 0.000 0.834 32 E CB -0.024 29.691 29.700 0.025 0.000 0.772 32 E HN 0.369 nan 8.360 nan 0.000 0.479 33 R N 1.462 121.899 120.500 -0.105 0.000 2.061 33 R HA -0.128 4.212 4.340 0.000 0.000 0.230 33 R C 2.282 178.525 176.300 -0.095 0.000 1.140 33 R CA 1.496 57.532 56.100 -0.107 0.000 0.940 33 R CB -0.665 29.613 30.300 -0.037 0.000 0.839 33 R HN 0.253 nan 8.270 nan 0.000 0.429 34 K N 0.481 120.843 120.400 -0.063 0.000 2.209 34 K HA 0.011 4.331 4.320 0.000 0.000 0.204 34 K C 1.613 178.177 176.600 -0.061 0.000 1.048 34 K CA 1.615 57.872 56.287 -0.050 0.000 0.940 34 K CB -0.097 32.383 32.500 -0.033 0.000 0.729 34 K HN 0.064 nan 8.250 nan 0.000 0.451 35 A N 1.746 124.517 122.820 -0.083 0.000 2.251 35 A HA 0.085 4.406 4.320 0.000 0.000 0.209 35 A C 0.402 177.914 177.584 -0.120 0.000 1.187 35 A CA 0.293 52.278 52.037 -0.086 0.000 0.823 35 A CB -0.383 18.566 19.000 -0.085 0.000 0.846 35 A HN 0.515 nan 8.150 nan 0.000 0.486 36 S N -1.702 113.911 115.700 -0.146 0.000 3.275 36 S HA -0.009 4.461 4.470 0.000 0.000 0.385 36 S C 0.149 174.609 174.600 -0.234 0.000 0.887 36 S CA 0.111 58.210 58.200 -0.169 0.000 1.346 36 S CB -2.335 60.812 63.200 -0.090 0.000 0.955 36 S HN 1.944 nan 8.310 nan 0.000 0.587 37 A N 2.601 125.143 122.820 -0.464 0.000 2.310 37 A HA 0.699 5.019 4.320 0.000 0.000 0.299 37 A C 0.231 177.482 177.584 -0.554 0.000 1.147 37 A CA -0.427 51.237 52.037 -0.621 0.000 0.818 37 A CB 0.218 18.654 19.000 -0.940 0.000 1.096 37 A HN 1.405 nan 8.150 nan 0.000 0.495 38 H N 0.302 119.270 119.070 -0.170 0.000 2.517 38 H HA 0.613 5.169 4.556 0.000 0.000 0.317 38 H C 0.036 175.506 175.328 0.237 0.000 1.080 38 H CA -0.137 55.916 56.048 0.009 0.000 1.301 38 H CB 1.038 30.811 29.762 0.018 0.000 1.425 38 H HN 0.367 nan 8.280 nan 0.000 0.471 39 S N 2.949 118.926 115.700 0.462 0.000 2.528 39 S HA 0.138 4.608 4.470 0.000 0.000 0.277 39 S C 1.168 175.938 174.600 0.283 0.000 1.297 39 S CA -0.725 57.737 58.200 0.437 0.000 1.052 39 S CB -0.196 63.186 63.200 0.304 0.000 0.917 39 S HN 0.775 nan 8.310 nan 0.000 0.492 40 I N 2.781 123.477 120.570 0.210 0.000 3.883 40 I HA 0.443 4.613 4.170 0.000 0.000 0.326 40 I C -0.578 175.601 176.117 0.102 0.000 1.283 40 I CA -0.292 61.109 61.300 0.169 0.000 1.161 40 I CB 0.346 38.443 38.000 0.161 0.000 1.012 40 I HN 0.219 nan 8.210 nan 0.000 0.421 41 V N 1.771 121.726 119.914 0.068 0.000 2.495 41 V HA 0.457 4.577 4.120 0.000 0.000 0.298 41 V C -0.534 175.584 176.094 0.041 0.000 1.031 41 V CA -0.384 61.941 62.300 0.041 0.000 0.871 41 V CB 1.871 33.688 31.823 -0.009 0.000 0.988 41 V HN 0.264 nan 8.190 nan 0.000 0.432 42 E N 2.780 123.011 120.200 0.052 0.000 2.246 42 E HA 0.491 4.841 4.350 0.000 0.000 0.266 42 E C -1.513 175.116 176.600 0.049 0.000 0.880 42 E CA -0.484 55.945 56.400 0.048 0.000 0.762 42 E CB 2.018 31.749 29.700 0.053 0.000 1.180 42 E HN 0.660 nan 8.360 nan 0.000 0.416 43 C N 1.754 121.077 119.300 0.038 0.000 2.391 43 C HA 0.451 4.912 4.460 0.000 0.000 0.339 43 C C -0.075 174.932 174.990 0.029 0.000 1.205 43 C CA -0.595 58.444 59.018 0.035 0.000 1.937 43 C CB 0.690 28.444 27.740 0.024 0.000 2.341 43 C HN 0.693 nan 8.230 nan 0.000 0.516 44 D N 1.882 122.298 120.400 0.026 0.000 2.443 44 D HA 0.282 4.922 4.640 0.000 0.000 0.281 44 D C -1.812 174.485 176.300 -0.005 0.000 1.210 44 D CA -1.526 52.483 54.000 0.016 0.000 0.875 44 D CB 1.088 41.902 40.800 0.023 0.000 1.125 44 D HN 0.141 nan 8.370 nan 0.000 0.503 45 P HA -0.195 nan 4.420 nan 0.000 0.215 45 P C 1.661 178.928 177.300 -0.055 0.000 1.163 45 P CA 0.578 63.631 63.100 -0.078 0.000 0.894 45 P CB 0.465 32.123 31.700 -0.069 0.000 0.791 46 V N -0.387 119.513 119.914 -0.024 0.000 2.469 46 V HA -0.223 3.898 4.120 0.000 0.000 0.251 46 V C 1.819 177.907 176.094 -0.011 0.000 1.064 46 V CA 1.921 64.213 62.300 -0.014 0.000 1.066 46 V CB -0.677 31.145 31.823 -0.003 0.000 0.667 46 V HN 0.054 nan 8.190 nan 0.000 0.461 47 R N -0.445 120.052 120.500 -0.005 0.000 2.427 47 R HA 0.188 4.529 4.340 0.000 0.000 0.262 47 R C 0.319 176.625 176.300 0.011 0.000 0.943 47 R CA -0.206 55.896 56.100 0.002 0.000 1.081 47 R CB 0.252 30.556 30.300 0.006 0.000 1.166 47 R HN 0.280 nan 8.270 nan 0.000 0.534 48 K N 1.209 121.611 120.400 0.004 0.000 3.035 48 K HA -0.236 4.085 4.320 0.000 0.000 0.262 48 K C -0.433 176.226 176.600 0.098 0.000 1.024 48 K CA 1.033 57.339 56.287 0.031 0.000 0.748 48 K CB -1.579 30.943 32.500 0.037 0.000 1.247 48 K HN 0.513 nan 8.250 nan 0.000 0.482 49 E N 0.153 120.405 120.200 0.087 0.000 2.266 49 E HA 0.525 4.875 4.350 0.000 0.000 0.268 49 E C -1.397 175.294 176.600 0.151 0.000 0.879 49 E CA -0.803 55.674 56.400 0.128 0.000 0.762 49 E CB 2.384 32.123 29.700 0.064 0.000 1.199 49 E HN 0.031 nan 8.360 nan 0.000 0.422 50 V N 2.723 122.779 119.914 0.237 0.000 2.588 50 V HA 0.545 4.665 4.120 0.000 0.000 0.304 50 V C -1.207 175.023 176.094 0.225 0.000 1.042 50 V CA -0.284 62.142 62.300 0.210 0.000 0.877 50 V CB 1.938 33.895 31.823 0.223 0.000 0.996 50 V HN 0.614 nan 8.190 nan 0.000 0.425 51 S N 4.718 120.506 115.700 0.147 0.000 2.482 51 S HA 0.833 5.303 4.470 0.000 0.000 0.303 51 S C -1.094 173.579 174.600 0.122 0.000 1.091 51 S CA -0.486 57.786 58.200 0.121 0.000 1.057 51 S CB 1.561 64.800 63.200 0.066 0.000 1.031 51 S HN 0.782 nan 8.310 nan 0.000 0.485 52 V N 5.418 125.414 119.914 0.137 0.000 2.540 52 V HA 0.510 4.630 4.120 0.000 0.000 0.302 52 V C 0.212 176.361 176.094 0.091 0.000 1.035 52 V CA -0.963 61.411 62.300 0.123 0.000 0.873 52 V CB 1.596 33.518 31.823 0.165 0.000 0.992 52 V HN 0.875 nan 8.190 nan 0.000 0.428 53 R N 2.376 122.926 120.500 0.084 0.000 2.291 53 R HA 0.186 4.526 4.340 0.000 0.000 0.333 53 R C 1.191 177.534 176.300 0.071 0.000 1.082 53 R CA 0.646 56.788 56.100 0.069 0.000 0.948 53 R CB 0.727 31.074 30.300 0.078 0.000 1.009 53 R HN 0.978 nan 8.270 nan 0.000 0.460 54 T N -0.015 114.573 114.554 0.056 0.000 3.037 54 T HA 0.107 4.457 4.350 0.000 0.000 0.252 54 T C 1.427 176.153 174.700 0.042 0.000 1.073 54 T CA 0.586 62.718 62.100 0.054 0.000 1.091 54 T CB 0.607 69.504 68.868 0.048 0.000 0.935 54 T HN 0.557 nan 8.240 nan 0.000 0.488 55 G N 0.611 109.430 108.800 0.031 0.000 2.673 55 G HA2 0.525 4.485 3.960 0.000 0.000 0.208 55 G HA3 0.525 4.485 3.960 0.000 0.000 0.208 55 G C 0.786 175.697 174.900 0.019 0.000 1.128 55 G CA 0.090 45.204 45.100 0.022 0.000 0.805 55 G HN 1.183 nan 8.290 nan 0.000 0.526 56 G N -0.492 108.317 108.800 0.014 0.000 2.742 56 G HA2 0.342 4.303 3.960 0.000 0.000 0.686 56 G HA3 0.342 4.303 3.960 0.000 0.000 0.686 56 G C -0.661 174.220 174.900 -0.032 0.000 1.220 56 G CA -0.529 44.567 45.100 -0.007 0.000 0.783 56 G HN 1.187 nan 8.290 nan 0.000 0.646 57 L N -0.839 120.339 121.223 -0.074 0.000 1.161 57 L HA 0.075 4.415 4.340 0.000 0.000 0.421 57 L C 1.155 177.986 176.870 -0.065 0.000 1.003 57 L CA 0.365 55.160 54.840 -0.077 0.000 1.159 57 L CB -1.163 40.871 42.059 -0.042 0.000 1.272 57 L HN 2.267 nan 8.230 nan 0.000 0.727 58 A N 2.377 125.151 122.820 -0.076 0.000 2.147 58 A HA 0.004 4.324 4.320 0.000 0.000 0.211 58 A C 1.427 178.997 177.584 -0.023 0.000 1.160 58 A CA 1.177 53.189 52.037 -0.042 0.000 0.781 58 A CB -0.165 18.809 19.000 -0.042 0.000 0.842 58 A HN 0.887 nan 8.150 nan 0.000 0.475 59 D N -0.698 119.685 120.400 -0.028 0.000 2.249 59 D HA 0.030 4.670 4.640 0.000 0.000 0.205 59 D C 0.626 176.918 176.300 -0.014 0.000 0.962 59 D CA 0.889 54.878 54.000 -0.018 0.000 0.860 59 D CB 0.103 40.891 40.800 -0.020 0.000 0.955 59 D HN 0.287 nan 8.370 nan 0.000 0.505 60 K N -0.440 119.950 120.400 -0.016 0.000 2.580 60 K HA 0.390 4.710 4.320 0.000 0.000 0.258 60 K C -1.863 174.730 176.600 -0.012 0.000 0.936 60 K CA -0.459 55.821 56.287 -0.012 0.000 0.852 60 K CB 1.279 33.772 32.500 -0.011 0.000 1.329 60 K HN 0.107 nan 8.250 nan 0.000 0.430 61 S N 0.767 116.463 115.700 -0.007 0.000 2.636 61 S HA 0.419 4.889 4.470 0.000 0.000 0.266 61 S C -1.440 173.159 174.600 -0.001 0.000 1.147 61 S CA -0.907 57.290 58.200 -0.004 0.000 0.815 61 S CB 1.434 64.633 63.200 -0.001 0.000 1.119 61 S HN 0.456 nan 8.310 nan 0.000 0.470 62 S N -0.309 115.393 115.700 0.003 0.000 2.608 62 S HA 0.815 5.285 4.470 0.000 0.000 0.291 62 S C -0.811 173.793 174.600 0.007 0.000 1.146 62 S CA -0.723 57.478 58.200 0.001 0.000 1.043 62 S CB 0.492 63.693 63.200 0.002 0.000 1.037 62 S HN 0.700 nan 8.310 nan 0.000 0.520 63 R N 1.591 122.090 120.500 -0.001 0.000 2.707 63 R HA 0.480 4.820 4.340 0.000 0.000 0.272 63 R C -1.701 174.585 176.300 -0.022 0.000 1.011 63 R CA -1.097 55.006 56.100 0.004 0.000 0.893 63 R CB 1.514 31.818 30.300 0.007 0.000 1.233 63 R HN 0.374 nan 8.270 nan 0.000 0.464 64 K N 0.588 120.982 120.400 -0.009 0.000 2.244 64 K HA 0.447 4.767 4.320 0.000 0.000 0.260 64 K C -1.060 175.461 176.600 -0.131 0.000 0.951 64 K CA -0.171 56.060 56.287 -0.093 0.000 0.826 64 K CB 2.268 34.770 32.500 0.002 0.000 1.108 64 K HN 0.428 nan 8.250 nan 0.000 0.433 65 T N 2.946 117.295 114.554 -0.343 0.000 2.841 65 T HA 0.574 4.925 4.350 0.000 0.000 0.283 65 T C -1.450 172.916 174.700 -0.556 0.000 1.000 65 T CA -0.513 61.427 62.100 -0.267 0.000 0.977 65 T CB 0.338 69.117 68.868 -0.149 0.000 0.979 65 T HN 0.282 nan 8.240 nan 0.000 0.446 66 Y N 0.570 120.814 120.300 -0.093 0.000 2.512 66 Y HA 0.565 5.115 4.550 0.000 0.000 0.348 66 Y C 0.492 176.256 175.900 -0.226 0.000 0.990 66 Y CA -0.997 56.937 58.100 -0.278 0.000 1.033 66 Y CB 2.103 40.403 38.460 -0.268 0.000 1.259 66 Y HN 0.405 nan 8.280 nan 0.000 0.461 67 T N 3.771 118.191 114.554 -0.224 0.000 2.792 67 T HA 0.657 5.007 4.350 0.000 0.000 0.280 67 T C -1.002 173.523 174.700 -0.292 0.000 0.990 67 T CA -0.485 61.550 62.100 -0.108 0.000 0.960 67 T CB 0.272 69.115 68.868 -0.040 0.000 0.939 67 T HN 0.332 nan 8.240 nan 0.000 0.439 68 F N 0.276 120.290 119.950 0.107 0.000 2.712 68 F HA 0.428 4.956 4.527 0.000 0.000 0.367 68 F C 1.600 177.411 175.800 0.019 0.000 1.132 68 F CA -1.139 56.906 58.000 0.076 0.000 1.066 68 F CB 0.837 39.876 39.000 0.064 0.000 1.416 68 F HN 0.453 nan 8.300 nan 0.000 0.515 69 D N 0.090 120.624 120.400 0.223 0.000 2.224 69 D HA 0.014 4.654 4.640 0.000 0.000 0.205 69 D C 0.080 176.410 176.300 0.049 0.000 0.965 69 D CA 1.688 55.748 54.000 0.100 0.000 0.852 69 D CB 0.362 41.210 40.800 0.080 0.000 0.947 69 D HN 0.226 nan 8.370 nan 0.000 0.494 70 M N 0.210 119.832 119.600 0.037 0.000 2.373 70 M HA 0.158 4.638 4.480 0.000 0.000 0.290 70 M C -1.538 174.611 176.300 -0.251 0.000 1.143 70 M CA -0.641 54.568 55.300 -0.152 0.000 0.949 70 M CB 3.487 35.978 32.600 -0.181 0.000 1.756 70 M HN -0.315 nan 8.290 nan 0.000 0.494 71 V N -0.527 119.141 119.914 -0.410 0.000 2.588 71 V HA 0.761 4.881 4.120 0.000 0.000 0.304 71 V C -1.481 174.286 176.094 -0.546 0.000 1.042 71 V CA -0.576 61.523 62.300 -0.334 0.000 0.877 71 V CB 1.756 33.523 31.823 -0.093 0.000 0.996 71 V HN 0.672 nan 8.190 nan 0.000 0.425 72 F N 2.914 122.860 119.950 -0.006 0.000 2.427 72 F HA 0.833 5.360 4.527 0.000 0.000 0.348 72 F C 1.072 176.866 175.800 -0.010 0.000 1.125 72 F CA -0.177 57.824 58.000 0.000 0.000 0.989 72 F CB 1.962 40.964 39.000 0.003 0.000 1.165 72 F HN 0.893 nan 8.300 nan 0.000 0.442 73 G N 0.961 109.846 108.800 0.142 0.000 2.588 73 G HA2 0.414 4.374 3.960 0.000 0.000 0.278 73 G HA3 0.414 4.374 3.960 0.000 0.000 0.278 73 G C 0.950 175.888 174.900 0.064 0.000 1.307 73 G CA -0.157 44.986 45.100 0.073 0.000 1.016 73 G HN 0.822 nan 8.290 nan 0.000 0.503 74 A N -0.469 122.358 122.820 0.011 0.000 1.978 74 A HA -0.086 4.235 4.320 0.000 0.000 0.220 74 A C 2.579 180.171 177.584 0.012 0.000 1.170 74 A CA 2.669 54.696 52.037 -0.017 0.000 0.636 74 A CB -0.734 18.230 19.000 -0.060 0.000 0.810 74 A HN 1.272 nan 8.150 nan 0.000 0.448 75 S N -0.756 114.966 115.700 0.037 0.000 2.515 75 S HA -0.003 4.467 4.470 0.000 0.000 0.231 75 S C 0.772 175.406 174.600 0.056 0.000 0.987 75 S CA 0.760 58.986 58.200 0.044 0.000 0.936 75 S CB -0.981 62.249 63.200 0.049 0.000 0.766 75 S HN 0.400 nan 8.310 nan 0.000 0.528 76 T N 4.063 118.663 114.554 0.077 0.000 2.867 76 T HA 0.199 4.549 4.350 0.000 0.000 0.297 76 T C 0.145 174.869 174.700 0.039 0.000 0.989 76 T CA -0.006 62.139 62.100 0.075 0.000 1.159 76 T CB 0.385 69.317 68.868 0.107 0.000 0.928 76 T HN 0.203 nan 8.240 nan 0.000 0.538 77 K N 2.681 123.093 120.400 0.020 0.000 2.132 77 K HA 0.285 4.605 4.320 0.000 0.000 0.241 77 K C 1.567 178.157 176.600 -0.017 0.000 1.000 77 K CA -0.849 55.453 56.287 0.025 0.000 0.911 77 K CB 0.763 33.270 32.500 0.012 0.000 1.093 77 K HN 0.460 nan 8.250 nan 0.000 0.460 78 Q N 0.466 120.256 119.800 -0.016 0.000 2.096 78 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 78 Q C 1.853 177.808 176.000 -0.075 0.000 0.982 78 Q CA 1.293 57.043 55.803 -0.087 0.000 0.850 78 Q CB -0.364 28.275 28.738 -0.164 0.000 0.901 78 Q HN 0.501 nan 8.270 nan 0.000 0.422 79 I N 2.031 122.565 120.570 -0.060 0.000 2.208 79 I HA -0.258 3.912 4.170 0.000 0.000 0.245 79 I C 1.399 177.519 176.117 0.005 0.000 1.097 79 I CA 1.567 62.853 61.300 -0.023 0.000 1.363 79 I CB -0.328 37.649 38.000 -0.038 0.000 1.051 79 I HN 0.070 nan 8.210 nan 0.000 0.413 80 D N -0.070 120.308 120.400 -0.036 0.000 2.097 80 D HA -0.155 4.485 4.640 0.000 0.000 0.195 80 D C 2.401 178.598 176.300 -0.172 0.000 0.989 80 D CA 1.706 55.677 54.000 -0.048 0.000 0.827 80 D CB -0.551 40.234 40.800 -0.026 0.000 0.966 80 D HN 0.294 nan 8.370 nan 0.000 0.456 81 V N 0.668 120.385 119.914 -0.329 0.000 2.343 81 V HA -0.272 3.849 4.120 0.000 0.000 0.247 81 V C 2.260 178.246 176.094 -0.180 0.000 1.051 81 V CA 1.463 63.485 62.300 -0.463 0.000 1.036 81 V CB -0.695 30.885 31.823 -0.406 0.000 0.654 81 V HN 0.175 nan 8.190 nan 0.000 0.451 82 Y N 1.211 121.413 120.300 -0.164 0.000 2.163 82 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 82 Y C 2.747 178.612 175.900 -0.058 0.000 1.136 82 Y CA 1.781 59.822 58.100 -0.099 0.000 1.147 82 Y CB -0.175 38.230 38.460 -0.092 0.000 0.987 82 Y HN 0.060 nan 8.280 nan 0.000 0.509 83 R N -0.558 119.961 120.500 0.031 0.000 2.120 83 R HA -0.129 4.211 4.340 0.000 0.000 0.234 83 R C 2.446 178.707 176.300 -0.065 0.000 1.123 83 R CA 1.545 57.636 56.100 -0.015 0.000 0.975 83 R CB -0.312 30.026 30.300 0.064 0.000 0.866 83 R HN 0.245 nan 8.270 nan 0.000 0.446 84 S N -0.252 115.432 115.700 -0.027 0.000 2.341 84 S HA -0.069 4.402 4.470 0.000 0.000 0.216 84 S C 2.067 176.678 174.600 0.019 0.000 1.034 84 S CA 1.191 59.423 58.200 0.053 0.000 0.964 84 S CB 0.052 63.402 63.200 0.251 0.000 0.882 84 S HN 0.317 nan 8.310 nan 0.000 0.469 85 V N -0.114 119.793 119.914 -0.012 0.000 2.426 85 V HA 0.111 4.231 4.120 0.000 0.000 0.242 85 V C 1.968 177.988 176.094 -0.123 0.000 1.036 85 V CA 0.914 63.203 62.300 -0.019 0.000 1.044 85 V CB -0.911 30.935 31.823 0.038 0.000 0.688 85 V HN 0.304 nan 8.190 nan 0.000 0.462 86 V N -0.420 119.342 119.914 -0.253 0.000 2.379 86 V HA -0.182 3.938 4.120 0.000 0.000 0.245 86 V C 2.850 178.666 176.094 -0.464 0.000 1.044 86 V CA 1.930 64.012 62.300 -0.364 0.000 1.036 86 V CB -0.841 30.705 31.823 -0.460 0.000 0.664 86 V HN 0.717 nan 8.190 nan 0.000 0.453 87 C N 1.526 120.459 119.300 -0.612 0.000 2.413 87 C HA -0.075 4.386 4.460 0.000 0.000 0.277 87 C C 0.881 175.766 174.990 -0.174 0.000 1.228 87 C CA 1.948 60.732 59.018 -0.390 0.000 1.731 87 C CB -1.541 26.032 27.740 -0.279 0.000 2.042 87 C HN 0.497 nan 8.230 nan 0.000 0.468 88 P HA -0.078 nan 4.420 nan 0.000 0.218 88 P C 1.474 178.733 177.300 -0.068 0.000 1.149 88 P CA 1.652 64.707 63.100 -0.075 0.000 0.817 88 P CB -0.295 31.371 31.700 -0.056 0.000 0.785 89 I N -0.942 119.579 120.570 -0.082 0.000 2.353 89 I HA -0.181 3.989 4.170 0.000 0.000 0.248 89 I C 2.478 178.569 176.117 -0.043 0.000 1.119 89 I CA 0.687 61.952 61.300 -0.059 0.000 1.417 89 I CB -0.648 37.319 38.000 -0.056 0.000 1.078 89 I HN -0.104 nan 8.210 nan 0.000 0.421 90 L N 0.920 122.106 121.223 -0.062 0.000 2.046 90 L HA -0.233 4.107 4.340 0.000 0.000 0.208 90 L C 1.965 178.823 176.870 -0.020 0.000 1.077 90 L CA 2.000 56.821 54.840 -0.032 0.000 0.747 90 L CB -0.837 41.206 42.059 -0.026 0.000 0.896 90 L HN 0.174 nan 8.230 nan 0.000 0.432 91 D N -0.284 120.101 120.400 -0.026 0.000 2.123 91 D HA -0.213 4.427 4.640 0.000 0.000 0.196 91 D C 2.106 178.420 176.300 0.024 0.000 0.992 91 D CA 1.406 55.401 54.000 -0.008 0.000 0.833 91 D CB 0.003 40.796 40.800 -0.012 0.000 0.954 91 D HN 0.524 nan 8.370 nan 0.000 0.455 92 E N 0.130 120.347 120.200 0.028 0.000 2.110 92 E HA -0.117 4.233 4.350 0.000 0.000 0.193 92 E C 2.267 178.971 176.600 0.173 0.000 0.988 92 E CA 0.463 56.921 56.400 0.098 0.000 0.804 92 E CB 0.178 29.871 29.700 -0.012 0.000 0.745 92 E HN 0.086 nan 8.360 nan 0.000 0.458 93 V N 1.460 121.421 119.914 0.079 0.000 2.295 93 V HA -0.257 3.863 4.120 0.000 0.000 0.246 93 V C 2.231 178.333 176.094 0.014 0.000 1.049 93 V CA 1.483 63.816 62.300 0.055 0.000 1.024 93 V CB -0.337 31.495 31.823 0.014 0.000 0.648 93 V HN 0.289 nan 8.190 nan 0.000 0.447 94 I N -0.678 119.887 120.570 -0.008 0.000 2.567 94 I HA -0.240 3.930 4.170 0.000 0.000 0.257 94 I C 2.206 178.302 176.117 -0.035 0.000 1.184 94 I CA 1.412 62.684 61.300 -0.046 0.000 1.451 94 I CB -0.229 37.732 38.000 -0.065 0.000 1.089 94 I HN 0.308 nan 8.210 nan 0.000 0.441 95 M N -0.226 119.381 119.600 0.011 0.000 2.595 95 M HA 0.105 4.585 4.480 0.000 0.000 0.248 95 M C 1.341 177.549 176.300 -0.154 0.000 1.119 95 M CA 0.878 56.170 55.300 -0.013 0.000 1.079 95 M CB 0.262 32.931 32.600 0.113 0.000 1.472 95 M HN 0.444 nan 8.290 nan 0.000 0.501 96 G N -0.328 108.383 108.800 -0.148 0.000 2.143 96 G HA2 -0.205 3.755 3.960 0.000 0.000 0.175 96 G HA3 -0.205 3.755 3.960 0.000 0.000 0.175 96 G C -0.412 174.307 174.900 -0.301 0.000 1.004 96 G CA -0.680 44.277 45.100 -0.239 0.000 0.671 96 G HN 0.348 nan 8.290 nan 0.000 0.512 97 Y N 0.479 120.754 120.300 -0.043 0.000 2.519 97 Y HA 0.674 5.224 4.550 0.000 0.000 0.324 97 Y C 0.663 176.540 175.900 -0.038 0.000 1.214 97 Y CA -1.111 56.968 58.100 -0.036 0.000 1.260 97 Y CB 0.903 39.347 38.460 -0.028 0.000 1.311 97 Y HN 0.043 nan 8.280 nan 0.000 0.505 98 N N 0.270 119.073 118.700 0.171 0.000 2.362 98 N HA 0.516 5.256 4.740 0.000 0.000 0.298 98 N C -1.537 174.009 175.510 0.060 0.000 1.048 98 N CA -0.199 52.895 53.050 0.074 0.000 0.858 98 N CB 1.564 40.078 38.487 0.045 0.000 1.218 98 N HN 0.482 nan 8.380 nan 0.000 0.488 99 C N 0.276 119.593 119.300 0.028 0.000 2.898 99 C HA 0.718 5.179 4.460 0.000 0.000 0.304 99 C C -0.091 174.888 174.990 -0.019 0.000 1.237 99 C CA -0.522 58.500 59.018 0.006 0.000 1.529 99 C CB 2.023 29.764 27.740 0.002 0.000 2.021 99 C HN 0.619 nan 8.230 nan 0.000 0.474 100 T N 1.990 116.523 114.554 -0.036 0.000 2.912 100 T HA 0.690 5.041 4.350 0.000 0.000 0.299 100 T C -1.082 173.545 174.700 -0.121 0.000 1.052 100 T CA -0.251 61.776 62.100 -0.121 0.000 0.996 100 T CB 1.078 69.840 68.868 -0.177 0.000 1.070 100 T HN 0.495 nan 8.240 nan 0.000 0.465 101 I N 2.722 123.177 120.570 -0.192 0.000 2.468 101 I HA 0.448 4.618 4.170 0.000 0.000 0.285 101 I C -1.174 174.857 176.117 -0.142 0.000 1.039 101 I CA -0.701 60.548 61.300 -0.085 0.000 1.074 101 I CB 1.376 39.363 38.000 -0.022 0.000 1.228 101 I HN 0.488 nan 8.210 nan 0.000 0.436 102 F N 4.269 124.265 119.950 0.076 0.000 2.399 102 F HA 0.677 5.204 4.527 0.000 0.000 0.334 102 F C 0.629 176.491 175.800 0.103 0.000 1.097 102 F CA -0.547 57.513 58.000 0.099 0.000 1.076 102 F CB 1.705 40.779 39.000 0.124 0.000 1.162 102 F HN 0.416 nan 8.300 nan 0.000 0.495 103 A N 3.879 126.876 122.820 0.296 0.000 2.258 103 A HA 0.554 4.875 4.320 0.000 0.000 0.316 103 A C -1.839 175.868 177.584 0.205 0.000 1.279 103 A CA -0.473 51.680 52.037 0.193 0.000 0.876 103 A CB 0.048 19.114 19.000 0.110 0.000 1.170 103 A HN 0.706 nan 8.150 nan 0.000 0.520 104 Y N 1.928 122.266 120.300 0.063 0.000 2.409 104 Y HA 0.643 5.193 4.550 0.000 0.000 0.343 104 Y C 0.271 176.135 175.900 -0.059 0.000 0.973 104 Y CA 0.368 58.460 58.100 -0.014 0.000 1.064 104 Y CB 1.970 40.407 38.460 -0.038 0.000 1.207 104 Y HN 1.333 nan 8.280 nan 0.000 0.452 105 G N 4.496 112.861 108.800 -0.726 0.000 2.345 105 G HA2 0.077 4.037 3.960 0.000 0.000 0.310 105 G HA3 0.077 4.037 3.960 0.000 0.000 0.310 105 G C -1.833 172.858 174.900 -0.349 0.000 1.476 105 G CA -1.031 43.831 45.100 -0.397 0.000 0.978 105 G HN 0.831 nan 8.290 nan 0.000 0.656 106 Q N -0.061 119.604 119.800 -0.225 0.000 2.428 106 Q HA 0.338 4.678 4.340 0.000 0.000 0.276 106 Q C 0.378 176.299 176.000 -0.132 0.000 1.059 106 Q CA 0.571 56.274 55.803 -0.167 0.000 0.923 106 Q CB 0.268 28.943 28.738 -0.105 0.000 1.283 106 Q HN 0.545 nan 8.270 nan 0.000 0.447 107 T N 2.224 116.710 114.554 -0.113 0.000 2.928 107 T HA 0.319 4.669 4.350 0.000 0.000 0.305 107 T C 0.857 175.519 174.700 -0.063 0.000 1.035 107 T CA 0.753 62.802 62.100 -0.085 0.000 1.145 107 T CB 0.391 69.216 68.868 -0.073 0.000 0.963 107 T HN 0.945 nan 8.240 nan 0.000 0.545 108 G N 2.194 110.964 108.800 -0.050 0.000 2.157 108 G HA2 -0.308 3.652 3.960 0.000 0.000 0.239 108 G HA3 -0.308 3.652 3.960 0.000 0.000 0.239 108 G C 0.865 175.733 174.900 -0.053 0.000 0.982 108 G CA 0.609 45.683 45.100 -0.043 0.000 0.650 108 G HN 0.987 nan 8.290 nan 0.000 0.527 109 T N -2.709 111.812 114.554 -0.055 0.000 3.044 109 T HA 0.482 4.832 4.350 0.000 0.000 0.250 109 T C 1.997 176.673 174.700 -0.040 0.000 1.081 109 T CA 1.543 63.607 62.100 -0.060 0.000 1.040 109 T CB 0.732 69.562 68.868 -0.064 0.000 0.962 109 T HN 2.103 nan 8.240 nan 0.000 0.506 110 G N 1.324 110.120 108.800 -0.007 0.000 2.151 110 G HA2 -0.165 3.795 3.960 0.000 0.000 0.140 110 G HA3 -0.165 3.795 3.960 0.000 0.000 0.140 110 G C 0.707 175.667 174.900 0.100 0.000 1.020 110 G CA 0.095 45.233 45.100 0.063 0.000 0.688 110 G HN 0.446 nan 8.290 nan 0.000 0.500 111 K N -0.067 120.360 120.400 0.045 0.000 2.026 111 K HA -0.063 4.257 4.320 0.000 0.000 0.208 111 K C 2.454 179.086 176.600 0.052 0.000 1.048 111 K CA 1.891 58.201 56.287 0.039 0.000 0.929 111 K CB -0.267 32.235 32.500 0.002 