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 3no5_1_D DATA FIRST_RESID 2 DATA SEQUENCE NKPCIISVAI TGSLPRKKDN PAVPITVSEQ VESTQAAFEA GATLVHLHVR DATA SEQUENCE NDDETPTSNP DRFALVLEGI RKHAPGXITQ VSTGGRSGAG NERGAXLSLR DATA SEQUENCE PDXASLATGS VNFPTRVYDN PPELVDWLAA EXKTYGIKPE VEAFDLSXIF DATA SEQUENCE QAAAXQAAGA IVGPLHIQFV XGIKNAXPVD REVLEFYVQT LKRLSPDATW DATA SEQUENCE TGAGIGRHQL TXARWSLELG GHCRTGLEDN VRLDKNTLAP SNAALVRQVA DATA SEQUENCE ELCEEYGRPV ATAAQAREIX SL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.518 175.510 0.014 0.000 1.280 2 N CA 0.000 53.060 53.050 0.018 0.000 0.885 2 N CB 0.000 38.496 38.487 0.014 0.000 1.341 3 K N 1.533 121.939 120.400 0.010 0.000 2.368 3 K HA 0.348 4.669 4.320 0.001 0.000 0.282 3 K C -2.596 174.010 176.600 0.010 0.000 1.035 3 K CA -1.278 55.013 56.287 0.007 0.000 0.973 3 K CB 0.700 33.195 32.500 -0.008 0.000 0.957 3 K HN 0.193 nan 8.250 nan 0.000 0.474 4 P HA -0.033 nan 4.420 nan 0.000 0.269 4 P C -0.893 176.452 177.300 0.075 0.000 1.215 4 P CA -0.502 62.620 63.100 0.038 0.000 0.780 4 P CB 0.633 32.353 31.700 0.033 0.000 0.898 5 C N 4.783 124.125 119.300 0.071 0.000 2.345 5 C HA 0.538 4.999 4.460 0.001 0.000 0.323 5 C C -0.054 175.021 174.990 0.141 0.000 1.276 5 C CA -0.761 58.335 59.018 0.129 0.000 1.543 5 C CB -1.140 26.612 27.740 0.020 0.000 2.211 5 C HN 0.458 nan 8.230 nan 0.000 0.493 6 I N 6.798 127.510 120.570 0.236 0.000 2.441 6 I HA 0.291 4.462 4.170 0.001 0.000 0.287 6 I C 0.061 176.199 176.117 0.034 0.000 1.049 6 I CA 0.326 61.629 61.300 0.005 0.000 1.381 6 I CB 0.771 38.619 38.000 -0.253 0.000 1.409 6 I HN 0.504 nan 8.210 nan 0.000 0.523 7 I N 5.797 126.375 120.570 0.014 0.000 2.307 7 I HA 0.198 4.368 4.170 0.001 0.000 0.289 7 I C 0.054 176.189 176.117 0.030 0.000 1.021 7 I CA -0.075 61.239 61.300 0.023 0.000 1.224 7 I CB 1.006 39.017 38.000 0.018 0.000 1.376 7 I HN 0.515 nan 8.210 nan 0.000 0.470 8 S N 5.109 120.831 115.700 0.037 0.000 2.554 8 S HA 0.395 4.865 4.470 0.001 0.000 0.278 8 S C -0.357 174.284 174.600 0.067 0.000 1.242 8 S CA -0.525 57.707 58.200 0.053 0.000 1.051 8 S CB 2.079 65.312 63.200 0.055 0.000 0.986 8 S HN 0.418 nan 8.310 nan 0.000 0.502 9 V N 3.249 123.218 119.914 0.093 0.000 2.376 9 V HA 0.677 4.797 4.120 0.001 0.000 0.287 9 V C -0.276 175.904 176.094 0.142 0.000 1.015 9 V CA -0.747 61.611 62.300 0.096 0.000 0.834 9 V CB 0.873 32.747 31.823 0.085 0.000 1.001 9 V HN 0.974 nan 8.190 nan 0.000 0.428 10 A N 7.011 129.918 122.820 0.145 0.000 2.506 10 A HA 0.428 4.749 4.320 0.001 0.000 0.320 10 A C 1.058 178.730 177.584 0.147 0.000 1.424 10 A CA -0.219 51.955 52.037 0.228 0.000 1.044 10 A CB -0.128 18.989 19.000 0.195 0.000 1.140 10 A HN 1.162 nan 8.150 nan 0.000 0.538 11 I N 0.104 120.753 120.570 0.132 0.000 2.315 11 I HA -0.061 4.110 4.170 0.001 0.000 0.248 11 I C 1.310 177.451 176.117 0.041 0.000 1.117 11 I CA 2.102 63.445 61.300 0.072 0.000 1.404 11 I CB -0.209 37.825 38.000 0.058 0.000 1.071 11 I HN 0.369 nan 8.210 nan 0.000 0.419 12 T N -0.521 114.058 114.554 0.041 0.000 3.280 12 T HA 0.506 4.857 4.350 0.001 0.000 0.256 12 T C 0.916 175.567 174.700 -0.082 0.000 0.995 12 T CA 0.527 62.622 62.100 -0.009 0.000 1.144 12 T CB 0.111 68.977 68.868 -0.003 0.000 1.140 12 T HN 0.726 nan 8.240 nan 0.000 0.423 13 G N 1.485 110.161 108.800 -0.205 0.000 2.642 13 G HA2 -0.235 3.725 3.960 0.001 0.000 0.231 13 G HA3 -0.235 3.725 3.960 0.001 0.000 0.231 13 G C 0.778 175.424 174.900 -0.423 0.000 1.338 13 G CA 0.559 45.281 45.100 -0.630 0.000 0.883 13 G HN 0.963 nan 8.290 nan 0.000 0.570 14 S N -1.321 114.202 115.700 -0.296 0.000 2.520 14 S HA 0.392 4.863 4.470 0.001 0.000 0.219 14 S C 2.139 176.724 174.600 -0.026 0.000 1.028 14 S CA 0.965 59.140 58.200 -0.041 0.000 0.921 14 S CB 0.284 63.537 63.200 0.087 0.000 0.844 14 S HN 0.668 nan 8.310 nan 0.000 0.495 15 L N 0.680 121.871 121.223 -0.052 0.000 2.269 15 L HA 0.325 4.665 4.340 0.001 0.000 0.200 15 L C -1.998 174.852 176.870 -0.034 0.000 1.069 15 L CA -0.486 54.335 54.840 -0.031 0.000 0.804 15 L CB -1.243 40.795 42.059 -0.035 0.000 0.987 15 L HN 0.117 nan 8.230 nan 0.000 0.468 16 P HA 0.049 nan 4.420 nan 0.000 0.264 16 P C -0.692 176.592 177.300 -0.027 0.000 1.193 16 P CA 0.506 63.585 63.100 -0.035 0.000 0.763 16 P CB 0.510 32.187 31.700 -0.039 0.000 0.810 17 R N 2.532 123.020 120.500 -0.021 0.000 2.919 17 R HA 0.322 4.663 4.340 0.001 0.000 0.260 17 R C 1.275 177.565 176.300 -0.016 0.000 1.067 17 R CA -0.924 55.166 56.100 -0.017 0.000 1.003 17 R CB 0.732 31.024 30.300 -0.013 0.000 1.192 17 R HN 0.276 nan 8.270 nan 0.000 0.488 18 K N 0.898 121.290 120.400 -0.014 0.000 2.103 18 K HA -0.166 4.155 4.320 0.001 0.000 0.207 18 K C 1.727 178.319 176.600 -0.012 0.000 1.048 18 K CA 1.322 57.601 56.287 -0.013 0.000 0.930 18 K CB -0.082 32.410 32.500 -0.012 0.000 0.716 18 K HN 0.255 nan 8.250 nan 0.000 0.444 19 K N 1.512 121.905 120.400 -0.011 0.000 2.147 19 K HA -0.126 4.195 4.320 0.001 0.000 