0.000 0.713 111 K HN 0.310 nan 8.250 nan 0.000 0.439 112 T N 0.908 115.497 114.554 0.058 0.000 2.904 112 T HA -0.101 4.249 4.350 0.000 0.000 0.267 112 T C 1.449 176.186 174.700 0.062 0.000 1.059 112 T CA 0.810 62.941 62.100 0.051 0.000 1.137 112 T CB -0.247 68.651 68.868 0.051 0.000 0.879 112 T HN 0.171 nan 8.240 nan 0.000 0.467 113 F N 1.983 121.921 119.950 -0.021 0.000 2.293 113 F HA -0.070 4.458 4.527 0.000 0.000 0.300 113 F C 2.262 178.044 175.800 -0.030 0.000 1.086 113 F CA 0.945 58.931 58.000 -0.024 0.000 1.375 113 F CB -0.394 38.590 39.000 -0.026 0.000 1.045 113 F HN 0.044 nan 8.300 nan 0.000 0.516 114 T N 0.479 115.050 114.554 0.028 0.000 2.809 114 T HA -0.091 4.259 4.350 0.000 0.000 0.260 114 T C 2.001 176.640 174.700 -0.100 0.000 1.039 114 T CA 1.313 63.384 62.100 -0.047 0.000 1.141 114 T CB -0.063 68.823 68.868 0.030 0.000 0.869 114 T HN 0.095 nan 8.240 nan 0.000 0.437 115 M N 1.225 120.790 119.600 -0.058 0.000 2.200 115 M HA 0.080 4.561 4.480 0.000 0.000 0.265 115 M C 1.868 178.097 176.300 -0.118 0.000 1.066 115 M CA 1.514 56.774 55.300 -0.066 0.000 1.127 115 M CB -0.830 31.755 32.600 -0.026 0.000 1.379 115 M HN 0.394 nan 8.290 nan 0.000 0.420 116 E N -0.773 119.349 120.200 -0.129 0.000 2.306 116 E HA 0.396 4.746 4.350 0.000 0.000 0.201 116 E C 1.019 177.507 176.600 -0.187 0.000 0.874 116 E CA 0.383 56.694 56.400 -0.148 0.000 0.972 116 E CB 0.381 30.023 29.700 -0.097 0.000 0.957 116 E HN 0.433 nan 8.360 nan 0.000 0.492 117 G N 1.256 109.895 108.800 -0.270 0.000 2.660 117 G HA2 -0.181 3.780 3.960 0.000 0.000 0.247 117 G HA3 -0.181 3.780 3.960 0.000 0.000 0.247 117 G C -0.809 173.991 174.900 -0.167 0.000 1.328 117 G CA -0.264 44.583 45.100 -0.422 0.000 0.884 117 G HN 0.167 nan 8.290 nan 0.000 0.531 118 E N -0.897 119.243 120.200 -0.101 0.000 2.442 118 E HA 0.670 5.020 4.350 0.000 0.000 0.271 118 E C -0.598 176.039 176.600 0.062 0.000 1.002 118 E CA -1.227 55.205 56.400 0.053 0.000 0.864 118 E CB 1.183 30.985 29.700 0.170 0.000 1.573 118 E HN 0.424 nan 8.360 nan 0.000 0.456 119 R N 0.343 120.902 120.500 0.099 0.000 2.604 119 R HA 0.501 4.841 4.340 0.000 0.000 0.287 119 R C -0.553 175.815 176.300 0.112 0.000 0.970 119 R CA -0.731 55.432 56.100 0.106 0.000 0.946 119 R CB 1.516 31.894 30.300 0.130 0.000 1.127 119 R HN 0.362 nan 8.270 nan 0.000 0.473 120 S N 3.096 118.874 115.700 0.129 0.000 2.565 120 S HA 0.285 4.756 4.470 0.000 0.000 0.276 120 S C -2.070 172.614 174.600 0.139 0.000 1.326 120 S CA -0.888 57.410 58.200 0.162 0.000 1.045 120 S CB 0.712 64.090 63.200 0.297 0.000 0.918 120 S HN 0.285 nan 8.310 nan 0.000 0.505 121 P HA 0.140 nan 4.420 nan 0.000 0.268 121 P C 0.179 177.514 177.300 0.058 0.000 1.208 121 P CA 0.240 63.385 63.100 0.074 0.000 0.777 121 P CB 0.188 31.924 31.700 0.059 0.000 0.875 122 N N 0.987 119.712 118.700 0.042 0.000 2.725 122 N HA -0.223 4.517 4.740 0.000 0.000 0.249 122 N C -0.651 174.867 175.510 0.014 0.000 1.103 122 N CA 1.189 54.252 53.050 0.023 0.000 0.707 122 N CB -1.562 36.930 38.487 0.008 0.000 1.043 122 N HN 0.602 nan 8.380 nan 0.000 0.553 123 E N -1.689 118.531 120.200 0.034 0.000 2.360 123 E HA -0.351 4.000 4.350 0.000 0.000 0.238 123 E C 0.634 177.223 176.600 -0.019 0.000 1.186 123 E CA 0.883 57.299 56.400 0.027 0.000 0.719 123 E CB -1.000 28.710 29.700 0.018 0.000 1.236 123 E HN 0.742 nan 8.360 nan 0.000 0.386 124 E N -0.583 119.596 120.200 -0.035 0.000 2.150 124 E HA -0.134 4.216 4.350 0.000 0.000 0.193 124 E C 0.148 176.510 176.600 -0.397 0.000 0.985 124 E CA 1.076 57.337 56.400 -0.232 0.000 0.814 124 E CB 0.299 29.827 29.700 -0.288 0.000 0.752 124 E HN 0.358 nan 8.360 nan 0.000 0.466 125 Y N -0.781 119.499 120.300 -0.034 0.000 2.662 125 Y HA 0.275 4.825 4.550 0.000 0.000 0.335 125 Y C 0.211 176.062 175.900 -0.080 0.000 1.066 125 Y CA -1.010 57.051 58.100 -0.064 0.000 1.116 125 Y CB 1.374 39.787 38.460 -0.078 0.000 1.308 125 Y HN -0.221 nan 8.280 nan 0.000 0.502 126 T N -1.905 112.687 114.554 0.063 0.000 2.922 126 T HA 0.074 4.424 4.350 0.000 0.000 0.285 126 T C 0.958 175.570 174.700 -0.147 0.000 1.005 126 T CA -0.827 61.232 62.100 -0.068 0.000 1.061 126 T CB 0.688 69.470 68.868 -0.144 0.000 1.007 126 T HN 0.955 nan 8.240 nan 0.000 0.502 127 W N 2.205 123.335 121.300 -0.283 0.000 2.321 127 W HA -0.188 4.472 4.660 0.000 0.000 0.285 127 W C 0.710 177.102 176.519 -0.211 0.000 1.213 127 W CA 1.521 58.671 57.345 -0.325 0.000 1.205 127 W CB -0.798 28.261 29.460 -0.668 0.000 1.134 127 W HN 0.829 nan 8.180 nan 0.000 0.549 128 E N 0.588 120.059 120.200 -1.215 0.000 2.285 128 E HA -0.120 4.230 4.350 0.000 0.000 0.194 128 E C 1.341 177.515 176.600 -0.710 0.000 0.997 128 E CA 1.214 56.860 56.400 -1.257 0.000 0.845 128 E CB -0.107 28.910 29.700 -1.138 0.000 0.782 128 E HN 0.508 nan 8.360 nan 0.000 0.491 129 E N 0.566 120.496 120.200 -0.450 0.000 2.583 129 E HA 0.026 4.376 4.350 0.000 0.000 0.213 129 E C -0.317 176.051 176.600 -0.387 0.000 0.989 129 E CA -0.214 55.994 56.400 -0.321 0.000 0.991 129 E CB 0.521 30.134 29.700 -0.145 0.000 1.040 129 E HN 0.005 nan 8.360 nan 0.000 0.481 130 D N 2.809 122.997 120.400 -0.353 0.000 2.358 130 D HA 0.002 4.643 4.640 0.000 0.000 0.258 130 D C -1.203 174.827 176.300 -0.449 0.000 1.223 130 D CA -1.984 51.741 54.000 -0.458 0.000 0.886 130 D CB 1.248 41.944 40.800 -0.173 0.000 1.120 130 D HN -0.023 nan 8.370 nan 0.000 0.482 131 P HA -0.097 nan 4.420 nan 0.000 0.225 131 P C 1.424 178.596 177.300 -0.213 0.000 1.148 131 P CA 0.569 63.456 63.100 -0.356 0.000 0.779 131 P CB 0.397 31.887 31.700 -0.350 0.000 0.780 132 L N -1.156 119.957 121.223 -0.182 0.000 2.558 132 L HA 0.165 4.506 4.340 0.000 0.000 0.225 132 L C 1.398 178.120 176.870 -0.246 0.000 1.128 132 L CA -0.353 54.421 54.840 -0.111 0.000 0.868 132 L CB -0.633 41.444 42.059 0.031 0.000 1.006 132 L HN -0.117 nan 8.230 nan 0.000 0.454 133 A N 0.415 123.109 122.820 -0.210 0.000 2.520 133 A HA 0.418 4.738 4.320 0.000 0.000 0.235 133 A C 0.749 178.171 177.584 -0.270 0.000 1.065 133 A CA 0.602 52.525 52.037 -0.189 0.000 0.764 133 A CB 0.067 18.987 19.000 -0.133 0.000 1.002 133 A HN 0.280 nan 8.150 nan 0.000 0.502 134 G N -0.321 108.327 108.800 -0.253 0.000 2.702 134 G HA2 0.456 4.416 3.960 0.000 0.000 0.254 134 G HA3 0.456 4.416 3.960 0.000 0.000 0.254 134 G C 0.928 175.743 174.900 -0.142 0.000 1.380 134 G CA -0.295 44.652 45.100 -0.255 0.000 1.042 134 G HN 0.611 nan 8.290 nan 0.000 0.557 135 I N -0.083 120.432 120.570 -0.091 0.000 2.127 135 I HA -0.194 3.976 4.170 0.000 0.000 0.241 135 I C 2.680 178.780 176.117 -0.028 0.000 1.075 135 I CA 1.232 62.534 61.300 0.003 0.000 1.334 135 I CB -0.322 37.681 38.000 0.005 0.000 1.040 135 I HN 0.352 nan 8.210 nan 0.000 0.405 136 I N 1.072 121.563 120.570 -0.133 0.000 2.099 136 I HA -0.219 3.951 4.170 0.000 0.000 0.239 136 I C -0.163 175.869 176.117 -0.141 0.000 1.066 136 I CA 1.703 62.854 61.300 -0.249 0.000 1.324 136 I CB -2.058 35.620 38.000 -0.537 0.000 1.037 136 I HN 0.197 nan 8.210 nan 0.000 0.401 137 P HA -0.181 nan 4.420 nan 0.000 0.215 137 P C 1.493 178.890 177.300 0.162 0.000 1.157 137 P CA 1.721 64.869 63.100 0.081 0.000 0.868 137 P CB -0.214 31.570 31.700 0.140 0.000 0.788 138 R N -0.522 119.969 120.500 -0.016 0.000 2.083 138 R HA -0.082 4.258 4.340 0.000 0.000 0.237 138 R C 2.580 178.851 176.300 -0.048 0.000 1.137 138 R CA 2.169 58.156 56.100 -0.187 0.000 0.951 138 R CB -1.435 28.520 30.300 -0.575 0.000 0.851 138 R HN 0.220 nan 8.270 nan 0.000 0.434 139 T N 1.721 116.325 114.554 0.082 0.000 2.684 139 T HA -0.122 4.228 4.350 0.000 0.000 0.267 139 T C 1.892 176.694 174.700 0.169 0.000 1.036 139 T CA 1.244 63.460 62.100 0.192 0.000 1.148 139 T CB -0.221 68.749 68.868 0.171 0.000 0.863 139 T HN 0.132 nan 8.240 nan 0.000 0.436 140 L N 0.220 121.555 121.223 0.186 0.000 2.131 140 L HA -0.144 4.196 4.340 0.000 0.000 0.210 140 L C 2.672 179.785 176.870 0.405 0.000 1.092 140 L CA 1.315 56.307 54.840 0.254 0.000 0.759 140 L CB -0.629 41.595 42.059 0.275 0.000 0.903 140 L HN 0.423 nan 8.230 nan 0.000 0.435 141 H N -0.050 119.217 119.070 0.327 0.000 2.363 141 H HA -0.103 4.453 4.556 0.000 0.000 0.301 141 H C 2.030 177.478 175.328 0.201 0.000 1.074 141 H CA 1.206 57.449 56.048 0.325 0.000 1.354 141 H CB 0.388 30.242 29.762 0.153 0.000 1.397 141 H HN 0.306 nan 8.280 nan 0.000 0.516 142 Q N 0.511 120.463 119.800 0.252 0.000 2.297 142 Q HA -0.014 4.326 4.340 0.000 0.000 0.204 142 Q C 2.661 178.695 176.000 0.057 0.000 0.962 142 Q CA 0.407 56.308 55.803 0.164 0.000 0.879 142 Q CB 0.078 28.938 28.738 0.204 0.000 0.947 142 Q HN 0.588 nan 8.270 nan 0.000 0.462 143 I N -0.449 120.119 120.570 -0.004 0.000 2.252 143 I HA -0.234 3.937 4.170 0.000 0.000 0.245 143 I C 1.596 177.512 176.117 -0.335 0.000 1.102 143 I CA 0.994 62.163 61.300 -0.218 0.000 1.385 143 I CB -0.214 37.593 38.000 -0.321 0.000 1.064 143 I HN 0.046 nan 8.210 nan 0.000 0.414 144 F N 0.843 120.778 119.950 -0.025 0.000 2.259 144 F HA -0.140 4.387 4.527 0.000 0.000 0.298 144 F C 2.529 178.324 175.800 -0.008 0.000 1.088 144 F CA 1.215 59.249 58.000 0.057 0.000 1.358 144 F CB -0.431 38.628 39.000 0.098 0.000 1.040 144 F HN 0.015 nan 8.300 nan 0.000 0.505 145 E N 0.536 120.793 120.200 0.096 0.000 2.072 145 E HA -0.164 4.187 4.350 0.000 0.000 0.191 145 E C 1.988 178.607 176.600 0.031 0.000 0.985 145 E CA 1.410 57.834 56.400 0.039 0.000 0.801 145 E CB 0.014 29.732 29.700 0.030 0.000 0.750 145 E HN 0.253 nan 8.360 nan 0.000 0.452 146 K N -0.320 120.073 120.400 -0.013 0.000 2.044 146 K HA 0.033 4.353 4.320 0.000 0.000 0.204 146 K C 2.111 178.663 176.600 -0.080 0.000 1.049 146 K CA 1.018 57.281 56.287 -0.040 0.000 0.945 146 K CB -0.006 32.458 32.500 -0.060 0.000 0.724 146 K HN 0.160 nan 8.250 nan 0.000 0.440 147 L N 0.641 121.737 121.223 -0.211 0.000 2.240 147 L HA -0.069 4.271 4.340 0.000 0.000 0.211 147 L C 2.115 179.041 176.870 0.092 0.000 1.106 147 L CA 0.852 55.528 54.840 -0.273 0.000 0.793 147 L CB -0.489 40.897 42.059 -1.121 0.000 0.927 147 L HN 0.197 nan 8.230 nan 0.000 0.446 148 T N -1.026 113.650 114.554 0.204 0.000 2.812 148 T HA -0.141 4.209 4.350 0.000 0.000 0.264 148 T C 1.458 176.251 174.700 0.156 0.000 1.042 148 T CA 1.050 63.321 62.100 0.285 0.000 1.140 148 T CB -0.102 68.928 68.868 0.271 0.000 0.870 148 T HN 0.292 nan 8.240 nan 0.000 0.445 149 D N 1.438 121.897 120.400 0.099 0.000 2.088 149 D HA -0.035 4.606 4.640 0.000 0.000 0.191 149 D C 0.982 177.319 176.300 0.062 0.000 0.992 149 D CA 0.886 54.926 54.000 0.067 0.000 0.831 149 D CB -0.323 40.504 40.800 0.046 0.000 0.973 149 D HN 0.316 nan 8.370 nan 0.000 0.447 150 N N 0.325 119.056 118.700 0.051 0.000 2.371 150 N HA 0.112 4.852 4.740 0.000 0.000 0.243 150 N C 0.562 176.112 175.510 0.067 0.000 1.287 150 N CA 0.237 53.315 53.050 0.045 0.000 0.911 150 N CB 0.348 38.851 38.487 0.026 0.000 1.142 150 N HN -0.021 nan 8.380 nan 0.000 0.451 151 G N 0.218 109.052 108.800 0.057 0.000 2.716 151 G HA2 0.296 4.256 3.960 0.000 0.000 0.296 151 G HA3 0.296 