0.205 19 K C 1.403 177.996 176.600 -0.012 0.000 1.049 19 K CA 1.585 57.866 56.287 -0.011 0.000 0.936 19 K CB -0.250 32.244 32.500 -0.009 0.000 0.722 19 K HN 0.285 nan 8.250 nan 0.000 0.446 20 D N -0.305 120.086 120.400 -0.014 0.000 2.137 20 D HA -0.018 4.622 4.640 0.001 0.000 0.202 20 D C 0.501 176.791 176.300 -0.016 0.000 0.970 20 D CA 0.940 54.931 54.000 -0.016 0.000 0.837 20 D CB 0.035 40.823 40.800 -0.019 0.000 0.981 20 D HN 0.270 nan 8.370 nan 0.000 0.475 21 N N -0.844 117.847 118.700 -0.015 0.000 2.600 21 N HA 0.059 4.800 4.740 0.001 0.000 0.272 21 N C -2.515 172.987 175.510 -0.013 0.000 1.095 21 N CA -1.109 51.932 53.050 -0.014 0.000 0.993 21 N CB 2.217 40.695 38.487 -0.014 0.000 1.603 21 N HN -0.286 nan 8.380 nan 0.000 0.526 22 P HA 0.008 nan 4.420 nan 0.000 0.234 22 P C 0.774 178.068 177.300 -0.011 0.000 1.167 22 P CA 0.501 63.594 63.100 -0.011 0.000 0.763 22 P CB 0.272 31.966 31.700 -0.010 0.000 0.835 23 A N -0.040 122.774 122.820 -0.010 0.000 2.119 23 A HA 0.042 4.362 4.320 0.001 0.000 0.217 23 A C 1.173 178.752 177.584 -0.009 0.000 1.153 23 A CA 0.263 52.294 52.037 -0.009 0.000 0.692 23 A CB -0.968 18.028 19.000 -0.007 0.000 0.799 23 A HN 0.057 nan 8.150 nan 0.000 0.458 24 V N 3.336 123.243 119.914 -0.012 0.000 2.434 24 V HA 0.088 4.208 4.120 0.001 0.000 0.281 24 V C -2.122 173.963 176.094 -0.015 0.000 1.005 24 V CA -0.887 61.405 62.300 -0.013 0.000 1.089 24 V CB 0.171 31.984 31.823 -0.017 0.000 0.978 24 V HN 0.341 nan 8.190 nan 0.000 0.474 25 P HA 0.249 nan 4.420 nan 0.000 0.282 25 P C 0.289 177.574 177.300 -0.026 0.000 1.274 25 P CA -0.041 63.048 63.100 -0.019 0.000 0.770 25 P CB 1.501 33.191 31.700 -0.017 0.000 0.867 26 I N 1.292 121.845 120.570 -0.029 0.000 3.366 26 I HA 0.033 4.204 4.170 0.001 0.000 0.267 26 I C 1.543 177.635 176.117 -0.042 0.000 1.149 26 I CA 0.919 62.199 61.300 -0.033 0.000 1.436 26 I CB -1.194 36.790 38.000 -0.026 0.000 1.379 26 I HN 0.293 nan 8.210 nan 0.000 0.460 27 T N -0.602 113.930 114.554 -0.037 0.000 2.766 27 T HA 0.289 4.640 4.350 0.001 0.000 0.295 27 T C 1.465 176.137 174.700 -0.047 0.000 1.024 27 T CA -0.391 61.686 62.100 -0.039 0.000 1.018 27 T CB 1.775 70.624 68.868 -0.031 0.000 1.002 27 T HN -0.073 nan 8.240 nan 0.000 0.532 28 V N 1.858 121.744 119.914 -0.046 0.000 2.287 28 V HA -0.203 3.918 4.120 0.001 0.000 0.248 28 V C 3.162 179.228 176.094 -0.047 0.000 1.053 28 V CA 2.495 64.766 62.300 -0.047 0.000 1.027 28 V CB -1.437 30.364 31.823 -0.037 0.000 0.646 28 V HN 1.117 nan 8.190 nan 0.000 0.447 29 S N -0.129 115.544 115.700 -0.045 0.000 2.368 29 S HA -0.264 4.207 4.470 0.001 0.000 0.225 29 S C 1.831 176.394 174.600 -0.062 0.000 1.030 29 S CA 1.738 59.904 58.200 -0.058 0.000 0.999 29 S CB -0.532 62.639 63.200 -0.048 0.000 0.844 29 S HN 0.707 nan 8.310 nan 0.000 0.459 30 E N 1.233 121.405 120.200 -0.047 0.000 2.077 30 E HA -0.148 4.203 4.350 0.001 0.000 0.193 30 E C 2.555 179.131 176.600 -0.038 0.000 0.989 30 E CA 1.365 57.741 56.400 -0.040 0.000 0.800 30 E CB -0.201 29.480 29.700 -0.032 0.000 0.746 30 E HN 0.672 nan 8.360 nan 0.000 0.452 31 Q N 0.125 119.901 119.800 -0.040 0.000 2.119 31 Q HA -0.121 4.220 4.340 0.001 0.000 0.201 31 Q C 2.358 178.339 176.000 -0.032 0.000 0.972 31 Q CA 1.095 56.879 55.803 -0.033 0.000 0.847 31 Q CB 0.121 28.833 28.738 -0.043 0.000 0.903 31 Q HN 0.162 nan 8.270 nan 0.000 0.433 32 V N 1.194 121.078 119.914 -0.050 0.000 2.307 32 V HA -0.241 3.880 4.120 0.001 0.000 0.245 32 V C 1.875 177.917 176.094 -0.087 0.000 1.045 32 V CA 1.871 64.132 62.300 -0.065 0.000 1.024 32 V CB -0.420 31.346 31.823 -0.094 0.000 0.651 32 V HN 0.344 nan 8.190 nan 0.000 0.449 33 E N -0.212 119.928 120.200 -0.100 0.000 2.106 33 E HA -0.186 4.165 4.350 0.001 0.000 0.192 33 E C 2.409 178.992 176.600 -0.028 0.000 0.984 33 E CA 1.416 57.766 56.400 -0.083 0.000 0.806 33 E CB -0.229 29.423 29.700 -0.079 0.000 0.750 33 E HN 0.496 nan 8.360 nan 0.000 0.458 34 S N -0.152 115.538 115.700 -0.017 0.000 2.383 34 S HA -0.132 4.339 4.470 0.001 0.000 0.227 34 S C 2.029 176.647 174.600 0.029 0.000 1.026 34 S CA 1.591 59.794 58.200 0.006 0.000 0.981 34 S CB -0.205 62.996 63.200 0.003 0.000 0.818 34 S HN 0.207 nan 8.310 nan 0.000 0.472 35 T N 1.598 116.169 114.554 0.028 0.000 2.777 35 T HA -0.100 4.251 4.350 0.001 0.000 0.266 35 T C 1.914 176.671 174.700 0.095 0.000 1.040 35 T CA 1.474 63.607 62.100 0.054 0.000 1.141 35 T CB -0.400 68.486 68.868 0.030 0.000 0.868 35 T HN 0.528 nan 8.240 nan 0.000 0.444 36 Q N 0.650 120.494 119.800 0.074 0.000 2.061 36 Q HA -0.130 4.211 4.340 0.001 0.000 0.204 36 Q C 2.493 178.594 176.000 0.168 0.000 0.984 36 Q CA 1.589 57.472 55.803 0.134 0.000 0.846 36 Q CB -0.296 28.494 28.738 0.086 0.000 0.902 36 Q HN 0.542 nan 8.270 nan 0.000 0.421 37 A N 0.593 123.469 122.820 0.094 0.000 1.902 37 A HA -0.101 4.219 4.320 0.001 0.000 0.217 37 A C 2.245 179.876 177.584 0.078 0.000 1.181 37 A CA 1.646 53.727 52.037 0.072 0.000 0.623 37 