4.256 3.960 0.000 0.000 0.296 151 G C -0.537 174.412 174.900 0.081 0.000 0.811 151 G CA -0.013 45.127 45.100 0.067 0.000 1.758 151 G HN 0.369 nan 8.290 nan 0.000 0.512 152 T N 1.746 116.377 114.554 0.128 0.000 2.952 152 T HA 0.346 4.696 4.350 0.000 0.000 0.305 152 T C -0.539 174.320 174.700 0.265 0.000 1.064 152 T CA -0.680 61.519 62.100 0.165 0.000 1.008 152 T CB 2.407 71.358 68.868 0.138 0.000 1.078 152 T HN 0.465 nan 8.240 nan 0.000 0.459 153 E N 2.095 122.418 120.200 0.205 0.000 2.216 153 E HA 0.686 5.036 4.350 0.000 0.000 0.279 153 E C -0.888 175.871 176.600 0.264 0.000 0.997 153 E CA -0.718 55.774 56.400 0.153 0.000 0.817 153 E CB 1.209 30.954 29.700 0.074 0.000 1.096 153 E HN 0.605 nan 8.360 nan 0.000 0.393 154 F N -0.810 119.168 119.950 0.047 0.000 2.719 154 F HA 0.562 5.090 4.527 0.000 0.000 0.309 154 F C -1.210 174.621 175.800 0.051 0.000 1.138 154 F CA -1.072 56.953 58.000 0.042 0.000 0.943 154 F CB 1.102 40.106 39.000 0.005 0.000 1.304 154 F HN 0.274 nan 8.300 nan 0.000 0.445 155 S N 1.044 116.857 115.700 0.189 0.000 2.538 155 S HA 0.860 5.330 4.470 0.000 0.000 0.288 155 S C -1.652 173.059 174.600 0.184 0.000 1.108 155 S CA -0.718 57.530 58.200 0.080 0.000 0.971 155 S CB 1.612 64.817 63.200 0.008 0.000 1.041 155 S HN 0.864 nan 8.310 nan 0.000 0.483 156 V N 3.267 123.260 119.914 0.132 0.000 2.417 156 V HA 0.604 4.725 4.120 0.000 0.000 0.291 156 V C -0.543 175.581 176.094 0.051 0.000 1.024 156 V CA -0.664 61.696 62.300 0.101 0.000 0.861 156 V CB 1.541 33.395 31.823 0.052 0.000 0.985 156 V HN 0.835 nan 8.190 nan 0.000 0.436 157 K N 3.799 124.226 120.400 0.044 0.000 2.324 157 K HA 0.746 5.066 4.320 0.000 0.000 0.253 157 K C -0.655 175.934 176.600 -0.018 0.000 0.932 157 K CA -0.478 55.811 56.287 0.002 0.000 0.799 157 K CB 2.556 35.060 32.500 0.006 0.000 1.154 157 K HN 0.606 nan 8.250 nan 0.000 0.425 158 V N -1.940 117.935 119.914 -0.065 0.000 3.113 158 V HA 0.869 4.989 4.120 0.000 0.000 0.316 158 V C -0.288 175.647 176.094 -0.264 0.000 1.125 158 V CA -0.762 61.423 62.300 -0.191 0.000 1.026 158 V CB 1.998 33.704 31.823 -0.195 0.000 1.080 158 V HN 0.736 nan 8.190 nan 0.000 0.444 159 S N 1.027 116.447 115.700 -0.468 0.000 2.542 159 S HA 0.678 5.148 4.470 0.000 0.000 0.276 159 S C -2.104 172.225 174.600 -0.451 0.000 1.148 159 S CA -0.446 57.552 58.200 -0.337 0.000 0.886 159 S CB 1.574 64.663 63.200 -0.184 0.000 1.109 159 S HN 1.355 nan 8.310 nan 0.000 0.458 160 L N 4.877 125.954 121.223 -0.243 0.000 2.388 160 L HA 0.619 4.959 4.340 0.000 0.000 0.267 160 L C -1.409 175.464 176.870 0.004 0.000 0.995 160 L CA -0.329 54.440 54.840 -0.118 0.000 0.864 160 L CB 1.026 43.066 42.059 -0.031 0.000 1.216 160 L HN 0.770 nan 8.230 nan 0.000 0.430 161 L N 4.148 125.389 121.223 0.029 0.000 2.282 161 L HA 0.555 4.896 4.340 0.000 0.000 0.288 161 L C -0.493 176.464 176.870 0.146 0.000 1.033 161 L CA -0.310 54.578 54.840 0.081 0.000 0.807 161 L CB 1.431 43.520 42.059 0.050 0.000 1.209 161 L HN 0.630 nan 8.230 nan 0.000 0.423 162 E N 5.062 125.395 120.200 0.221 0.000 2.266 162 E HA 0.503 4.853 4.350 0.000 0.000 0.268 162 E C -1.239 175.575 176.600 0.357 0.000 0.879 162 E CA -0.685 55.882 56.400 0.278 0.000 0.762 162 E CB 3.109 33.000 29.700 0.319 0.000 1.199 162 E HN 0.468 nan 8.360 nan 0.000 0.422 163 I N 2.696 123.457 120.570 0.318 0.000 2.406 163 I HA 0.333 4.503 4.170 0.000 0.000 0.290 163 I C -1.271 175.054 176.117 0.347 0.000 0.999 163 I CA -0.910 60.594 61.300 0.340 0.000 1.124 163 I CB 0.974 39.138 38.000 0.274 0.000 1.289 163 I HN 0.496 nan 8.210 nan 0.000 0.441 164 Y N 6.649 127.137 120.300 0.313 0.000 2.361 164 Y HA 0.293 4.843 4.550 0.000 0.000 0.328 164 Y C 0.292 176.334 175.900 0.236 0.000 1.044 164 Y CA -1.048 57.177 58.100 0.208 0.000 1.085 164 Y CB 1.087 39.677 38.460 0.218 0.000 1.194 164 Y HN 0.701 nan 8.280 nan 0.000 0.438 165 N N 4.022 122.570 118.700 -0.254 0.000 2.725 165 N HA -0.210 4.530 4.740 0.000 0.000 0.251 165 N C -0.431 175.122 175.510 0.071 0.000 1.031 165 N CA 1.587 54.574 53.050 -0.106 0.000 0.720 165 N CB -0.598 37.888 38.487 -0.002 0.000 0.930 165 N HN 0.785 nan 8.380 nan 0.000 0.543 166 E N -2.127 118.117 120.200 0.074 0.000 2.722 166 E HA -0.258 4.092 4.350 0.000 0.000 0.265 166 E C -0.704 175.936 176.600 0.067 0.000 1.081 166 E CA 1.443 57.886 56.400 0.071 0.000 0.781 166 E CB -1.491 28.231 29.700 0.036 0.000 1.372 166 E HN 0.815 nan 8.360 nan 0.000 0.423 167 E N -0.319 119.960 120.200 0.131 0.000 2.227 167 E HA 0.512 4.862 4.350 0.000 0.000 0.268 167 E C -0.278 176.274 176.600 -0.080 0.000 0.907 167 E CA -1.101 55.297 56.400 -0.003 0.000 0.786 167 E CB 1.365 31.095 29.700 0.051 0.000 1.191 167 E HN -0.152 nan 8.360 nan 0.000 0.411 168 L N 2.211 123.247 121.223 -0.311 0.000 2.322 168 L HA 0.509 4.849 4.340 0.000 0.000 0.279 168 L C -0.892 175.652 176.870 -0.543 0.000 1.036 168 L CA -0.163 54.544 54.840 -0.221 0.000 0.807 168 L CB 0.303 42.294 42.059 -0.113 0.000 1.226 168 L HN 0.477 nan 8.230 nan 0.000 0.433 169 F N 0.653 120.660 119.950 0.095 0.000 2.565 169 F HA 0.359 4.886 4.527 0.000 0.000 0.313 169 F C -0.064 175.773 175.800 0.060 0.000 1.091 169 F CA -0.961 57.085 58.000 0.077 0.000 0.915 169 F CB 1.926 40.988 39.000 0.104 0.000 1.208 169 F HN 0.336 nan 8.300 nan 0.000 0.453 170 D N 3.080 123.596 120.400 0.193 0.000 2.373 170 D HA 0.211 4.852 4.640 0.000 0.000 0.227 170 D C 0.106 176.471 176.300 0.108 0.000 1.091 170 D CA -0.154 53.912 54.000 0.109 0.000 0.840 170 D CB 1.303 42.136 40.800 0.055 0.000 1.060 170 D HN 0.382 nan 8.370 nan 0.000 0.502 171 L N 3.981 125.262 121.223 0.096 0.000 2.591 171 L HA 0.137 4.477 4.340 0.000 0.000 0.228 171 L C 1.543 178.432 176.870 0.032 0.000 1.133 171 L CA 0.440 55.321 54.840 0.068 0.000 0.880 171 L CB -0.198 41.914 42.059 0.090 0.000 1.033 171 L HN 0.554 nan 8.230 nan 0.000 0.450 172 L N -1.496 119.737 121.223 0.016 0.000 2.537 172 L HA 0.120 4.461 4.340 0.000 0.000 0.224 172 L C 1.137 178.004 176.870 -0.004 0.000 1.065 172 L CA 0.008 54.846 54.840 -0.003 0.000 0.860 172 L CB 0.135 42.176 42.059 -0.029 0.000 1.086 172 L HN 0.256 nan 8.230 nan 0.000 0.482 173 N N 3.484 122.186 118.700 0.003 0.000 2.414 173 N HA -0.012 4.728 4.740 0.000 0.000 0.268 173 N C -1.792 173.720 175.510 0.003 0.000 1.286 173 N CA -0.793 52.260 53.050 0.004 0.000 0.896 173 N CB 0.992 39.486 38.487 0.012 0.000 1.093 173 N HN -0.007 nan 8.380 nan 0.000 0.480 174 P HA 0.130 nan 4.420 nan 0.000 0.254 174 P C -0.564 176.735 177.300 -0.003 0.000 1.494 174 P CA 0.067 63.164 63.100 -0.005 0.000 0.961 174 P CB 0.398 32.094 31.700 -0.007 0.000 1.493 175 S N -1.094 114.606 115.700 0.001 0.000 2.819 175 S HA 0.171 4.641 4.470 0.000 0.000 0.249 175 S C 0.382 174.985 174.600 0.005 0.000 1.030 175 S CA -0.264 57.937 58.200 0.002 0.000 1.052 175 S CB 0.315 63.517 63.200 0.002 0.000 1.017 175 S HN 0.293 nan 8.310 nan 0.000 0.576 176 S N 1.582 117.287 115.700 0.008 0.000 2.546 176 S HA 0.666 5.136 4.470 0.000 0.000 0.274 176 S C -1.334 173.275 174.600 0.015 0.000 1.121 176 S CA -1.040 57.168 58.200 0.014 0.000 0.887 176 S CB 1.663 64.876 63.200 0.023 0.000 1.094 176 S HN 0.208 nan 8.310 nan 0.000 0.474 177 D N 0.132 120.541 120.400 0.016 0.000 2.388 177 D HA 0.367 5.007 4.640 0.000 0.000 0.254 177 D C 1.445 177.767 176.300 0.036 0.000 1.111 177 D CA -0.751 53.252 54.000 0.006 0.000 0.993 177 D CB 0.548 41.344 40.800 -0.007 0.000 1.118 177 D HN 0.635 nan 8.370 nan 0.000 0.502 178 V N -1.973 117.941 119.914 -0.000 0.000 3.541 178 V HA -0.031 4.089 4.120 0.000 0.000 0.272 178 V C 0.953 177.119 176.094 0.120 0.000 1.215 178 V CA 0.919 63.231 62.300 0.020 0.000 1.176 178 V CB -0.986 30.706 31.823 -0.217 0.000 0.854 178 V HN 0.477 nan 8.190 nan 0.000 0.496 179 S N 0.220 115.982 115.700 0.103 0.000 2.548 179 S HA 0.180 4.650 4.470 0.000 0.000 0.215 179 S C 0.582 175.283 174.600 0.167 0.000 0.976 179 S CA 0.013 58.293 58.200 0.134 0.000 0.908 179 S CB -0.151 63.079 63.200 0.051 0.000 0.781 179 S HN 0.802 nan 8.310 nan 0.000 0.519 180 E N 2.933 123.226 120.200 0.154 0.000 2.055 180 E HA 0.185 4.536 4.350 0.000 0.000 0.274 180 E C 0.004 176.607 176.600 0.005 0.000 0.949 180 E CA -0.427 56.016 56.400 0.071 0.000 0.775 180 E CB 0.781 30.508 29.700 0.046 0.000 1.097 180 E HN 0.402 nan 8.360 nan 0.000 0.404 181 R N 3.068 123.485 120.500 -0.139 0.000 2.560 181 R HA 0.457 4.798 4.340 0.000 0.000 0.270 181 R C -0.384 175.778 176.300 -0.230 0.000 1.074 181 R CA -0.624 55.225 56.100 -0.419 0.000 1.140 181 R CB 0.785 30.779 30.300 -0.509 0.000 1.073 181 R HN 0.289 nan 8.270 nan 0.000 0.527 182 L N 1.128 122.205 121.223 -0.243 0.000 2.352 182 L HA 0.337 4.677 4.340 0.000 0.000 0.269 182 L C 0.196 176.990 176.870 -0.127 0.000 1.034 182 L CA -0.969 53.800 54.840 -0.120 0.000 0.806 182 L CB 1.676 43.690 42.059 -0.075 0.000 1.244 182 L HN 0.583 nan 8.230 nan 0.000 0.447 183 Q N 1.814 121.568 119.800 -0.077 0.000 2.230 183 Q HA 0.559 4.899 4.340 0.000 0.000 0.253 183 Q C -0.867 174.989 176.000 -0.239 0.000 0.919 183 Q CA -0.314 55.373 55.803 -0.193 0.000 0.908 183 Q CB 2.594 31.243 28.738 -0.149 0.000 1.245 183 Q HN 0.467 nan 8.270 nan 0.000 0.437 184 M N 2.907 122.241 119.600 -0.444 0.000 2.321 184 M HA 0.547 5.027 4.480 0.000 0.000 0.315 184 M C -1.862 174.125 176.300 -0.522 0.000 1.052 184 M CA -0.437 54.684 55.300 -0.298 0.000 0.936 184 M CB 0.889 33.400 32.600 -0.149 0.000 1.639 184 M HN 0.563 nan 8.290 nan 0.000 0.433 185 F N 0.816 120.762 119.950 -0.006 0.000 2.620 185 F HA 0.520 5.047 4.527 0.000 0.000 0.320 185 F C -0.053 175.745 175.800 -0.003 0.000 1.069 185 F CA -0.974 57.023 58.000 -0.004 0.000 0.953 185 F CB 1.026 40.023 39.000 -0.005 0.000 1.322 185 F HN 0.426 nan 8.300 nan 0.000 0.479 186 D N 0.408 120.926 120.400 0.196 0.000 2.339 186 D HA 0.060 4.701 4.640 0.000 0.000 0.245 186 D C -0.959 175.395 176.300 0.091 0.000 1.115 186 D CA 0.129 54.191 54.000 0.104 0.000 0.917 186 D CB 1.181 42.025 40.800 0.073 0.000 1.192 186 D HN 0.392 nan 8.370 nan 0.000 0.428 187 D N 1.425 121.856 120.400 0.052 0.000 2.347 187 D HA 0.110 4.751 4.640 0.000 0.000 0.235 187 D C -1.396 174.914 176.300 0.017 0.000 1.149 187 D CA -2.026 51.992 54.000 0.030 0.000 0.850 187 D CB 1.442 42.254 40.800 0.020 0.000 1.061 187 D HN 0.027 nan 8.370 nan 0.000 0.487 188 P HA -0.123 nan 4.420 nan 0.000 0.221 188 P C 0.959 178.259 177.300 0.000 0.000 1.145 188 P CA 0.748 63.851 63.100 0.005 0.000 0.795 188 P CB 0.880 32.578 31.700 -0.004 0.000 0.775 189 R N 0.745 121.244 120.500 -0.002 0.000 2.027 189 R HA 0.036 4.376 4.340 0.000 0.000 0.191 189 R C 1.207 177.505 176.300 -0.002 0.000 1.221 189 R CA 0.505 56.603 56.100 -0.003 0.000 1.133 189 R CB -0.786 29.511 30.300 -0.004 0.000 0.770 189 R HN 0.269 nan 8.270 nan 0.000 0.515 190 N N 3.511 122.209 118.700 -0.003 0.000 2.497 190 N HA -0.009 4.732 4.740 0.000 0.000 0.271 190 N C -0.799 174.707 175.510 -0.008 0.000 1.142 190 N CA -0.050 52.996 53.050 -0.006 0.000 0.965 190 N CB 