A CB -0.875 18.148 19.000 0.039 0.000 0.818 37 A HN 0.555 nan 8.150 nan 0.000 0.443 38 A N -1.291 121.584 122.820 0.091 0.000 1.930 38 A HA -0.004 4.317 4.320 0.001 0.000 0.217 38 A C 2.018 179.674 177.584 0.120 0.000 1.175 38 A CA 1.512 53.601 52.037 0.087 0.000 0.627 38 A CB -0.678 18.375 19.000 0.088 0.000 0.815 38 A HN 0.675 nan 8.150 nan 0.000 0.443 39 F N 1.128 121.088 119.950 0.017 0.000 2.134 39 F HA -0.134 4.394 4.527 0.000 0.000 0.299 39 F C 2.045 177.853 175.800 0.014 0.000 1.097 39 F CA 2.121 60.131 58.000 0.016 0.000 1.264 39 F CB -0.263 38.751 39.000 0.022 0.000 1.001 39 F HN 0.355 nan 8.300 nan 0.000 0.479 40 E N -0.153 120.043 120.200 -0.008 0.000 2.274 40 E HA -0.079 4.272 4.350 0.001 0.000 0.194 40 E C 2.080 178.618 176.600 -0.104 0.000 0.996 40 E CA 0.679 57.018 56.400 -0.102 0.000 0.840 40 E CB -0.248 29.462 29.700 0.018 0.000 0.772 40 E HN 0.482 nan 8.360 nan 0.000 0.491 41 A N -0.026 122.760 122.820 -0.057 0.000 2.169 41 A HA 0.260 4.581 4.320 0.001 0.000 0.212 41 A C 1.735 179.281 177.584 -0.064 0.000 1.153 41 A CA 0.956 52.967 52.037 -0.043 0.000 0.756 41 A CB 0.164 19.159 19.000 -0.008 0.000 0.813 41 A HN 0.339 nan 8.150 nan 0.000 0.471 42 G N -2.539 106.195 108.800 -0.110 0.000 2.273 42 G HA2 0.237 4.198 3.960 0.001 0.000 0.162 42 G HA3 0.237 4.198 3.960 0.001 0.000 0.162 42 G C 0.326 175.183 174.900 -0.071 0.000 1.006 42 G CA -0.026 45.007 45.100 -0.111 0.000 0.704 42 G HN 1.324 nan 8.290 nan 0.000 0.487 43 A N 0.934 123.743 122.820 -0.018 0.000 2.450 43 A HA 0.661 4.982 4.320 0.001 0.000 0.255 43 A C 1.345 179.002 177.584 0.123 0.000 1.096 43 A CA 1.388 53.457 52.037 0.053 0.000 0.778 43 A CB 0.373 19.427 19.000 0.090 0.000 1.031 43 A HN 1.302 nan 8.150 nan 0.000 0.494 44 T N 0.200 114.817 114.554 0.105 0.000 3.040 44 T HA 0.409 4.760 4.350 0.001 0.000 0.266 44 T C 0.046 174.809 174.700 0.106 0.000 1.005 44 T CA 0.057 62.249 62.100 0.154 0.000 0.906 44 T CB -0.380 68.531 68.868 0.071 0.000 1.082 44 T HN 0.486 nan 8.240 nan 0.000 0.531 45 L N 1.409 122.678 121.223 0.077 0.000 2.436 45 L HA 0.793 5.133 4.340 0.001 0.000 0.268 45 L C -1.495 175.425 176.870 0.084 0.000 0.974 45 L CA -1.172 53.698 54.840 0.050 0.000 0.826 45 L CB 2.332 44.391 42.059 0.001 0.000 1.291 45 L HN 0.015 nan 8.230 nan 0.000 0.406 46 V N 4.362 124.326 119.914 0.083 0.000 2.357 46 V HA 0.375 4.496 4.120 0.001 0.000 0.284 46 V C -0.881 175.296 176.094 0.140 0.000 1.018 46 V CA -0.375 61.988 62.300 0.106 0.000 0.841 46 V CB 1.311 33.178 31.823 0.074 0.000 0.991 46 V HN 0.860 nan 8.190 nan 0.000 0.437 47 H N 6.248 125.374 119.070 0.094 0.000 2.782 47 H HA 0.542 5.098 4.556 0.000 0.000 0.285 47 H C -0.782 174.652 175.328 0.178 0.000 1.093 47 H CA -0.240 55.886 56.048 0.130 0.000 1.410 47 H CB 1.248 31.097 29.762 0.145 0.000 1.439 47 H HN 0.658 nan 8.280 nan 0.000 0.469 48 L N 6.843 127.966 121.223 -0.165 0.000 2.287 48 L HA 0.332 4.673 4.340 0.001 0.000 0.287 48 L C -1.164 175.702 176.870 -0.005 0.000 1.022 48 L CA -0.273 54.562 54.840 -0.007 0.000 0.814 48 L CB 0.653 42.774 42.059 0.104 0.000 1.217 48 L HN 0.760 nan 8.230 nan 0.000 0.420 49 H N 3.971 122.994 119.070 -0.079 0.000 2.492 49 H HA 0.664 5.221 4.556 0.002 0.000 0.345 49 H C -0.731 174.444 175.328 -0.254 0.000 1.136 49 H CA -0.679 55.328 56.048 -0.068 0.000 1.202 49 H CB 2.257 32.021 29.762 0.004 0.000 1.524 49 H HN 0.557 nan 8.280 nan 0.000 0.506 50 V N 0.958 120.666 119.914 -0.344 0.000 2.881 50 V HA 0.674 4.795 4.120 0.001 0.000 0.316 50 V C -0.170 175.825 176.094 -0.166 0.000 1.070 50 V CA -0.958 61.105 62.300 -0.394 0.000 0.976 50 V CB 2.281 33.649 31.823 -0.757 0.000 1.038 50 V HN 0.651 nan 8.190 nan 0.000 0.446 51 R N 1.756 122.182 120.500 -0.122 0.000 2.854 51 R HA 0.544 4.885 4.340 0.001 0.000 0.271 51 R C -0.858 175.409 176.300 -0.054 0.000 0.994 51 R CA -0.872 55.193 56.100 -0.058 0.000 0.945 51 R CB 1.614 31.891 30.300 -0.038 0.000 1.194 51 R HN 0.853 nan 8.270 nan 0.000 0.476 52 N N 0.843 119.526 118.700 -0.029 0.000 2.381 52 N HA 0.024 4.765 4.740 0.001 0.000 0.254 52 N C 0.413 175.910 175.510 -0.021 0.000 1.264 52 N CA -0.205 52.832 53.050 -0.022 0.000 0.942 52 N CB 0.623 39.105 38.487 -0.009 0.000 1.190 52 N HN 0.389 nan 8.380 nan 0.000 0.495 53 D N 0.163 120.553 120.400 -0.018 0.000 2.182 53 D HA -0.158 4.483 4.640 0.001 0.000 0.201 53 D C 0.737 177.029 176.300 -0.013 0.000 0.986 53 D CA 1.214 55.204 54.000 -0.017 0.000 0.847 53 D CB -0.174 40.618 40.800 -0.013 0.000 0.942 53 D HN 0.612 nan 8.370 nan 0.000 0.467 54 D N 0.173 120.568 120.400 -0.009 0.000 2.324 54 D HA -0.074 4.567 4.640 0.001 0.000 0.235 54 D C 0.260 176.556 176.300 -0.007 0.000 1.095 54 D CA 0.128 54.124 54.000 -0.007 0.000 0.871 54 D CB -0.313 40.484 40.800 -0.003 0.000 0.906 54 D HN 0.239 nan 8.370 nan 0.000 0.522 55 E N -1.305 118.889 120.200 -0.010 0.000 4.028 55 E HA -0.192 4.159 4.350 0.001 0.000 0.343 55 E C -0.255 176.342 176.600 -0.005 