0.773 39.255 38.487 -0.008 0.000 1.077 190 N HN 0.245 nan 8.380 nan 0.000 0.462 191 K N 1.662 122.056 120.400 -0.010 0.000 2.286 191 K HA -0.007 4.313 4.320 0.000 0.000 0.256 191 K C 0.288 176.869 176.600 -0.031 0.000 0.999 191 K CA -0.560 55.719 56.287 -0.014 0.000 0.908 191 K CB 0.543 33.036 32.500 -0.012 0.000 0.981 191 K HN 0.734 nan 8.250 nan 0.000 0.500 192 R N -1.227 119.248 120.500 -0.042 0.000 3.301 192 R HA -0.208 4.133 4.340 0.000 0.000 0.249 192 R C -0.636 175.618 176.300 -0.077 0.000 0.964 192 R CA 0.857 56.906 56.100 -0.085 0.000 0.653 192 R CB -2.504 27.709 30.300 -0.144 0.000 1.043 192 R HN 0.834 nan 8.270 nan 0.000 0.454 193 G N -0.683 108.094 108.800 -0.038 0.000 2.672 193 G HA2 0.689 4.649 3.960 0.000 0.000 0.292 193 G HA3 0.689 4.649 3.960 0.000 0.000 0.292 193 G C -0.578 174.323 174.900 0.002 0.000 1.375 193 G CA -0.421 44.666 45.100 -0.022 0.000 0.890 193 G HN 0.821 nan 8.290 nan 0.000 0.476 194 V N -1.978 117.944 119.914 0.013 0.000 3.141 194 V HA 0.844 4.964 4.120 0.000 0.000 0.312 194 V C -0.775 175.351 176.094 0.053 0.000 1.157 194 V CA -1.318 61.006 62.300 0.040 0.000 1.041 194 V CB 1.920 33.763 31.823 0.033 0.000 1.071 194 V HN 0.710 nan 8.190 nan 0.000 0.441 195 I N 1.890 122.518 120.570 0.097 0.000 2.447 195 I HA 0.492 4.662 4.170 0.000 0.000 0.287 195 I C -1.317 174.892 176.117 0.153 0.000 1.023 195 I CA -0.450 60.914 61.300 0.107 0.000 1.083 195 I CB 1.945 40.007 38.000 0.103 0.000 1.245 195 I HN 0.496 nan 8.210 nan 0.000 0.434 196 I N 6.604 127.231 120.570 0.096 0.000 2.306 196 I HA 0.195 4.365 4.170 0.000 0.000 0.288 196 I C 0.435 176.611 176.117 0.099 0.000 1.036 196 I CA -0.347 61.007 61.300 0.090 0.000 1.221 196 I CB 0.817 38.840 38.000 0.038 0.000 1.385 196 I HN 0.432 nan 8.210 nan 0.000 0.472 197 K N 5.259 125.762 120.400 0.171 0.000 2.472 197 K HA 0.252 4.572 4.320 0.000 0.000 0.280 197 K C 1.247 177.892 176.600 0.073 0.000 1.028 197 K CA 1.038 57.409 56.287 0.141 0.000 1.045 197 K CB 0.123 32.781 32.500 0.262 0.000 0.902 197 K HN 0.903 nan 8.250 nan 0.000 0.478 198 G N 3.464 112.289 108.800 0.042 0.000 2.184 198 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 198 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 198 G C 0.084 174.993 174.900 0.016 0.000 0.975 198 G CA 0.132 45.247 45.100 0.025 0.000 0.642 198 G HN 0.598 nan 8.290 nan 0.000 0.536 199 L N 1.217 122.450 121.223 0.017 0.000 2.462 199 L HA 0.264 4.605 4.340 0.000 0.000 0.272 199 L C 0.231 177.099 176.870 -0.004 0.000 1.166 199 L CA -0.109 54.735 54.840 0.007 0.000 0.880 199 L CB 0.397 42.460 42.059 0.006 0.000 1.142 199 L HN 0.147 nan 8.230 nan 0.000 0.473 200 E N 4.750 124.944 120.200 -0.010 0.000 2.301 200 E HA 0.243 4.593 4.350 0.000 0.000 0.275 200 E C -0.894 175.685 176.600 -0.036 0.000 1.030 200 E CA -0.211 56.178 56.400 -0.018 0.000 0.852 200 E CB 1.350 31.041 29.700 -0.014 0.000 1.060 200 E HN 0.520 nan 8.360 nan 0.000 0.401 201 E N 2.184 122.364 120.200 -0.035 0.000 2.182 201 E HA 0.296 4.646 4.350 0.000 0.000 0.258 201 E C -0.710 175.863 176.600 -0.045 0.000 0.879 201 E CA -0.605 55.766 56.400 -0.048 0.000 0.754 201 E CB 1.176 30.855 29.700 -0.036 0.000 1.162 201 E HN 0.225 nan 8.360 nan 0.000 0.419 202 I N 2.371 122.907 120.570 -0.056 0.000 2.325 202 I HA 0.080 4.250 4.170 0.000 0.000 0.291 202 I C 0.468 176.548 176.117 -0.062 0.000 1.019 202 I CA 0.040 61.313 61.300 -0.046 0.000 1.302 202 I CB 1.363 39.342 38.000 -0.035 0.000 1.401 202 I HN 0.304 nan 8.210 nan 0.000 0.485 203 T N 6.075 120.570 114.554 -0.099 0.000 2.794 203 T HA 0.278 4.628 4.350 0.000 0.000 0.296 203 T C 0.114 174.629 174.700 -0.308 0.000 0.949 203 T CA -0.358 61.620 62.100 -0.203 0.000 1.101 203 T CB 0.534 69.228 68.868 -0.290 0.000 0.905 203 T HN 0.235 nan 8.240 nan 0.000 0.516 204 V N 5.551 125.381 119.914 -0.140 0.000 2.284 204 V HA 0.137 4.257 4.120 0.000 0.000 0.260 204 V C 0.848 176.984 176.094 0.069 0.000 1.084 204 V CA -0.478 61.831 62.300 0.014 0.000 0.894 204 V CB -0.236 31.741 31.823 0.258 0.000 1.119 204 V HN 0.942 nan 8.190 nan 0.000 0.484 205 H N 2.818 121.966 119.070 0.131 0.000 2.457 205 H HA -0.055 4.501 4.556 0.000 0.000 0.297 205 H C 0.897 176.234 175.328 0.014 0.000 1.092 205 H CA 1.524 57.618 56.048 0.076 0.000 1.309 205 H CB 0.072 29.838 29.762 0.006 0.000 1.382 205 H HN 0.836 nan 8.280 nan 0.000 0.535 206 N N -2.127 116.498 118.700 -0.123 0.000 3.127 206 N HA 0.034 4.774 4.740 0.000 0.000 0.239 206 N C 0.184 175.074 175.510 -1.032 0.000 1.407 206 N CA -0.910 51.704 53.050 -0.726 0.000 0.891 206 N CB 1.200 39.510 38.487 -0.295 0.000 1.447 206 N HN -0.191 nan 8.380 nan 0.000 0.507 207 K N -0.346 119.240 120.400 -1.357 0.000 2.089 207 K HA -0.199 4.121 4.320 0.000 0.000 0.210 207 K C -0.343 176.263 176.600 0.011 0.000 1.048 207 K CA 1.976 57.957 56.287 -0.511 0.000 0.926 207 K CB -0.586 31.769 32.500 -0.240 0.000 0.714 207 K HN 0.677 nan 8.250 nan 0.000 0.448 208 D N 0.620 121.013 120.400 -0.013 0.000 2.355 208 D HA -0.047 4.593 4.640 0.000 0.000 0.253 208 D C 0.917 177.258 176.300 0.068 0.000 1.187 208 D CA 0.501 54.575 54.000 0.124 0.000 0.900 208 D CB 0.253 41.100 40.800 0.079 0.000 0.915 208 D HN 0.488 nan 8.370 nan 0.000 0.516 209 E N -0.624 119.582 120.200 0.011 0.000 2.572 209 E HA 0.023 4.374 4.350 0.000 0.000 0.220 209 E C 1.470 178.062 176.600 -0.013 0.000 0.945 209 E CA 0.049 56.457 56.400 0.013 0.000 1.070 209 E CB 0.684 30.406 29.700 0.035 0.000 1.090 209 E HN -0.087 nan 8.360 nan 0.000 0.506 210 V N 0.873 120.759 119.914 -0.046 0.000 2.244 210 V HA -0.244 3.876 4.120 0.000 0.000 0.244 210 V C 2.002 177.913 176.094 -0.306 0.000 1.042 210 V CA 1.913 64.136 62.300 -0.130 0.000 1.006 210 V CB -0.707 31.029 31.823 -0.145 0.000 0.641 210 V HN 0.401 nan 8.190 nan 0.000 0.446 211 Y N 1.821 121.645 120.300 -0.794 0.000 2.102 211 Y HA -0.366 4.184 4.550 0.000 0.000 0.280 211 Y C 2.898 178.592 175.900 -0.343 0.000 1.178 211 Y CA 2.398 60.033 58.100 -0.775 0.000 1.146 211 Y CB -0.628 37.223 38.460 -1.014 0.000 0.968 211 Y HN 0.531 nan 8.280 nan 0.000 0.504 212 Q N -0.567 119.093 119.800 -0.233 0.000 2.124 212 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 212 Q C 2.183 178.071 176.000 -0.186 0.000 0.977 212 Q CA 2.216 57.889 55.803 -0.215 0.000 0.850 212 Q CB -0.802 27.889 28.738 -0.078 0.000 0.901 212 Q HN 0.569 nan 8.270 nan 0.000 0.429 213 I N 1.175 121.672 120.570 -0.123 0.000 2.208 213 I HA -0.284 3.886 4.170 0.000 0.000 0.245 213 I C 2.436 178.511 176.117 -0.070 0.000 1.097 213 I CA 1.183 62.447 61.300 -0.059 0.000 1.363 213 I CB -0.380 37.621 38.000 0.002 0.000 1.051 213 I HN 0.217 nan 8.210 nan 0.000 0.413 214 L N 0.270 121.411 121.223 -0.137 0.000 2.093 214 L HA -0.186 4.154 4.340 0.000 0.000 0.208 214 L C 2.510 179.248 176.870 -0.221 0.000 1.085 214 L CA 1.421 56.174 54.840 -0.145 0.000 0.755 214 L CB -0.664 41.261 42.059 -0.225 0.000 0.904 214 L HN 0.280 nan 8.230 nan 0.000 0.435 215 E N 0.253 120.228 120.200 -0.374 0.000 2.051 215 E HA -0.265 4.086 4.350 0.000 0.000 0.192 215 E C 2.096 178.595 176.600 -0.168 0.000 0.991 215 E CA 1.144 57.343 56.400 -0.336 0.000 0.799 215 E CB 0.017 29.462 29.700 -0.425 0.000 0.748 215 E HN 0.193 nan 8.360 nan 0.000 0.449 216 K N 0.642 120.963 120.400 -0.131 0.000 2.020 216 K HA -0.151 4.169 4.320 0.000 0.000 0.212 216 K C 2.038 178.608 176.600 -0.050 0.000 1.050 216 K CA 1.746 57.989 56.287 -0.074 0.000 0.929 216 K CB -0.849 31.619 32.500 -0.054 0.000 0.714 216 K HN 0.186 nan 8.250 nan 0.000 0.443 217 G N -0.390 108.391 108.800 -0.031 0.000 2.442 217 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 217 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 217 G C 1.583 176.480 174.900 -0.005 0.000 1.141 217 G CA 1.110 46.214 45.100 0.006 0.000 0.763 217 G HN 0.458 nan 8.290 nan 0.000 0.554 218 A N 1.041 123.840 122.820 -0.035 0.000 1.898 218 A HA 0.346 4.666 4.320 0.000 0.000 0.216 218 A C 2.811 180.372 177.584 -0.039 0.000 1.181 218 A CA 2.106 54.123 52.037 -0.034 0.000 0.620 218 A CB -0.730 18.235 19.000 -0.059 0.000 0.819 218 A HN 0.717 nan 8.150 nan 0.000 0.442 219 A N -0.163 122.625 122.820 -0.053 0.000 1.855 219 A HA -0.158 4.162 4.320 0.000 0.000 0.215 219 A C 2.133 179.681 177.584 -0.059 0.000 1.191 219 A CA 1.964 53.969 52.037 -0.052 0.000 0.613 219 A CB -0.511 18.458 19.000 -0.053 0.000 0.829 219 A HN 0.504 nan 8.150 nan 0.000 0.442 220 K N -0.590 119.777 120.400 -0.055 0.000 2.152 220 K HA -0.154 4.166 4.320 0.000 0.000 0.206 220 K C 2.259 178.793 176.600 -0.110 0.000 1.048 220 K CA 1.471 57.718 56.287 -0.068 0.000 0.933 220 K CB -0.147 32.327 32.500 -0.043 0.000 0.721 220 K HN 0.430 nan 8.250 nan 0.000 0.447 221 R N -0.310 120.142 120.500 -0.081 0.000 2.148 221 R HA -0.065 4.276 4.340 0.000 0.000 0.227 221 R C 1.550 177.765 176.300 -0.141 0.000 1.103 221 R CA 1.597 57.641 56.100 -0.094 0.000 0.983 221 R CB 0.007 30.317 30.300 0.016 0.000 0.874 221 R HN 0.167 nan 8.270 nan 0.000 0.451 222 T N -0.514 113.979 114.554 -0.103 0.000 2.904 222 T HA -0.113 4.237 4.350 0.000 0.000 0.267 222 T C 1.755 176.367 174.700 -0.146 0.000 1.059 222 T CA 1.706 63.748 62.100 -0.097 0.000 1.137 222 T CB -0.145 68.685 68.868 -0.064 0.000 0.879 222 T HN 0.531 nan 8.240 nan 0.000 0.467 223 T N 0.646 115.101 114.554 -0.164 0.000 2.904 223 T HA 0.149 4.499 4.350 0.000 0.000 0.267 223 T C 2.257 176.785 174.700 -0.287 0.000 1.059 223 T CA 0.932 62.925 62.100 -0.180 0.000 1.137 223 T CB -0.430 68.351 68.868 -0.144 0.000 0.879 223 T HN 0.284 nan 8.240 nan 0.000 0.467 224 A N 1.927 124.492 122.820 -0.425 0.000 1.902 224 A HA 0.349 4.669 4.320 0.000 0.000 0.217 224 A C 2.840 179.955 177.584 -0.781 0.000 1.181 224 A CA 1.831 53.393 52.037 -0.793 0.000 0.623 224 A CB -1.435 16.832 19.000 -1.222 0.000 0.818 224 A HN 0.776 nan 8.150 nan 0.000 0.443 225 A N -0.632 121.893 122.820 -0.491 0.000 1.972 225 A HA -0.101 4.219 4.320 0.000 0.000 0.219 225 A C 2.426 179.911 177.584 -0.165 0.000 1.169 225 A CA 2.463 54.372 52.037 -0.214 0.000 0.635 225 A CB -1.210 17.753 19.000 -0.062 0.000 0.810 225 A HN 0.763 nan 8.150 nan 0.000 0.446 226 T N -2.343 112.108 114.554 -0.173 0.000 2.985 226 T HA -0.024 4.327 4.350 0.000 0.000 0.266 226 T C 1.629 176.247 174.700 -0.138 0.000 1.076 226 T CA 1.407 63.434 62.100 -0.122 0.000 1.135 226 T CB -0.228 68.579 68.868 -0.100 0.000 0.890 226 T HN 0.222 nan 8.240 nan 0.000 0.480 227 L N -0.186 120.912 121.223 -0.207 0.000 2.375 227 L HA 0.574 4.914 4.340 0.000 0.000 0.215 227 L C 0.376 177.107 176.870 -0.232 0.000 1.108 227 L CA 0.863 55.580 54.840 -0.206 0.000 0.830 227 L CB -0.302 41.610 42.059 -0.244 0.000 0.959 227 L HN 0.341 nan 8.230 nan 0.000 0.457 228 M N 0.031 119.449 119.600 -0.304 0.000 2.393 228 M HA 0.288 4.768 4.480 0.000 0.000 0.299 228 M C -0.563 175.661 176.300 -0.128 0.000 1.103 228 M CA -0.285 54.817 55.300 -0.329 0.000 0.910 228 M CB 1.899 34.012 32.600 -0.812 0.000 1.659 228 M HN -0.035 nan 8.290 nan 0.000 0.445 