0.000 0.700 55 E CA 1.079 57.472 56.400 -0.011 0.000 1.288 55 E CB -2.260 27.434 29.700 -0.010 0.000 1.677 55 E HN 0.613 nan 8.360 nan 0.000 0.424 56 T N 0.216 114.770 114.554 0.000 0.000 2.919 56 T HA 0.362 4.713 4.350 0.001 0.000 0.302 56 T C -1.973 172.736 174.700 0.015 0.000 1.031 56 T CA -1.324 60.781 62.100 0.009 0.000 1.127 56 T CB 1.231 70.106 68.868 0.011 0.000 0.952 56 T HN -0.136 nan 8.240 nan 0.000 0.540 57 P HA 0.324 nan 4.420 nan 0.000 0.272 57 P C -0.329 177.002 177.300 0.052 0.000 1.223 57 P CA -0.100 63.031 63.100 0.053 0.000 0.784 57 P CB 0.931 32.682 31.700 0.085 0.000 0.923 58 T N -0.131 114.455 114.554 0.053 0.000 2.853 58 T HA 0.335 4.686 4.350 0.001 0.000 0.311 58 T C 0.314 175.074 174.700 0.100 0.000 1.307 58 T CA -0.361 61.773 62.100 0.057 0.000 1.019 58 T CB 0.662 69.543 68.868 0.023 0.000 1.264 58 T HN 0.148 nan 8.240 nan 0.000 0.497 59 S N 2.188 117.976 115.700 0.146 0.000 2.554 59 S HA 0.191 4.661 4.470 0.001 0.000 0.226 59 S C 0.597 175.374 174.600 0.295 0.000 0.980 59 S CA -0.495 57.868 58.200 0.271 0.000 0.939 59 S CB -0.265 63.046 63.200 0.185 0.000 0.832 59 S HN 0.718 nan 8.310 nan 0.000 0.486 60 N N 3.757 122.559 118.700 0.171 0.000 2.160 60 N HA -0.035 4.705 4.740 0.001 0.000 0.283 60 N C -1.944 173.705 175.510 0.233 0.000 1.363 60 N CA -0.972 52.159 53.050 0.136 0.000 0.848 60 N CB 0.729 39.249 38.487 0.056 0.000 1.127 60 N HN 0.055 nan 8.380 nan 0.000 0.493 61 P HA -0.058 nan 4.420 nan 0.000 0.221 61 P C 0.496 177.882 177.300 0.143 0.000 1.150 61 P CA 0.854 64.058 63.100 0.174 0.000 0.800 61 P CB 0.325 32.061 31.700 0.060 0.000 0.787 62 D N -0.663 119.789 120.400 0.088 0.000 2.117 62 D HA -0.139 4.501 4.640 0.001 0.000 0.198 62 D C 2.091 178.420 176.300 0.048 0.000 0.982 62 D CA 1.058 55.090 54.000 0.054 0.000 0.828 62 D CB -0.290 40.530 40.800 0.032 0.000 0.967 62 D HN 0.037 nan 8.370 nan 0.000 0.464 63 R N -0.122 120.398 120.500 0.034 0.000 2.075 63 R HA -0.081 4.259 4.340 0.001 0.000 0.232 63 R C 2.183 178.458 176.300 -0.041 0.000 1.126 63 R CA 0.875 56.956 56.100 -0.033 0.000 0.963 63 R CB -0.674 29.567 30.300 -0.097 0.000 0.858 63 R HN 0.045 nan 8.270 nan 0.000 0.435 64 F N 0.288 120.227 119.950 -0.019 0.000 2.134 64 F HA -0.100 4.428 4.527 0.001 0.000 0.299 64 F C 2.352 178.133 175.800 -0.031 0.000 1.097 64 F CA 1.561 59.544 58.000 -0.029 0.000 1.264 64 F CB -0.767 38.210 39.000 -0.040 0.000 1.001 64 F HN 0.178 nan 8.300 nan 0.000 0.479 65 A N 0.022 122.938 122.820 0.160 0.000 1.908 65 A HA -0.176 4.145 4.320 0.001 0.000 0.218 65 A C 2.240 179.853 177.584 0.047 0.000 1.181 65 A CA 1.737 53.819 52.037 0.074 0.000 0.627 65 A CB -1.122 17.904 19.000 0.043 0.000 0.818 65 A HN 0.395 nan 8.150 nan 0.000 0.445 66 L N -0.689 120.554 121.223 0.034 0.000 2.056 66 L HA -0.137 4.204 4.340 0.001 0.000 0.207 66 L C 2.524 179.403 176.870 0.016 0.000 1.078 66 L CA 1.035 55.885 54.840 0.017 0.000 0.749 66 L CB -0.503 41.558 42.059 0.004 0.000 0.901 66 L HN 0.248 nan 8.230 nan 0.000 0.433 67 V N -0.062 119.857 119.914 0.008 0.000 2.358 67 V HA -0.267 3.854 4.120 0.001 0.000 0.246 67 V C 2.373 178.482 176.094 0.026 0.000 1.047 67 V CA 1.556 63.857 62.300 0.001 0.000 1.035 67 V CB -0.448 31.352 31.823 -0.039 0.000 0.658 67 V HN 0.333 nan 8.190 nan 0.000 0.452 68 L N -0.136 121.118 121.223 0.051 0.000 2.083 68 L HA -0.195 4.146 4.340 0.001 0.000 0.209 68 L C 2.643 179.522 176.870 0.016 0.000 1.083 68 L CA 1.687 56.551 54.840 0.041 0.000 0.752 68 L CB -0.512 41.579 42.059 0.052 0.000 0.899 68 L HN 0.359 nan 8.230 nan 0.000 0.433 69 E N 0.512 120.723 120.200 0.019 0.000 2.072 69 E HA -0.148 4.202 4.350 0.001 0.000 0.191 69 E C 2.132 178.746 176.600 0.024 0.000 0.985 69 E CA 1.423 57.829 56.400 0.010 0.000 0.801 69 E CB -0.370 29.337 29.700 0.012 0.000 0.750 69 E HN 0.327 nan 8.360 nan 0.000 0.452 70 G N 0.428 109.261 108.800 0.055 0.000 2.408 70 G HA2 -0.201 3.759 3.960 0.001 0.000 0.217 70 G HA3 -0.201 3.759 3.960 0.001 0.000 0.217 70 G C 1.678 176.669 174.900 0.151 0.000 1.150 70 G CA 0.871 46.055 45.100 0.140 0.000 0.776 70 G HN 0.308 nan 8.290 nan 0.000 0.542 71 I N 0.015 120.613 120.570 0.045 0.000 2.252 71 I HA -0.124 4.047 4.170 0.001 0.000 0.245 71 I C 3.005 179.080 176.117 -0.071 0.000 1.102 71 I CA 0.823 62.116 61.300 -0.011 0.000 1.385 71 I CB -0.185 37.800 38.000 -0.026 0.000 1.064 71 I HN 0.067 nan 8.210 nan 0.000 0.414 72 R N 0.993 121.457 120.500 -0.060 0.000 2.096 72 R HA -0.183 4.158 4.340 0.001 0.000 0.235 72 R C 2.624 178.855 176.300 -0.115 0.000 1.127 72 R CA 1.874 57.920 56.100 -0.090 0.000 0.968 72 R CB -0.418 29.845 30.300 -0.062 0.000 0.861 72 R HN 0.379 nan 8.270 nan 0.000 0.440 73 K N 0.362 120.694 120.400 -0.113 0.000 2.067 73 K HA -0.087 4.234 4.320 0.001 0.000 0.203 73 K C 1.679 178.093 176.600 -0.311 0.000 1.048 73 K CA 1.513 57.668 56.287 -0.219 0.000 0.954 73 K CB -0.721 31.612 32.500 -0.278 0.000 0.737 73 K HN 0.400 nan 8.250 nan 0.000 0.444 74 H N -0.892 118.129 119.070 -0.081 0.000 2.525 74 H HA 0.488 5.045 4.556 0.002 0.000 0.275 74 H C 0.736 175.984 175.328 -0.132 0.000 0.984 74 H CA 0.674 56.681 56.048 -0.068 0.000 1.264 74 H CB 0.774 30.513 29.762 -0.039 0.000 1.432 74 H HN 0.477 nan 8.280 nan 0.000 0.549 75 A N 1.636 124.330 122.820 -0.211 0.000 3.105 75 A HA 0.285 4.605 4.320 0.001 0.000 0.336 75 A C -2.604 174.530 177.584 -0.749 0.000 1.042 75 A CA -1.402 50.196 52.037 -0.733 0.000 0.851 75 A CB 0.050 18.561 19.000 -0.815 0.000 1.068 75 A HN -0.013 nan 8.150 nan 0.000 0.477 76 P HA 0.422 nan 4.420 nan 0.000 0.271 76 P C 0.659 177.866 177.300 -0.155 0.000 1.220 76 P CA 1.462 64.435 63.100 -0.211 0.000 0.768 76 P CB 1.078 32.728 31.700 -0.082 0.000 0.848 80 T N 2.188 116.732 114.554 -0.017 0.000 2.799 80 T HA 0.552 4.902 4.350 0.001 0.000 0.286 80 T C -0.595 174.107 174.700 0.002 0.000 0.973 80 T CA -0.589 61.509 62.100 -0.003 0.000 1.035 80 T CB 2.080 70.941 68.868 -0.012 0.000 0.932 80 T HN 0.650 nan 8.240 nan 0.000 0.469 81 Q N 2.961 122.775 119.800 0.024 0.000 2.303 81 Q HA 0.520 4.860 4.340 0.001 0.000 0.267 81 Q C -0.625 175.367 176.000 -0.014 0.000 1.011 81 Q CA -0.931 54.889 55.803 0.028 0.000 0.740 81 Q CB 1.745 30.544 28.738 0.102 0.000 1.250 81 Q HN 0.879 nan 8.270 nan 0.000 0.458 82 V N 1.160 121.033 119.914 -0.068 0.000 2.732 82 V HA 0.570 4.691 4.120 0.001 0.000 0.297 82 V C 0.050 176.040 176.094 -0.172 0.000 1.060 82 V CA -0.529 61.689 62.300 -0.137 0.000 1.038 82 V CB 1.573 33.149 31.823 -0.412 0.000 1.003 82 V HN 0.699 nan 8.190 nan 0.000 0.481 83 S N 2.242 117.807 115.700 -0.225 0.000 2.537 83 S HA 0.443 4.913 4.470 0.001 0.000 0.275 83 S C 0.899 175.434 174.600 -0.108 0.000 1.272 83 S CA 0.098 58.155 58.200 -0.239 0.000 1.050 83 S CB 0.950 63.685 63.200 -0.776 0.000 0.961 83 S HN 1.374 nan 8.310 nan 0.000 0.496 84 T N 1.803 116.366 114.554 0.016 0.000 3.214 84 T HA 0.395 4.746 4.350 0.001 0.000 0.264 84 T C 0.821 175.609 174.700 0.147 0.000 1.012 84 T CA -0.171 61.966 62.100 0.061 0.000 0.901 84 T CB -0.217 68.694 68.868 0.072 0.000 1.070 84 T HN 0.634 nan 8.240 nan 0.000 0.561 85 G N -0.244 108.666 108.800 0.184 0.000 2.606 85 G HA2 0.583 4.544 3.960 0.001 0.000 0.252 85 G HA3 0.583 4.544 3.960 0.001 0.000 0.252 85 G C 0.084 175.131 174.900 0.246 0.000 1.206 85 G CA -0.099 45.188 45.100 0.313 0.000 0.861 85 G HN 0.836 nan 8.290 nan 0.000 0.561 86 G N -0.659 108.314 108.800 0.287 0.000 2.356 86 G HA2 0.523 4.484 3.960 0.001 0.000 0.294 86 G HA3 0.523 4.484 3.960 0.001 0.000 0.294 86 G C -0.465 174.540 174.900 0.174 0.000 1.423 86 G CA -0.758 44.456 45.100 0.191 0.000 0.806 86 G HN 0.917 nan 8.290 nan 0.000 0.527 87 R N -0.415 120.152 120.500 0.110 0.000 2.707 87 R HA 0.562 4.903 4.340 0.001 0.000 0.270 87 R C -0.119 176.212 176.300 0.051 0.000 1.083 87 R CA -0.182 55.966 56.100 0.079 0.000 1.182 87 R CB 0.325 30.659 30.300 0.058 0.000 1.084 87 R HN 0.279 nan 8.270 nan 0.000 0.528 88 S N 0.049 115.768 115.700 0.031 0.000 2.533 88 S HA 0.345 4.816 4.470 0.001 0.000 0.282 88 S C 1.105 175.703 174.600 -0.005 0.000 1.304 88 S CA 0.451 58.651 58.200 0.000 0.000 1.063 88 S CB 1.022 64.219 63.200 -0.004 0.000 0.881 88 S HN 0.910 nan 8.310 nan 0.000 0.493 89 G N 1.782 110.571 108.800 -0.020 0.000 2.254 89 G HA2 -0.159 3.802 3.960 0.001 0.000 0.225 89 G HA3 -0.159 3.802 3.960 0.001 0.000 0.225 89 G C 0.217 175.100 174.900 -0.028 0.000 1.003 89 G CA -0.231 44.855 45.100 -0.023 0.000 0.622 89 G HN 1.198 nan 8.290 nan 0.000 0.507 90 A N 0.932 123.742 122.820 -0.017 0.000 2.450 90 A HA 0.717 5.038 4.320 0.001 0.000 0.255 90 A C 1.241 178.797 177.584 -0.047 0.000 1.096 90 A CA 1.479 53.504 52.037 -0.020 0.000 0.778 90 A CB 0.511 19.518 19.000 0.011 0.000 1.031 90 A HN 1.647 nan 8.150 nan 0.000 0.494 91 G N 0.819 109.570 108.800 -0.083 0.000 3.434 91 G HA2 0.210 4.170 3.960 0.001 0.000 0.192 91 G HA3 0.210 4.170 3.960 0.001 0.000 0.192 91 G C 0.688 175.464 174.900 -0.207 0.000 1.704 91 G CA -0.008 45.004 45.100 -0.147 0.000 0.936 91 G HN 0.602 nan 8.290 nan 0.000 0.623 92 N N 0.989 119.435 118.700 -0.423 0.000 2.443 92 N HA -0.093 4.647 4.740 0.001 0.000 0.184 92 N C 2.196 177.556 175.510 -0.250 0.000 1.037 92 N CA 1.289 53.886 53.050 -0.755 0.000 0.896 92 N CB -0.260 37.464 38.487 -1.272 0.000 0.959 92 N HN 0.544 nan 8.380 nan 0.000 0.442 93 E N 0.591 120.719 120.200 -0.120 0.000 2.267 93 E HA -0.108 4.243 4.350 0.001 0.000 0.197 93 E C 1.728 178.361 176.600 0.055 0.000 0.998 93 E CA 0.703 57.099 56.400 -0.007 0.000 0.830 93 E CB -0.744 28.951 29.700 -0.008 0.000 0.751 93 E HN 0.506 nan 8.360 nan 0.000 0.491 94 R N 0.100 120.638 120.500 0.063 0.000 2.237 94 R HA 0.087 4.428 4.340 0.001 0.000 0.219 94 R C 2.075 178.454 176.300 0.132 0.000 1.080 94 R CA 1.029 57.191 56.100 0.102 0.000 0.995 94 R CB -0.128 30.233 30.300 0.102 0.000 0.875 94 R HN 0.492 nan 8.270 nan 0.000 0.462 95 G N -0.492 108.453 108.800 