229 N N 1.422 120.129 118.700 0.012 0.000 2.492 229 N HA 0.351 5.092 4.740 0.000 0.000 0.262 229 N C 0.478 176.086 175.510 0.165 0.000 1.202 229 N CA 0.167 53.271 53.050 0.090 0.000 0.926 229 N CB 0.635 39.186 38.487 0.107 0.000 1.078 229 N HN 0.938 nan 8.380 nan 0.000 0.454 230 A N 1.059 123.944 122.820 0.108 0.000 2.771 230 A HA -0.304 4.016 4.320 0.000 0.000 0.294 230 A C 1.025 178.700 177.584 0.153 0.000 1.500 230 A CA 0.995 53.093 52.037 0.102 0.000 0.829 230 A CB -2.487 16.556 19.000 0.072 0.000 0.998 230 A HN 0.929 nan 8.150 nan 0.000 0.526 231 Y N 1.568 121.887 120.300 0.031 0.000 2.062 231 Y HA -0.354 4.197 4.550 0.000 0.000 0.276 231 Y C 2.687 178.612 175.900 0.041 0.000 1.189 231 Y CA 3.462 61.570 58.100 0.014 0.000 1.130 231 Y CB -0.346 38.008 38.460 -0.177 0.000 0.959 231 Y HN 0.937 nan 8.280 nan 0.000 0.499 232 S N -1.763 113.966 115.700 0.049 0.000 2.442 232 S HA -0.155 4.315 4.470 0.000 0.000 0.236 232 S C 1.925 176.467 174.600 -0.096 0.000 1.007 232 S CA 1.343 59.522 58.200 -0.035 0.000 0.965 232 S CB -0.498 62.728 63.200 0.044 0.000 0.773 232 S HN 0.408 nan 8.310 nan 0.000 0.504 233 S N 1.534 117.190 115.700 -0.075 0.000 2.456 233 S HA 0.211 4.681 4.470 0.000 0.000 0.224 233 S C 1.810 176.315 174.600 -0.159 0.000 1.035 233 S CA 0.125 58.267 58.200 -0.096 0.000 0.940 233 S CB -0.043 63.123 63.200 -0.057 0.000 0.799 233 S HN 0.577 nan 8.310 nan 0.000 0.508 234 R N 1.486 121.892 120.500 -0.158 0.000 2.312 234 R HA 0.207 4.547 4.340 0.000 0.000 0.205 234 R C 0.486 176.545 176.300 -0.401 0.000 0.904 234 R CA 0.087 56.036 56.100 -0.251 0.000 1.052 234 R CB 0.273 30.451 30.300 -0.203 0.000 1.014 234 R HN 0.320 nan 8.270 nan 0.000 0.503 235 S N 0.226 115.687 115.700 -0.398 0.000 2.651 235 S HA 0.326 4.796 4.470 0.000 0.000 0.291 235 S C -0.388 173.969 174.600 -0.405 0.000 1.141 235 S CA -0.866 57.082 58.200 -0.420 0.000 1.027 235 S CB 1.382 64.198 63.200 -0.640 0.000 1.043 235 S HN 0.102 nan 8.310 nan 0.000 0.530 236 H N 1.135 120.182 119.070 -0.038 0.000 2.466 236 H HA 0.584 5.140 4.556 0.000 0.000 0.338 236 H C -0.278 175.083 175.328 0.055 0.000 1.091 236 H CA -0.471 55.590 56.048 0.021 0.000 1.207 236 H CB 1.713 31.512 29.762 0.061 0.000 1.466 236 H HN 0.835 nan 8.280 nan 0.000 0.493 237 S N 1.770 117.576 115.700 0.177 0.000 2.500 237 S HA 0.555 5.026 4.470 0.000 0.000 0.301 237 S C -0.537 174.154 174.600 0.152 0.000 1.092 237 S CA -0.787 57.508 58.200 0.158 0.000 1.030 237 S CB 1.672 64.954 63.200 0.138 0.000 1.031 237 S HN 0.267 nan 8.310 nan 0.000 0.483 238 V N 3.839 123.836 119.914 0.138 0.000 2.380 238 V HA 0.449 4.569 4.120 0.000 0.000 0.286 238 V C -1.173 174.988 176.094 0.111 0.000 1.015 238 V CA -0.574 61.788 62.300 0.103 0.000 0.834 238 V CB 0.627 32.486 31.823 0.061 0.000 1.009 238 V HN 0.907 nan 8.190 nan 0.000 0.428 239 F N 4.057 124.012 119.950 0.008 0.000 2.361 239 F HA 0.628 5.155 4.527 0.000 0.000 0.364 239 F C 0.538 176.336 175.800 -0.003 0.000 1.120 239 F CA 0.058 58.063 58.000 0.009 0.000 1.102 239 F CB 1.156 40.161 39.000 0.009 0.000 1.183 239 F HN 0.435 nan 8.300 nan 0.000 0.476 240 S N 4.938 120.504 115.700 -0.223 0.000 2.475 240 S HA 0.623 5.094 4.470 0.000 0.000 0.298 240 S C -0.984 173.548 174.600 -0.113 0.000 1.119 240 S CA -0.756 57.393 58.200 -0.085 0.000 1.085 240 S CB 1.865 65.014 63.200 -0.084 0.000 1.028 240 S HN 0.543 nan 8.310 nan 0.000 0.489 241 V N 4.075 124.015 119.914 0.043 0.000 2.409 241 V HA 0.538 4.659 4.120 0.000 0.000 0.290 241 V C -0.728 175.386 176.094 0.033 0.000 1.017 241 V CA -0.135 62.204 62.300 0.065 0.000 0.841 241 V CB 1.307 33.227 31.823 0.162 0.000 1.003 241 V HN 0.927 nan 8.190 nan 0.000 0.426 242 T N 8.380 122.950 114.554 0.027 0.000 2.795 242 T HA 0.627 4.977 4.350 0.000 0.000 0.282 242 T C -0.226 174.511 174.700 0.063 0.000 0.980 242 T CA -0.102 62.018 62.100 0.034 0.000 1.012 242 T CB 1.093 69.997 68.868 0.061 0.000 0.936 242 T HN 0.559 nan 8.240 nan 0.000 0.457 243 I N 3.200 123.781 120.570 0.018 0.000 2.390 243 I HA 0.273 4.443 4.170 0.000 0.000 0.283 243 I C -0.436 175.693 176.117 0.021 0.000 1.016 243 I CA -0.846 60.477 61.300 0.039 0.000 1.151 243 I CB 0.848 38.823 38.000 -0.042 0.000 1.293 243 I HN 0.594 nan 8.210 nan 0.000 0.458 244 H N 6.824 125.926 119.070 0.053 0.000 2.668 244 H HA 0.548 5.104 4.556 0.000 0.000 0.303 244 H C -0.469 174.915 175.328 0.094 0.000 1.074 244 H CA 0.206 56.283 56.048 0.050 0.000 1.406 244 H CB 0.924 30.710 29.762 0.039 0.000 1.442 244 H HN 0.448 nan 8.280 nan 0.000 0.482 245 M N 2.676 122.348 119.600 0.120 0.000 2.464 245 M HA 0.338 4.818 4.480 0.000 0.000 0.308 245 M C -0.453 175.900 176.300 0.088 0.000 1.127 245 M CA -0.645 54.730 55.300 0.125 0.000 0.913 245 M CB 2.432 35.061 32.600 0.048 0.000 1.689 245 M HN 0.376 nan 8.290 nan 0.000 0.445 246 K N 2.396 122.858 120.400 0.103 0.000 2.646 246 K HA 0.266 4.587 4.320 0.000 0.000 0.210 246 K C -1.131 175.510 176.600 0.068 0.000 1.020 246 K CA -0.189 56.140 56.287 0.070 0.000 1.040 246 K CB 1.115 33.656 32.500 0.068 0.000 1.253 246 K HN 0.732 nan 8.250 nan 0.000 0.532 247 E N 1.402 121.631 120.200 0.048 0.000 2.343 247 E HA 0.172 4.522 4.350 0.000 0.000 0.269 247 E C -1.005 175.615 176.600 0.033 0.000 1.047 247 E CA -0.076 56.350 56.400 0.043 0.000 0.874 247 E CB 1.058 30.773 29.700 0.023 0.000 1.033 247 E HN 0.313 nan 8.360 nan 0.000 0.409 248 T N 3.392 117.967 114.554 0.035 0.000 3.009 248 T HA 0.146 4.497 4.350 0.000 0.000 0.346 248 T C -0.297 174.418 174.700 0.025 0.000 1.092 248 T CA -0.690 61.426 62.100 0.028 0.000 1.080 248 T CB 0.916 69.802 68.868 0.030 0.000 1.037 248 T HN 0.648 nan 8.240 nan 0.000 0.487 249 T N 1.023 115.589 114.554 0.018 0.000 2.724 249 T HA 0.110 4.460 4.350 0.000 0.000 0.324 249 T C 1.943 176.653 174.700 0.017 0.000 1.071 249 T CA -0.792 61.317 62.100 0.016 0.000 1.061 249 T CB 0.297 69.172 68.868 0.012 0.000 0.990 249 T HN 0.523 nan 8.240 nan 0.000 0.543 250 I N -1.280 119.300 120.570 0.016 0.000 3.010 250 I HA -0.062 4.108 4.170 0.000 0.000 0.271 250 I C 0.500 176.625 176.117 0.013 0.000 1.293 250 I CA 1.192 62.501 61.300 0.015 0.000 1.452 250 I CB -1.307 36.701 38.000 0.014 0.000 1.082 250 I HN 0.445 nan 8.210 nan 0.000 0.484 251 D N 2.029 122.436 120.400 0.012 0.000 2.290 251 D HA 0.217 4.857 4.640 0.000 0.000 0.224 251 D C 1.853 178.159 176.300 0.010 0.000 0.967 251 D CA 1.899 55.905 54.000 0.010 0.000 0.893 251 D CB 0.050 40.855 40.800 0.009 0.000 1.037 251 D HN 0.524 nan 8.370 nan 0.000 0.477 252 G N 0.647 109.454 108.800 0.011 0.000 2.407 252 G HA2 -0.127 3.833 3.960 0.000 0.000 0.210 252 G HA3 -0.127 3.833 3.960 0.000 0.000 0.210 252 G C -0.494 174.412 174.900 0.010 0.000 1.015 252 G CA -0.594 44.512 45.100 0.011 0.000 0.807 252 G HN 0.191 nan 8.290 nan 0.000 0.539 253 E N 0.983 121.189 120.200 0.010 0.000 2.313 253 E HA 0.475 4.825 4.350 0.000 0.000 0.276 253 E C -0.018 176.588 176.600 0.010 0.000 1.031 253 E CA -0.354 56.051 56.400 0.008 0.000 0.857 253 E CB 0.816 30.520 29.700 0.006 0.000 1.040 253 E HN 0.557 nan 8.360 nan 0.000 0.408 254 E N 2.826 123.031 120.200 0.009 0.000 2.145 254 E HA 0.310 4.660 4.350 0.000 0.000 0.270 254 E C -1.117 175.487 176.600 0.007 0.000 0.906 254 E CA -0.751 55.656 56.400 0.012 0.000 0.761 254 E CB 0.803 30.511 29.700 0.014 0.000 1.116 254 E HN 0.159 nan 8.360 nan 0.000 0.408 255 L N 4.334 125.562 121.223 0.007 0.000 2.294 255 L HA 0.361 4.702 4.340 0.000 0.000 0.283 255 L C -0.664 176.205 176.870 -0.001 0.000 1.015 255 L CA -1.050 53.788 54.840 -0.003 0.000 0.831 255 L CB 1.313 43.366 42.059 -0.009 0.000 1.217 255 L HN 0.606 nan 8.230 nan 0.000 0.420 256 V N 4.619 124.529 119.914 -0.007 0.000 2.284 256 V HA 0.293 4.413 4.120 0.000 0.000 0.260 256 V C 0.454 176.526 176.094 -0.037 0.000 1.084 256 V CA -0.593 61.705 62.300 -0.003 0.000 0.894 256 V CB 0.555 32.383 31.823 0.009 0.000 1.119 256 V HN 0.653 nan 8.190 nan 0.000 0.484 257 K N 4.800 125.169 120.400 -0.050 0.000 2.156 257 K HA 0.766 5.086 4.320 0.000 0.000 0.250 257 K C -0.889 175.632 176.600 -0.132 0.000 0.955 257 K CA -0.655 55.574 56.287 -0.097 0.000 0.855 257 K CB 2.583 35.024 32.500 -0.098 0.000 1.101 257 K HN 0.422 nan 8.250 nan 0.000 0.434 258 I N 1.487 121.949 120.570 -0.181 0.000 2.468 258 I HA 0.311 4.482 4.170 0.000 0.000 0.284 258 I C -0.281 175.724 176.117 -0.186 0.000 1.038 258 I CA -0.623 60.519 61.300 -0.264 0.000 1.083 258 I CB 2.081 39.860 38.000 -0.368 0.000 1.223 258 I HN 0.709 nan 8.210 nan 0.000 0.443 259 G N 4.827 113.541 108.800 -0.143 0.000 2.448 259 G HA2 0.645 4.605 3.960 0.000 0.000 0.324 259 G HA3 0.645 4.605 3.960 0.000 0.000 0.324 259 G C -1.382 173.486 174.900 -0.055 0.000 1.203 259 G CA -0.535 44.518 45.100 -0.079 0.000 0.954 259 G HN 0.498 nan 8.290 nan 0.000 0.480 260 K N 1.107 121.493 120.400 -0.024 0.000 2.471 260 K HA 0.547 4.867 4.320 0.000 0.000 0.252 260 K C -1.784 174.819 176.600 0.005 0.000 0.938 260 K CA -0.811 55.470 56.287 -0.011 0.000 0.796 260 K CB 1.996 34.487 32.500 -0.015 0.000 1.161 260 K HN 0.338 nan 8.250 nan 0.000 0.425 261 L N 4.182 125.414 121.223 0.014 0.000 2.319 261 L HA 0.464 4.804 4.340 0.000 0.000 0.281 261 L C -1.595 175.292 176.870 0.028 0.000 1.005 261 L CA -0.129 54.723 54.840 0.019 0.000 0.828 261 L CB 1.250 43.328 42.059 0.032 0.000 1.227 261 L HN 0.611 nan 8.230 nan 0.000 0.415 262 N N 5.827 124.520 118.700 -0.011 0.000 2.426 262 N HA 0.556 5.296 4.740 0.000 0.000 0.275 262 N C -1.247 174.230 175.510 -0.055 0.000 1.019 262 N CA -0.418 52.615 53.050 -0.028 0.000 0.941 262 N CB 1.337 39.773 38.487 -0.085 0.000 1.123 262 N HN 0.514 nan 8.380 nan 0.000 0.486 263 L N 2.854 124.094 121.223 0.027 0.000 2.301 263 L HA 0.445 4.786 4.340 0.000 0.000 0.278 263 L C -0.852 176.023 176.870 0.009 0.000 1.022 263 L CA -0.940 53.906 54.840 0.010 0.000 0.854 263 L CB 0.960 43.057 42.059 0.065 0.000 1.226 263 L HN 0.261 nan 8.230 nan 0.000 0.429 264 V N 1.574 121.434 119.914 -0.090 0.000 2.347 264 V HA 0.185 4.306 4.120 0.000 0.000 0.280 264 V C -0.067 176.081 176.094 0.090 0.000 1.021 264 V CA -0.487 61.801 62.300 -0.021 0.000 0.847 264 V CB 1.715 33.444 31.823 -0.157 0.000 0.990 264 V HN 0.571 nan 8.190 nan 0.000 0.444 265 D N 5.620 126.088 120.400 0.114 0.000 2.524 265 D HA 0.268 4.908 4.640 0.000 0.000 0.222 265 D C 0.288 176.673 176.300 0.141 0.000 1.142 265 D CA -0.223 53.842 54.000 0.108 0.000 0.973 265 D CB 0.324 41.165 40.800 0.068 0.000 1.025 265 D HN 0.415 nan 8.370 nan 0.000 0.519 266 L N 1.504 122.851 121.223 0.206 0.000 2.516 266 L HA 0.085 4.425 4.340 0.000 0.000 0.288 266 L C 1.314 178.213 176.870 0.047 0.000 1.246 266 L CA -0.354 54.649 54.840 0.271 0.000 0.844 266 L CB 0.166 42.372 42.059 0.246 0.000 1.106 266 L HN 0.308 nan 8.230 nan 0.000 0.509 267 A N 1.844 124.627 122.820 -0.062 0.000 2.406 267 A HA 0.396 4.717 4.320 0.000 0.000 0.243 267 A C 0.697 178.147 177.584 -0.224 0.000 1.082 267 A CA 0.124 51.974 52.037 -0.312 0.000 0.786 267 A CB 0.002 