0.242 0.000 3.993 95 G HA2 0.408 4.369 3.960 0.001 0.000 0.294 95 G HA3 0.408 4.369 3.960 0.001 0.000 0.294 95 G C 0.031 175.051 174.900 0.200 0.000 1.043 95 G CA -0.130 45.123 45.100 0.254 0.000 0.839 95 G HN 0.244 nan 8.290 nan 0.000 0.516 99 S N 0.639 115.857 115.700 -0.804 0.000 2.507 99 S HA -0.004 4.467 4.470 0.001 0.000 0.235 99 S C 1.560 175.819 174.600 -0.569 0.000 0.988 99 S CA 0.637 58.108 58.200 -1.214 0.000 0.944 99 S CB -0.389 62.359 63.200 -0.752 0.000 0.762 99 S HN 0.430 nan 8.310 nan 0.000 0.526 100 L N 0.433 121.444 121.223 -0.353 0.000 2.551 100 L HA 0.200 4.541 4.340 0.001 0.000 0.228 100 L C 0.761 177.536 176.870 -0.159 0.000 1.153 100 L CA 0.085 54.808 54.840 -0.196 0.000 0.851 100 L CB -0.614 41.361 42.059 -0.140 0.000 0.959 100 L HN 0.261 nan 8.230 nan 0.000 0.451 101 R N -0.782 119.599 120.500 -0.199 0.000 3.152 101 R HA -0.128 4.212 4.340 0.001 0.000 0.252 101 R C -2.212 174.045 176.300 -0.070 0.000 0.930 101 R CA -0.212 55.832 56.100 -0.094 0.000 0.642 101 R CB -1.805 28.477 30.300 -0.030 0.000 1.205 101 R HN 0.284 nan 8.270 nan 0.000 0.452 102 P HA 0.085 nan 4.420 nan 0.000 0.274 102 P C 0.055 177.329 177.300 -0.044 0.000 1.256 102 P CA -0.219 62.843 63.100 -0.064 0.000 0.795 102 P CB 0.625 32.275 31.700 -0.083 0.000 1.038 106 S N 0.571 116.338 115.700 0.112 0.000 2.564 106 S HA 0.583 5.053 4.470 0.001 0.000 0.278 106 S C -0.315 174.371 174.600 0.144 0.000 1.333 106 S CA -0.066 58.241 58.200 0.178 0.000 1.048 106 S CB 1.123 64.512 63.200 0.316 0.000 0.900 106 S HN 1.957 nan 8.310 nan 0.000 0.505 107 L N 2.546 123.855 121.223 0.143 0.000 2.518 107 L HA 0.629 4.969 4.340 0.001 0.000 0.262 107 L C -0.223 176.738 176.870 0.152 0.000 0.982 107 L CA -0.339 54.576 54.840 0.124 0.000 0.873 107 L CB 1.065 43.168 42.059 0.074 0.000 1.198 107 L HN 0.980 nan 8.230 nan 0.000 0.427 108 A N 2.449 125.394 122.820 0.208 0.000 2.396 108 A HA 0.468 4.788 4.320 0.001 0.000 0.279 108 A C 1.093 178.746 177.584 0.115 0.000 1.165 108 A CA 0.366 52.549 52.037 0.244 0.000 0.824 108 A CB -0.138 19.030 19.000 0.279 0.000 1.100 108 A HN 0.855 nan 8.150 nan 0.000 0.516 109 T N 0.171 114.794 114.554 0.116 0.000 3.144 109 T HA 0.480 4.831 4.350 0.001 0.000 0.249 109 T C 0.695 175.433 174.700 0.064 0.000 1.089 109 T CA 0.349 62.493 62.100 0.074 0.000 0.989 109 T CB -0.135 68.772 68.868 0.066 0.000 0.992 109 T HN 1.275 nan 8.240 nan 0.000 0.540 110 G N -0.209 108.630 108.800 0.064 0.000 2.600 110 G HA2 0.545 4.506 3.960 0.001 0.000 0.293 110 G HA3 0.545 4.506 3.960 0.001 0.000 0.293 110 G C -1.506 173.375 174.900 -0.031 0.000 1.408 110 G CA -0.791 44.331 45.100 0.037 0.000 0.782 110 G HN 0.157 nan 8.290 nan 0.000 0.482 111 S N -1.522 114.153 115.700 -0.042 0.000 2.608 111 S HA 0.823 5.293 4.470 0.001 0.000 0.291 111 S C -0.717 173.873 174.600 -0.016 0.000 1.146 111 S CA -0.620 57.516 58.200 -0.107 0.000 1.043 111 S CB 1.775 64.912 63.200 -0.105 0.000 1.037 111 S HN 1.165 nan 8.310 nan 0.000 0.520 112 V N 2.112 122.006 119.914 -0.033 0.000 3.120 112 V HA 0.446 4.567 4.120 0.001 0.000 0.303 112 V C -1.603 174.538 176.094 0.078 0.000 1.238 112 V CA -0.986 61.360 62.300 0.076 0.000 1.008 112 V CB 2.449 34.388 31.823 0.192 0.000 1.064 112 V HN 0.839 nan 8.190 nan 0.000 0.434 113 N N 2.987 121.774 118.700 0.146 0.000 2.520 113 N HA 0.467 5.208 4.740 0.001 0.000 0.273 113 N C -0.884 174.838 175.510 0.354 0.000 1.155 113 N CA 0.090 53.244 53.050 0.173 0.000 0.967 113 N CB 0.559 39.123 38.487 0.129 0.000 1.092 113 N HN 0.482 nan 8.380 nan 0.000 0.457 114 F N 2.103 122.065 119.950 0.020 0.000 2.525 114 F HA 0.439 4.966 4.527 -0.001 0.000 0.346 114 F C -1.071 174.733 175.800 0.007 0.000 1.072 114 F CA -2.042 55.954 58.000 -0.007 0.000 1.033 114 F CB 0.357 39.328 39.000 -0.047 0.000 1.324 114 F HN 0.339 nan 8.300 nan 0.000 0.491 115 P HA -0.115 nan 4.420 nan 0.000 0.216 115 P C 0.910 178.249 177.300 0.065 0.000 1.150 115 P CA 2.478 65.600 63.100 0.038 0.000 0.837 115 P CB 0.069 31.755 31.700 -0.024 0.000 0.786 116 T N -5.468 109.141 114.554 0.091 0.000 3.004 116 T HA 0.278 4.629 4.350 0.001 0.000 0.266 116 T C 0.585 175.333 174.700 0.081 0.000 0.986 116 T CA -0.470 61.673 62.100 0.071 0.000 0.902 116 T CB 0.155 69.055 68.868 0.054 0.000 1.118 116 T HN 0.195 nan 8.240 nan 0.000 0.522 117 R N -0.496 120.074 120.500 0.116 0.000 2.844 117 R HA 0.759 5.099 4.340 0.001 0.000 0.264 117 R C -1.953 174.401 176.300 0.091 0.000 1.077 117 R CA -1.005 55.148 56.100 0.088 0.000 0.953 117 R CB 0.947 31.291 30.300 0.073 0.000 1.272 117 R HN -0.054 nan 8.270 nan 0.000 0.447 118 V N 1.692 121.629 119.914 0.037 0.000 2.465 118 V HA 0.172 4.293 4.120 0.001 0.000 0.279 118 V C -0.864 175.188 176.094 -0.070 0.000 1.045 118 V CA -0.500 61.798 62.300 -0.002 0.000 0.938 118 V CB 0.877 32.692 31.823 -0.012 0.000 0.986 118 V HN 0.583 nan 8.190 nan 0.000 0.467 119 Y N 4.539 124.585 120.300 -0.424 0.000 2.594 119 Y HA 0.221 4.772 4.550 0.002 0.000 0.344 119 Y C 0.512 176.196 175.900 -0.360 0.000 1.185 119 Y CA -1.338 56.363 58.100 -0.666 0.000 1.565 119 Y CB -0.504 37.064 38.460 -1.486 0.000 1.415 119 Y HN 0.644 nan 8.280 nan 0.000 0.488 120 D N 5.067 125.297 120.400 -0.284 0.000 2.348 120 D HA 0.064 4.705 4.640 0.001 0.000 0.253 120 D C -0.444 175.629 176.300 -0.380 0.000 1.161 120 D CA 0.393 54.234 54.000 -0.265 0.000 0.876 120 D CB 0.640 41.361 40.800 -0.132 0.000 1.160 120 D HN 0.542 nan 8.370 nan 0.000 0.459 121 N N 3.519 122.028 118.700 -0.318 0.000 2.750 121 N HA 0.209 4.949 4.740 0.001 0.000 0.253 121 N C -2.685 172.751 175.510 -0.124 0.000 1.408 121 N CA -1.008 51.890 53.050 -0.254 0.000 0.780 121 N CB 1.755 40.053 38.487 -0.315 0.000 1.191 121 N HN 0.057 nan 8.380 nan 0.000 0.511 122 P HA 0.078 nan 4.420 nan 0.000 0.266 122 P C -1.671 175.617 177.300 -0.021 0.000 1.193 122 P CA -0.662 62.408 63.100 -0.049 0.000 0.770 122 P CB 0.533 32.206 31.700 -0.045 0.000 0.836 123 P HA -0.224 nan 4.420 nan 0.000 0.216 123 P C 1.422 178.740 177.300 0.030 0.000 1.150 123 P CA 1.486 64.593 63.100 0.012 0.000 0.843 123 P CB -0.226 31.481 31.700 0.011 0.000 0.787 124 E N -0.184 120.031 120.200 0.025 0.000 2.110 124 E HA -0.181 4.170 4.350 0.001 0.000 0.193 124 E C 1.956 178.608 176.600 0.086 0.000 0.988 124 E CA 1.127 57.554 56.400 0.045 0.000 0.804 124 E CB -1.344 28.364 29.700 0.014 0.000 0.745 124 E HN 0.208 nan 8.360 nan 0.000 0.458 125 L N 1.412 122.669 121.223 0.057 0.000 2.072 125 L HA -0.085 4.255 4.340 0.001 0.000 0.205 125 L C 2.473 179.437 176.870 0.157 0.000 1.079 125 L CA 1.076 55.976 54.840 0.099 0.000 0.752 125 L CB -0.357 41.715 42.059 0.023 0.000 0.906 125 L HN -0.058 nan 8.230 nan 0.000 0.436 126 V N 0.122 120.088 119.914 0.086 0.000 2.287 126 V HA -0.320 3.801 4.120 0.001 0.000 0.248 126 V C 2.303 178.451 176.094 0.090 0.000 1.053 126 V CA 2.068 64.413 62.300 0.076 0.000 1.027 126 V CB -0.873 30.975 31.823 0.042 0.000 0.646 126 V HN 0.457 nan 8.190 nan 0.000 0.447 127 D N -1.393 119.064 120.400 0.096 0.000 2.097 127 D HA -0.218 4.423 4.640 0.001 0.000 0.195 127 D C 1.720 178.086 176.300 0.110 0.000 0.989 127 D CA 1.522 55.573 54.000 0.085 0.000 0.827 127 D CB -0.316 40.533 40.800 0.082 0.000 0.966 127 D HN 0.655 nan 8.370 nan 0.000 0.456 128 W N 1.542 122.841 121.300 -0.001 0.000 2.355 128 W HA -0.094 4.566 4.660 0.001 0.000 0.309 128 W C 2.132 178.656 176.519 0.009 0.000 1.206 128 W CA 1.085 58.431 57.345 0.002 0.000 1.284 128 W CB -0.433 29.027 29.460 0.001 0.000 1.145 128 W HN -0.103 nan 8.180 nan 0.000 0.502 129 L N 0.437 121.760 121.223 0.165 0.000 2.042 129 L HA -0.225 4.116 4.340 0.001 0.000 0.210 129 L C 2.718 179.512 176.870 -0.126 0.000 1.076 129 L CA 1.543 56.376 54.840 -0.013 0.000 0.749 129 L CB -1.386 40.755 42.059 0.136 0.000 0.893 129 L HN 0.112 nan 8.230 nan 0.000 0.432 130 A N -0.118 122.666 122.820 -0.059 0.000 1.902 130 A HA -0.155 4.166 4.320 0.001 0.000 0.217 130 A C 2.517 180.029 177.584 -0.120 0.000 1.181 130 A CA 1.691 53.690 52.037 -0.063 0.000 0.623 130 A CB -0.688 18.299 19.000 -0.022 0.000 0.818 130 A HN 0.407 nan 8.150 nan 0.000 0.443 131 A N -0.411 122.308 122.820 -0.168 0.000 1.933 131 A HA -0.019 4.301 4.320 0.001 0.000 0.218 131 A C 1.317 178.723 177.584 -0.296 0.000 1.175 131 A CA 0.916 52.828 52.037 -0.207 0.000 0.628 131 A CB -0.318 18.562 19.000 -0.200 0.000 0.814 131 A HN 0.495 nan 8.150 nan 0.000 0.444 135 T N 0.408 114.823 114.554 -0.231 0.000 2.746 135 T HA -0.089 4.261 4.350 0.001 0.000 0.267 135 T C 0.923 175.362 174.700 -0.434 0.000 1.039 135 T CA 1.506 63.373 62.100 -0.387 0.000 1.142 135 T CB -0.247 68.275 68.868 -0.576 0.000 0.866 135 T HN 0.216 nan 8.240 nan 0.000 0.444 136 Y N 0.671 120.910 120.300 -0.101 0.000 2.532 136 Y HA 0.424 4.975 4.550 0.001 0.000 0.283 136 Y C 1.684 177.541 175.900 -0.071 0.000 1.181 136 Y CA -0.705 57.345 58.100 -0.084 0.000 1.256 136 Y CB -0.418 37.985 38.460 -0.095 0.000 1.112 136 Y HN 0.298 nan 8.280 nan 0.000 0.521 137 G N 1.171 109.979 108.800 0.014 0.000 2.249 137 G HA2 -0.319 3.642 3.960 0.001 0.000 0.273 137 G HA3 -0.319 3.642 3.960 0.001 0.000 0.273 137 G C 0.006 174.909 174.900 0.006 0.000 1.036 137 G CA 0.142 45.242 45.100 -0.000 0.000 0.824 137 G HN 0.403 nan 8.290 nan 0.000 0.504 138 I N 0.064 120.641 120.570 0.010 0.000 2.365 138 I HA 0.258 4.429 4.170 0.001 0.000 0.291 138 I C 0.832 176.943 176.117 -0.011 0.000 1.004 138 I CA -0.571 60.727 61.300 -0.002 0.000 1.311 138 I CB 1.411 39.408 38.000 -0.005 0.000 1.401 138 I HN 0.027 nan 8.210 nan 0.000 0.491 139 K N 8.348 128.741 120.400 -0.011 0.000 2.316 139 K HA 0.348 4.669 4.320 0.001 0.000 0.289 139 K C -2.431 174.174 176.600 0.008 0.000 1.070 139 K CA -1.471 54.812 56.287 -0.005 0.000 0.928 139 K CB 0.789 33.282 32.500 -0.012 0.000 1.039 139 K HN 0.214 nan 8.250 nan 0.000 0.480 140 P HA 0.081 nan 4.420 nan 0.000 0.278 140 P C -1.345 175.994 177.300 0.065 0.000 