18.651 19.000 -0.585 0.000 1.029 267 A HN 0.843 nan 8.150 nan 0.000 0.495 268 G N 0.204 108.874 108.800 -0.218 0.000 2.272 268 G HA2 0.331 4.292 3.960 0.000 0.000 0.247 268 G HA3 0.331 4.292 3.960 0.000 0.000 0.247 268 G C 0.975 175.725 174.900 -0.250 0.000 1.272 268 G CA 0.397 45.366 45.100 -0.219 0.000 0.921 268 G HN 1.461 nan 8.290 nan 0.000 0.495 269 S N 1.067 116.546 115.700 -0.368 0.000 2.660 269 S HA -0.007 4.463 4.470 0.000 0.000 0.223 269 S C 0.842 175.326 174.600 -0.194 0.000 0.963 269 S CA 0.218 58.193 58.200 -0.375 0.000 0.932 269 S CB -0.157 62.605 63.200 -0.730 0.000 0.775 269 S HN 0.758 nan 8.310 nan 0.000 0.531 270 E N 1.833 121.945 120.200 -0.148 0.000 2.343 270 E HA 0.392 4.743 4.350 0.000 0.000 0.269 270 E C -0.547 176.018 176.600 -0.059 0.000 1.047 270 E CA -0.560 55.788 56.400 -0.086 0.000 0.874 270 E CB 0.640 30.295 29.700 -0.074 0.000 1.033 270 E HN 0.315 nan 8.360 nan 0.000 0.409 288 I N -0.921 119.631 120.570 -0.030 0.000 2.498 288 I HA 0.540 4.710 4.170 0.000 0.000 0.301 288 I C -0.985 175.105 176.117 -0.045 0.000 0.984 288 I CA -0.370 60.914 61.300 -0.027 0.000 1.204 288 I CB 1.612 39.606 38.000 -0.010 0.000 1.362 288 I HN 0.424 nan 8.210 nan 0.000 0.471 289 N N 3.613 122.294 118.700 -0.032 0.000 2.558 289 N HA 0.128 4.868 4.740 0.000 0.000 0.242 289 N C 0.654 176.181 175.510 0.028 0.000 0.979 289 N CA -0.468 52.568 53.050 -0.023 0.000 0.931 289 N CB 1.152 39.621 38.487 -0.030 0.000 1.122 289 N HN 0.717 nan 8.380 nan 0.000 0.508 290 Q N 1.515 121.329 119.800 0.024 0.000 2.084 290 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 290 Q C 1.201 177.228 176.000 0.044 0.000 0.978 290 Q CA 1.820 57.642 55.803 0.031 0.000 0.844 290 Q CB -0.037 28.714 28.738 0.022 0.000 0.898 290 Q HN 0.593 nan 8.270 nan 0.000 0.426 291 S N -0.126 115.615 115.700 0.069 0.000 2.368 291 S HA -0.106 4.365 4.470 0.000 0.000 0.225 291 S C 1.598 176.201 174.600 0.005 0.000 1.030 291 S CA 1.068 59.275 58.200 0.012 0.000 0.999 291 S CB -0.360 62.798 63.200 -0.070 0.000 0.844 291 S HN 0.390 nan 8.310 nan 0.000 0.459 292 L N 1.104 122.408 121.223 0.134 0.000 2.109 292 L HA 0.096 4.436 4.340 0.000 0.000 0.207 292 L C 1.915 178.848 176.870 0.105 0.000 1.086 292 L CA 1.285 56.213 54.840 0.148 0.000 0.760 292 L CB -0.639 41.526 42.059 0.177 0.000 0.910 292 L HN 0.177 nan 8.230 nan 0.000 0.437 293 L N -0.850 120.419 121.223 0.076 0.000 2.017 293 L HA -0.181 4.160 4.340 0.000 0.000 0.208 293 L C 2.438 179.335 176.870 0.045 0.000 1.073 293 L CA 2.240 57.116 54.840 0.060 0.000 0.745 293 L CB -1.205 40.878 42.059 0.039 0.000 0.894 293 L HN 0.285 nan 8.230 nan 0.000 0.432 294 T N -0.695 113.874 114.554 0.026 0.000 2.821 294 T HA -0.159 4.191 4.350 0.000 0.000 0.267 294 T C 1.810 176.501 174.700 -0.015 0.000 1.046 294 T CA 1.197 63.296 62.100 -0.002 0.000 1.139 294 T CB -0.307 68.558 68.868 -0.004 0.000 0.871 294 T HN 0.164 nan 8.240 nan 0.000 0.454 295 L N 1.688 122.917 121.223 0.009 0.000 2.046 295 L HA 0.082 4.422 4.340 0.000 0.000 0.208 295 L C 2.527 179.411 176.870 0.023 0.000 1.077 295 L CA 1.963 56.806 54.840 0.004 0.000 0.747 295 L CB -1.165 40.911 42.059 0.027 0.000 0.896 295 L HN 0.284 nan 8.230 nan 0.000 0.432 296 G N -1.054 107.814 108.800 0.114 0.000 2.432 296 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 296 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 296 G C 1.744 176.615 174.900 -0.049 0.000 1.135 296 G CA 0.741 45.903 45.100 0.103 0.000 0.767 296 G HN 0.410 nan 8.290 nan 0.000 0.550 297 R N -0.437 120.038 120.500 -0.042 0.000 2.119 297 R HA 0.119 4.459 4.340 0.000 0.000 0.222 297 R C 2.574 178.787 176.300 -0.145 0.000 1.088 297 R CA 0.543 56.595 56.100 -0.081 0.000 0.984 297 R CB -0.276 29.990 30.300 -0.057 0.000 0.884 297 R HN 0.262 nan 8.270 nan 0.000 0.447 298 V N 1.228 121.039 119.914 -0.172 0.000 2.358 298 V HA -0.211 3.909 4.120 0.000 0.000 0.246 298 V C 2.145 178.096 176.094 -0.238 0.000 1.047 298 V CA 1.646 63.783 62.300 -0.271 0.000 1.035 298 V CB -0.295 31.365 31.823 -0.272 0.000 0.658 298 V HN 0.256 nan 8.190 nan 0.000 0.452 299 I N -0.225 120.222 120.570 -0.205 0.000 2.226 299 I HA -0.235 3.935 4.170 0.000 0.000 0.245 299 I C 2.553 178.545 176.117 -0.210 0.000 1.100 299 I CA 1.773 62.938 61.300 -0.225 0.000 1.374 299 I CB -0.652 37.156 38.000 -0.320 0.000 1.057 299 I HN 0.302 nan 8.210 nan 0.000 0.413 300 T N 0.816 115.251 114.554 -0.197 0.000 2.652 300 T HA -0.228 4.123 4.350 0.000 0.000 0.267 300 T C 2.042 176.664 174.700 -0.130 0.000 1.039 300 T CA 1.732 63.739 62.100 -0.155 0.000 1.153 300 T CB -0.362 68.434 68.868 -0.121 0.000 0.863 300 T HN 0.498 nan 8.240 nan 0.000 0.428 301 A N 0.833 123.569 122.820 -0.141 0.000 1.933 301 A HA 0.036 4.356 4.320 0.000 0.000 0.218 301 A C 2.325 179.837 177.584 -0.120 0.000 1.175 301 A CA 1.139 53.099 52.037 -0.128 0.000 0.628 301 A CB -0.781 18.118 19.000 -0.169 0.000 0.814 301 A HN 0.478 nan 8.150 nan 0.000 0.444 302 L N -0.105 121.034 121.223 -0.141 0.000 2.027 302 L HA -0.158 4.182 4.340 0.000 0.000 0.206 302 L C 2.710 179.529 176.870 -0.085 0.000 1.074 302 L CA 1.614 56.391 54.840 -0.104 0.000 0.745 302 L CB -0.575 41.423 42.059 -0.102 0.000 0.898 302 L HN 0.464 nan 8.230 nan 0.000 0.433 303 V N -2.959 116.894 119.914 -0.102 0.000 2.548 303 V HA -0.133 3.987 4.120 0.000 0.000 0.249 303 V C 1.636 177.685 176.094 -0.075 0.000 1.055 303 V CA 1.327 63.571 62.300 -0.093 0.000 1.065 303 V CB -0.571 31.181 31.823 -0.118 0.000 0.681 303 V HN 0.457 nan 8.190 nan 0.000 0.462 304 E N -0.137 120.019 120.200 -0.072 0.000 2.476 304 E HA 0.149 4.499 4.350 0.000 0.000 0.191 304 E C 0.240 176.814 176.600 -0.043 0.000 1.064 304 E CA -0.222 56.145 56.400 -0.054 0.000 0.866 304 E CB 0.063 29.732 29.700 -0.053 0.000 0.952 304 E HN 0.391 nan 8.360 nan 0.000 0.492 305 R N -0.043 120.431 120.500 -0.044 0.000 3.953 305 R HA -0.118 4.222 4.340 0.000 0.000 0.340 305 R C -0.417 175.869 176.300 -0.023 0.000 1.195 305 R CA 0.745 56.826 56.100 -0.031 0.000 0.929 305 R CB -3.301 26.985 30.300 -0.023 0.000 1.402 305 R HN 0.128 nan 8.270 nan 0.000 0.540 306 T N 2.602 117.137 114.554 -0.031 0.000 2.902 306 T HA 0.107 4.457 4.350 0.000 0.000 0.301 306 T C -0.377 174.320 174.700 -0.004 0.000 1.012 306 T CA -0.697 61.394 62.100 -0.016 0.000 1.151 306 T CB 1.110 69.964 68.868 -0.024 0.000 0.946 306 T HN 0.132 nan 8.240 nan 0.000 0.542 307 P HA -0.164 nan 4.420 nan 0.000 0.215 307 P C 0.355 177.704 177.300 0.081 0.000 1.153 307 P CA 1.299 64.426 63.100 0.045 0.000 0.853 307 P CB 0.024 31.753 31.700 0.049 0.000 0.788 308 H N 0.549 119.606 119.070 -0.023 0.000 2.705 308 H HA 0.364 4.920 4.556 0.000 0.000 0.291 308 H C -0.877 174.406 175.328 -0.075 0.000 1.085 308 H CA -0.562 55.470 56.048 -0.027 0.000 1.357 308 H CB -0.024 29.726 29.762 -0.021 0.000 1.419 308 H HN -0.274 nan 8.280 nan 0.000 0.462 309 V N 8.912 128.523 119.914 -0.504 0.000 2.370 309 V HA 0.240 4.360 4.120 0.000 0.000 0.279 309 V C -1.748 173.863 176.094 -0.804 0.000 1.029 309 V CA -1.572 60.349 62.300 -0.631 0.000 0.870 309 V CB 1.660 33.045 31.823 -0.729 0.000 0.984 309 V HN 0.852 nan 8.190 nan 0.000 0.451 310 P HA 0.103 nan 4.420 nan 0.000 0.228 310 P C 0.180 177.357 177.300 -0.204 0.000 1.748 310 P CA -0.067 62.819 63.100 -0.356 0.000 0.909 310 P CB -0.067 31.520 31.700 -0.189 0.000 1.882 311 Y N 1.310 121.537 120.300 -0.122 0.000 2.145 311 Y HA -0.144 4.407 4.550 0.000 0.000 0.286 311 Y C 2.549 178.430 175.900 -0.032 0.000 1.145 311 Y CA 1.536 59.599 58.100 -0.061 0.000 1.148 311 Y CB -0.764 37.668 38.460 -0.048 0.000 0.981 311 Y HN 0.085 nan 8.280 nan 0.000 0.507 312 R N 0.453 121.047 120.500 0.157 0.000 2.237 312 R HA -0.110 4.230 4.340 0.000 0.000 0.219 312 R C 1.380 177.717 176.300 0.061 0.000 1.080 312 R CA 1.041 57.198 56.100 0.096 0.000 0.995 312 R CB -0.362 29.994 30.300 0.094 0.000 0.875 312 R HN 0.518 nan 8.270 nan 0.000 0.462 313 E N 0.992 121.220 120.200 0.048 0.000 2.533 313 E HA -0.048 4.302 4.350 0.000 0.000 0.201 313 E C 0.069 176.684 176.600 0.025 0.000 1.097 313 E CA 0.408 56.828 56.400 0.033 0.000 0.887 313 E CB 0.137 29.850 29.700 0.022 0.000 0.855 313 E HN 0.192 nan 8.360 nan 0.000 0.540 314 S N -0.960 114.757 115.700 0.029 0.000 2.543 314 S HA 0.204 4.675 4.470 0.000 0.000 0.274 314 S C 0.418 175.032 174.600 0.023 0.000 1.149 314 S CA -1.020 57.193 58.200 0.022 0.000 0.866 314 S CB 1.753 64.961 63.200 0.013 0.000 1.111 314 S HN -0.215 nan 8.310 nan 0.000 0.457 315 K N 1.048 121.459 120.400 0.017 0.000 2.009 315 K HA -0.089 4.231 4.320 0.000 0.000 0.210 315 K C 1.904 178.515 176.600 0.019 0.000 1.049 315 K CA 1.622 57.918 56.287 0.016 0.000 0.929 315 K CB -0.958 31.555 32.500 0.022 0.000 0.714 315 K HN 0.604 nan 8.250 nan 0.000 0.440 316 L N 1.780 123.001 121.223 -0.003 0.000 1.990 316 L HA -0.217 4.123 4.340 0.000 0.000 0.213 316 L C 2.345 179.238 176.870 0.038 0.000 1.072 316 L CA 2.634 57.461 54.840 -0.021 0.000 0.755 316 L CB -1.206 40.747 42.059 -0.176 0.000 0.889 316 L HN 0.437 nan 8.230 nan 0.000 0.432 317 T N -3.677 110.906 114.554 0.049 0.000 3.035 317 T HA -0.094 4.257 4.350 0.000 0.000 0.268 317 T C 1.935 176.721 174.700 0.143 0.000 1.109 317 T CA 0.933 63.107 62.100 0.124 0.000 1.119 317 T CB -0.377 68.570 68.868 0.130 0.000 0.900 317 T HN 0.394 nan 8.240 nan 0.000 0.503 318 R N 0.320 120.868 120.500 0.080 0.000 2.080 318 R HA 0.321 4.661 4.340 0.000 0.000 0.222 318 R C 2.459 178.766 176.300 0.012 0.000 1.107 318 R CA 0.880 57.006 56.100 0.042 0.000 0.980 318 R CB -0.329 29.991 30.300 0.032 0.000 0.879 318 R HN 0.366 nan 8.270 nan 0.000 0.439 319 I N 1.072 121.657 120.570 0.026 0.000 2.127 319 I HA -0.275 3.895 4.170 0.000 0.000 0.241 319 I C 1.601 177.732 176.117 0.024 0.000 1.075 319 I CA 1.526 62.840 61.300 0.022 0.000 1.334 319 I CB -0.123 37.895 38.000 0.031 0.000 1.040 319 I HN 0.140 nan 8.210 nan 0.000 0.405 320 L N 1.143 122.402 121.223 0.061 0.000 2.685 320 L HA 0.034 4.374 4.340 0.000 0.000 0.233 320 L C 2.176 179.099 176.870 0.089 0.000 1.173 320 L CA -0.094 54.800 54.840 0.090 0.000 0.961 320 L CB -0.390 41.779 42.059 0.184 0.000 1.217 320 L HN 0.362 nan 8.230 nan 0.000 0.478 321 Q N -0.507 119.292 119.800 -0.002 0.000 2.297 321 Q HA -0.271 4.069 4.340 0.000 0.000 0.208 321 Q C 1.185 177.083 176.000 -0.169 0.000 0.981 321 Q CA 1.983 57.690 55.803 -0.161 0.000 0.876 321 Q CB -0.255 28.134 28.738 -0.583 0.000 0.921 321 Q HN 0.361 nan 8.270 nan 0.000 0.446 322 D N 0.256 120.606 120.400 -0.083 0.000 2.347 322 D HA 0.018 4.658 4.640 0.000 0.000 0.213 322 D C 0.922 177.239 176.300 0.027 0.000 0.985 322 D CA 0.623 54.596 54.000 -0.046 0.000 0.879 322 D CB 0.145 40.923 40.800 -0.036 0.000 0.919 322 D HN 0.228 nan 8.370 nan 0.000 0.526 323 S N -0.786 114.961 115.700 0.078 0.000 2.558 323 S HA 0.201 4.671 4.470 0.000 0.000 0.217 323 S C 0.518 175.232 174.600 0.191 0.000 0.975 323 S CA -0.022 58.262 58.200 0.141 0.000 0.912 323 S CB 0.389 63.699 63.200 0.184 0.000 0.776 323 S HN 0.216 nan 8.310 nan 0.000 0.526 324 L N 1.274 122.602 121.223 0.175 0.000 2.433 324 L HA 0.510 4.851 4.340 0.000 0.000 0.256 324 L C 0.822 177.810 176.870 0.196 0.000 1.063 324 L CA -0.520 54.428 54.840 0.180 0.000 0.922 324 L CB 0.921 43.118 42.059 0.230 0.000 1.238 324 L HN 0.231 nan 8.230 nan 0.000 0.466 325 G N 1.256 110.125 108.800 0.114 0.000 2.147 325 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 325 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 325 G C 0.340 175.287 174.900 0.079 0.000 1.005 325 G CA 0.079 45.240 45.100 0.101 0.000 0.713 325 G HN 0.809 nan 8.290 nan 0.000 0.515 326 G N -1.235 107.597 108.800 0.053 0.000 3.008 326 G HA2 0.599 4.560 3.960 0.000 0.000 0.181 326 G HA3 0.599 4.560 3.960 0.000 0.000 0.181 326 G C 0.630 175.543 174.900 0.021 0.000 1.309 326 G CA -0.568 44.542 45.100 0.017 0.000 1.009 326 G HN 0.276 nan 8.290 nan 0.000 0.584 327 R N -0.211 120.299 120.500 0.017 0.000 2.449 327 R HA 0.194 4.534 4.340 0.000 0.000 0.262 327 R C -0.153 176.171 176.300 0.040 0.000 1.006 327 R CA 0.102 56.220 56.100 0.029 0.000 1.104 327 R CB 0.087 30.407 30.300 0.033 0.000 1.206 327 R HN 0.243 nan 8.270 nan 0.000 0.538 328 T N 0.891 115.466 114.554 0.034 0.000 2.859 328 T HA 0.236 4.586 4.350 0.000 0.000 0.281 328 T C -0.154 174.561 174.700 0.024 0.000 1.005 328 T CA -0.612 61.509 62.100 0.036 0.000 1.025 328 T CB 2.196 71.087 68.868 0.038 0.000 0.977 328 T HN 0.137 nan 8.240 nan 0.000 0.458 329 R N 2.211 122.713 120.500 0.003 0.000 2.234 329 R HA 0.437 4.777 4.340 0.000 0.000 0.324 329 R C -0.254 176.057 176.300 0.018 0.000 1.054 329 R CA -0.299 55.791 56.100 -0.016 0.000 0.912 329 R CB 0.212 30.471 30.300 -0.069 0.000 1.030 329 R HN 0.797 nan 8.270 nan 0.000 0.455 330 T N 0.389 114.973 114.554 0.050 0.000 2.893 330 T HA 0.542 4.892 4.350 0.000 0.000 0.291 330 T C -0.757 174.011 174.700 0.113 0.000 1.028 330 T CA -0.694 61.465 62.100 0.098 0.000 0.995 330 T CB 1.930 70.919 68.868 0.201 0.000 1.051 330 T HN 0.408 nan 8.240 nan 0.000 0.470 331 S N 1.935 117.715 115.700 0.133 0.000 2.526 331 S HA 0.693 5.163 4.470 0.000 0.000 0.293 331 S C -0.725 174.005 174.600 0.216 0.000 1.092 331 S CA -0.821 57.461 58.200 0.136 0.000 0.980 331 S CB 0.985 64.235 63.200 0.084 0.000 1.048 331 S HN 0.761 nan 8.310 nan 0.000 0.483 332 I N 2.617 123.303 120.570 0.193 0.000 2.406 332 I HA 0.444 4.614 4.170 0.000 0.000 0.290 332 I C -0.949 175.264 176.117 0.160 0.000 0.999 332 I CA -0.494 60.939 61.300 0.222 0.000 1.124 332 I CB 1.352 39.447 38.000 0.157 0.000 1.289 332 I HN 0.453 nan 8.210 nan 0.000 0.441 333 I N 5.992 126.663 120.570 0.169 0.000 2.328 333 I HA 0.426 4.596 4.170 0.000 0.000 0.287 333 I C 0.316 176.504 176.117 0.118 0.000 1.012 333 I CA -0.401 60.970 61.300 0.119 0.000 1.195 333 I CB 1.480 39.543 38.000 0.104 0.000 1.350 333 I HN 0.580 nan 8.210 nan 0.000 0.464 334 A N 4.940 127.794 122.820 0.057 0.000 2.289 334 A HA 0.634 4.954 4.320 0.000 0.000 0.298 334 A C 0.268 177.855 177.584 0.005 0.000 1.208 334 A CA -0.396 51.681 52.037 0.066 0.000 0.845 334 A CB 0.352 19.349 19.000 -0.004 0.000 1.125 334 A HN 0.701 nan 8.150 nan 0.000 0.517 335 T N 0.926 115.491 114.554 0.019 0.000 2.824 335 T HA 0.701 5.051 4.350 0.000 0.000 0.280 335 T C -0.009 174.669 174.700 -0.037 0.000 0.995 335 T CA -0.473 61.621 62.100 -0.011 0.000 1.009 335 T CB 0.703 69.569 68.868 -0.002 0.000 0.955 335 T HN 0.918 nan 8.240 nan 0.000 0.452 336 I N -1.033 119.506 120.570 -0.052 0.000 3.145 336 I HA 0.836 5.007 4.170 0.000 0.000 0.313 336 I C -0.517 175.550 176.117 -0.083 0.000 1.122 336 I CA -1.174 60.088 61.300 -0.064 0.000 0.987 336 I CB 2.291 40.252 38.000 -0.066 0.000 1.236 336 I HN 0.671 nan 8.210 nan 0.000 0.453 337 S N 2.038 117.686 115.700 -0.086 0.000 2.549 337 S HA 0.627 5.097 4.470 0.000 0.000 0.297 337 S C -1.961 172.550 174.600 -0.147 0.000 1.115 337 S CA -1.589 56.539 58.200 -0.120 0.000 1.059 337 S CB 1.592 64.742 63.200 -0.084 0.000 1.046 337 S HN 0.687 nan 8.310 nan 0.000 0.506 338 P HA 0.239 nan 4.420 nan 0.000 0.257 338 P C 0.125 177.318 177.300 -0.178 0.000 1.241 338 P CA 0.032 62.939 63.100 -0.320 0.000 0.816 338 P CB -0.022 31.283 31.700 -0.658 0.000 1.150 339 A N 1.180 123.954 122.820 -0.077 0.000 2.477 339 A HA 0.266 4.586 4.320 0.000 0.000 0.246 339 A C 1.731 179.354 177.584 0.065 0.000 1.078 339 A CA 0.320 52.444 52.037 0.145 0.000 0.770 339 A CB 0.075 19.165 19.000 0.151 0.000 1.011 339 A HN 0.234 nan 8.150 nan 0.000 0.494 340 S N 2.427 118.155 115.700 0.045 0.000 2.419 340 S HA -0.185 4.286 4.470 0.000 0.000 0.235 340 S C 1.459 176.091 174.600 0.053 0.000 1.019 340 S CA 1.687 59.929 58.200 0.070 0.000 0.982 340 S CB -0.693 62.578 63.200 0.117 0.000 0.789 340 S HN 0.564 nan 8.310 nan 0.000 0.490 341 L N 2.387 123.628 121.223 0.030 0.000 2.127 341 L HA -0.016 4.324 4.340 0.000 0.000 0.211 341 L C 1.722 178.605 176.870 0.023 0.000 1.089 341 L CA 1.260 56.115 54.840 0.025 0.000 0.757 341 L CB -0.859 41.209 42.059 0.015 0.000 0.899 341 L HN 0.375 nan 8.230 nan 0.000 0.434 342 N N -0.006 118.706 118.700 0.019 0.000 2.322 342 N HA 0.030 4.771 4.740 0.000 0.000 0.216 342 N C 1.588 177.109 175.510 0.018 0.000 1.144 342 N CA -0.020 53.036 53.050 0.009 0.000 0.830 342 N CB 0.407 38.890 38.487 -0.007 0.000 1.034 342 N HN 0.191 nan 8.380 nan 0.000 0.484 343 L N 1.647 122.890 121.223 0.034 0.000 1.971 343 L HA -0.180 4.160 4.340 0.000 0.000 0.215 343 L C 2.252 179.148 176.870 0.043 0.000 1.072 343 L CA 1.958 56.825 54.840 0.046 0.000 0.758 343 L CB -0.636 41.458 42.059 0.058 0.000 0.889 343 L HN 0.184 nan 8.230 nan 0.000 0.433 344 E N -1.038 119.184 120.200 0.038 0.000 2.097 344 E HA -0.254 4.096 4.350 0.000 0.000 0.196 344 E C 1.962 178.583 176.600 0.035 0.000 1.000 344 E CA 1.517 57.940 56.400 0.038 0.000 0.804 344 E CB -0.011 29.708 29.700 0.031 0.000 0.740 344 E HN 0.547 nan 8.360 nan 0.000 0.454 345 E N -0.282 119.930 120.200 0.020 0.000 2.107 345 E HA -0.091 4.259 4.350 0.000 0.000 0.191 345 E C 2.175 178.782 176.600 0.011 0.000 0.982 345 E CA 1.118 57.524 56.400 0.010 0.000 0.809 345 E CB -0.332 29.360 29.700 -0.013 0.000 0.756 345 E HN 0.260 nan 8.360 nan 0.000 0.459 346 T N 2.052 116.611 114.554 0.009 0.000 2.746 346 T HA -0.084 4.267 4.350 0.000 0.000 0.267 346 T C 2.095 176.797 174.700 0.003 0.000 1.039 346 T CA 0.792 62.892 62.100 0.000 0.000 1.142 346 T CB -0.171 68.698 68.868 0.003 0.000 0.866 346 T HN 0.091 nan 8.240 nan 0.000 0.444 347 L N 0.745 121.989 121.223 0.034 0.000 2.056 347 L HA -0.090 4.251 4.340 0.000 0.000 0.207 347 L C 2.872 179.772 176.870 0.049 0.000 1.078 347 L CA 1.004 55.876 54.840 0.052 0.000 0.749 347 L CB -0.705 41.416 42.059 0.105 0.000 0.901 347 L HN 0.234 nan 8.230 nan 0.000 0.433 348 S N -0.624 115.117 115.700 0.069 0.000 2.370 348 S HA -0.194 4.276 4.470 0.000 0.000 0.226 348 S C 2.009 176.696 174.600 0.146 0.000 1.033 348 S CA 1.942 60.205 58.200 0.105 0.000 1.011 348 S CB -0.384 62.871 63.200 0.092 0.000 0.852 348 S HN 0.447 nan 8.310 nan 0.000 0.457 349 T N 2.813 117.438 114.554 0.119 0.000 2.701 349 T HA 0.045 4.395 4.350 0.000 0.000 0.263 349 T C 1.808 176.574 174.700 0.109 0.000 1.040 349 T CA 1.040 63.251 62.100 0.185 0.000 1.147 349 T CB -0.473 68.465 68.868 0.117 0.000 0.865 349 T HN 0.226 nan 8.240 nan 0.000 0.426 350 L N 0.577 121.774 121.223 -0.043 0.000 1.994 350 L HA -0.117 4.223 4.340 0.000 0.000 0.208 350 L C 2.782 179.593 176.870 -0.099 0.000 1.071 350 L CA 1.444 56.177 54.840 -0.178 0.000 0.745 350 L CB -0.488 41.175 42.059 -0.661 0.000 0.892 350 L HN 0.213 nan 8.230 nan 0.000 0.431 351 E N -0.597 119.551 120.200 -0.087 0.000 2.118 351 E HA -0.280 4.070 4.350 0.000 0.000 0.195 351 E C 2.028 178.715 176.600 0.146 0.000 0.992 351 E CA 1.344 57.810 56.400 0.110 0.000 0.804 351 E CB -0.266 29.526 29.700 0.152 0.000 0.741 351 E HN 0.427 nan 8.360 nan 0.000 0.458 352 Y N 0.006 120.299 120.300 -0.011 0.000 2.163 352 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 352 Y C 2.026 177.838 175.900 -0.146 0.000 1.136 352 Y CA 1.823 59.856 58.100 -0.112 0.000 1.147 352 Y CB -0.575 37.757 38.460 -0.214 0.000 0.987 352 Y HN 0.108 nan 8.280 nan 0.000 0.509 353 A N -1.320 121.599 122.820 0.165 0.000 2.014 353 A HA -0.185 4.135 4.320 0.000 0.000 0.218 353 A C 1.896 179.644 177.584 0.273 0.000 1.163 353 A CA 1.660 53.799 52.037 0.170 0.000 0.652 353 A CB -1.097 18.010 19.000 0.179 0.000 0.808 353 A HN 0.710 nan 8.150 nan 0.000 0.449 354 H N -0.276 118.903 119.070 0.181 0.000 2.428 354 H HA 0.078 4.634 4.556 0.000 0.000 0.296 354 H C 2.175 177.483 175.328 -0.032 0.000 1.062 354 H CA 1.582 57.654 56.048 0.041 0.000 1.350 354 H CB 0.005 29.778 29.762 0.018 0.000 1.403 354 H HN 0.419 nan 8.280 nan 0.000 0.533 355 R N -0.373 120.090 120.500 -0.062 0.000 2.115 355 R HA 0.056 4.397 4.340 0.000 0.000 0.226 355 R C 2.434 178.613 176.300 -0.202 0.000 1.100 355 R CA 0.765 56.769 56.100 -0.160 0.000 0.980 355 R CB -0.107 30.089 30.300 -0.175 0.000 0.875 355 R HN 0.319 nan 8.270 nan 0.000 0.445 356 A N 1.794 124.490 122.820 -0.208 0.000 1.978 356 A HA -0.203 4.118 4.320 0.000 0.000 0.220 356 A C 1.818 179.331 177.584 -0.119 0.000 1.170 356 A CA 1.354 53.281 52.037 -0.184 0.000 0.636 356 A CB -0.272 18.627 19.000 -0.168 0.000 0.810 356 A HN 0.215 nan 8.150 nan 0.000 0.448 357 K N 0.095 120.425 120.400 -0.118 0.000 2.113 357 K HA -0.154 4.166 4.320 0.000 0.000 0.208 357 K C 1.124 177.658 176.600 -0.111 0.000 1.047 357 K CA 1.430 57.653 56.287 -0.107 0.000 0.928 357 K CB -0.241 32.154 32.500 -0.176 0.000 0.716 357 K HN 0.469 nan 8.250 nan 0.000 0.446 358 N N 0.833 119.450 118.700 -0.137 0.000 2.521 358 N HA -0.011 4.729 4.740 0.000 0.000 0.188 358 N C 0.317 175.778 175.510 -0.082 0.000 1.146 358 N CA 0.563 53.547 53.050 -0.109 0.000 0.893 358 N CB 0.056 38.472 38.487 -0.118 0.000 0.975 358 N HN 0.201 nan 8.380 nan 0.000 0.451 359 I N 1.588 122.110 120.570 -0.079 0.000 2.556 359 I HA 0.031 4.201 4.170 0.000 0.000 0.284 359 I C -0.029 176.068 176.117 -0.033 0.000 1.114 359 I CA -0.310 60.955 61.300 -0.058 0.000 1.418 359 I CB 0.708 38.672 38.000 -0.061 0.000 1.394 359 I HN -0.111 nan 8.210 nan 0.000 0.552 360 L N 8.433 129.642 121.223 -0.022 0.000 2.362 360 L HA 0.522 4.862 4.340 0.000 0.000 0.275 360 L C -0.690 176.182 176.870 0.003 0.000 0.998 360 L CA -0.018 54.815 54.840 -0.012 0.000 0.820 360 L CB 1.355 43.404 42.059 -0.016 0.000 1.270 360 L HN 0.789 nan 8.230 nan 0.000 0.415 361 N N 3.190 121.894 118.700 0.007 0.000 2.357 361 N HA 0.672 5.412 4.740 0.000 0.000 0.284 361 N C -1.509 174.005 175.510 0.007 0.000 1.236 361 N CA -0.949 52.110 53.050 0.016 0.000 0.774 361 N CB 2.112 40.618 38.487 0.032 0.000 1.534 361 N HN 0.607 nan 8.380 nan 0.000 0.478 362 K N 0.000 120.408 120.400 0.012 0.000 2.780 362 K HA 0.000 4.320 4.320 0.000 0.000 0.191 362 K CA 0.000 56.294 56.287 0.011 0.000 0.838 362 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543