1.238 140 P CA -0.275 62.845 63.100 0.033 0.000 0.794 140 P CB 0.760 32.474 31.700 0.022 0.000 0.955 141 E N 2.036 122.290 120.200 0.089 0.000 2.073 141 E HA 0.269 4.620 4.350 0.001 0.000 0.269 141 E C -0.930 175.708 176.600 0.063 0.000 0.917 141 E CA -0.758 55.717 56.400 0.126 0.000 0.757 141 E CB 0.573 30.384 29.700 0.185 0.000 1.111 141 E HN 0.086 nan 8.360 nan 0.000 0.410 142 V N 5.021 124.937 119.914 0.003 0.000 2.485 142 V HA -0.005 4.116 4.120 0.001 0.000 0.287 142 V C 0.223 176.282 176.094 -0.058 0.000 1.022 142 V CA 0.160 62.450 62.300 -0.016 0.000 1.067 142 V CB 0.820 32.617 31.823 -0.043 0.000 0.967 142 V HN 0.664 nan 8.190 nan 0.000 0.479 143 E N 4.292 124.493 120.200 0.002 0.000 2.001 143 E HA 0.412 4.763 4.350 0.001 0.000 0.279 143 E C 0.111 176.637 176.600 -0.123 0.000 1.045 143 E CA -0.199 56.137 56.400 -0.106 0.000 0.833 143 E CB 1.457 31.185 29.700 0.047 0.000 1.077 143 E HN 0.689 nan 8.360 nan 0.000 0.397 144 A N 3.890 126.596 122.820 -0.191 0.000 2.478 144 A HA 0.347 4.667 4.320 0.001 0.000 0.327 144 A C 0.137 177.696 177.584 -0.042 0.000 1.431 144 A CA -0.468 51.536 52.037 -0.054 0.000 1.014 144 A CB -0.490 18.486 19.000 -0.040 0.000 1.143 144 A HN 0.503 nan 8.150 nan 0.000 0.532 145 F N 0.353 120.426 119.950 0.205 0.000 2.789 145 F HA 0.173 4.702 4.527 0.002 0.000 0.300 145 F C 0.800 176.756 175.800 0.260 0.000 1.132 145 F CA 0.496 58.656 58.000 0.267 0.000 1.404 145 F CB 0.492 39.697 39.000 0.342 0.000 1.114 145 F HN 0.435 nan 8.300 nan 0.000 0.584 146 D N -1.685 118.929 120.400 0.357 0.000 2.622 146 D HA 0.148 4.789 4.640 0.001 0.000 0.255 146 D C 0.511 176.946 176.300 0.224 0.000 1.246 146 D CA -0.529 53.662 54.000 0.319 0.000 0.795 146 D CB 1.469 42.432 40.800 0.270 0.000 1.369 146 D HN -0.103 nan 8.370 nan 0.000 0.425 147 L N 1.661 123.065 121.223 0.303 0.000 2.012 147 L HA -0.045 4.295 4.340 0.001 0.000 0.210 147 L C 1.248 178.288 176.870 0.283 0.000 1.073 147 L CA 1.938 56.960 54.840 0.303 0.000 0.748 147 L CB -0.822 41.499 42.059 0.437 0.000 0.891 147 L HN 0.526 nan 8.230 nan 0.000 0.431 151 F N 2.272 122.216 119.950 -0.010 0.000 2.134 151 F HA -0.154 4.373 4.527 0.000 0.000 0.299 151 F C 2.749 178.552 175.800 0.005 0.000 1.097 151 F CA 1.649 59.649 58.000 -0.000 0.000 1.264 151 F CB -0.214 38.794 39.000 0.013 0.000 1.001 151 F HN 0.080 nan 8.300 nan 0.000 0.479 152 Q N 0.109 120.017 119.800 0.180 0.000 2.084 152 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 152 Q C 2.571 178.606 176.000 0.058 0.000 0.978 152 Q CA 1.503 57.370 55.803 0.106 0.000 0.844 152 Q CB -0.832 27.961 28.738 0.092 0.000 0.898 152 Q HN 0.426 nan 8.270 nan 0.000 0.426 153 A N 0.860 123.699 122.820 0.032 0.000 1.902 153 A HA -0.119 4.201 4.320 0.001 0.000 0.217 153 A C 2.298 179.877 177.584 -0.008 0.000 1.181 153 A CA 2.025 54.064 52.037 0.003 0.000 0.623 153 A CB -0.680 18.306 19.000 -0.023 0.000 0.818 153 A HN 0.380 nan 8.150 nan 0.000 0.443 154 A N -0.165 122.639 122.820 -0.028 0.000 1.930 154 A HA 0.384 4.704 4.320 0.001 0.000 0.217 154 A C 1.751 179.337 177.584 0.003 0.000 1.175 154 A CA 1.336 53.352 52.037 -0.034 0.000 0.627 154 A CB -1.069 17.878 19.000 -0.088 0.000 0.815 154 A HN 1.074 nan 8.150 nan 0.000 0.443 158 A N 0.978 123.800 122.820 0.003 0.000 1.933 158 A HA 0.139 4.460 4.320 0.001 0.000 0.218 158 A C 1.947 179.534 177.584 0.005 0.000 1.175 158 A CA 1.776 53.816 52.037 0.005 0.000 0.628 158 A CB -0.525 18.482 19.000 0.011 0.000 0.814 158 A HN 0.490 nan 8.150 nan 0.000 0.444 159 A N -2.113 120.711 122.820 0.007 0.000 2.169 159 A HA 0.401 4.722 4.320 0.001 0.000 0.212 159 A C 1.846 179.429 177.584 -0.001 0.000 1.153 159 A CA 1.286 53.326 52.037 0.005 0.000 0.756 159 A CB -0.742 18.263 19.000 0.009 0.000 0.813 159 A HN 1.855 nan 8.150 nan 0.000 0.471 160 G N -2.125 106.673 108.800 -0.004 0.000 2.175 160 G HA2 -0.074 3.886 3.960 0.001 0.000 0.244 160 G HA3 -0.074 3.886 3.960 0.001 0.000 0.244 160 G C 1.142 176.033 174.900 -0.015 0.000 0.982 160 G CA 0.878 45.972 45.100 -0.010 0.000 0.641 160 G HN 1.347 nan 8.290 nan 0.000 0.527 161 A N -0.628 122.185 122.820 -0.011 0.000 1.969 161 A HA 0.510 4.831 4.320 0.001 0.000 0.218 161 A C 1.146 178.718 177.584 -0.019 0.000 1.169 161 A CA 1.363 53.391 52.037 -0.016 0.000 0.635 161 A CB -0.018 18.979 19.000 -0.005 0.000 0.810 161 A HN 0.837 nan 8.150 nan 0.000 0.445 162 I N 0.515 121.077 120.570 -0.012 0.000 2.406 162 I HA 0.312 4.483 4.170 0.001 0.000 0.290 162 I C -0.987 175.123 176.117 -0.012 0.000 0.999 162 I CA -0.795 60.498 61.300 -0.012 0.000 1.124 162 I CB 2.123 40.120 38.000 -0.004 0.000 1.289 162 I HN -0.163 nan 8.210 nan 0.000 0.441 163 V N 5.489 125.394 119.914 -0.015 0.000 2.481 163 V HA 0.784 4.905 4.120 0.001 0.000 0.286 163 V C 0.770 176.859 176.094 -0.008 0.000 1.042 163 V CA 0.027 62.319 62.300 -0.014 0.000 0.928 163 V CB 0.848 32.658 31.823 -0.022 0.000 0.986 163 V HN 1.091 nan 8.190 nan 0.000 0.462 164 G N 6.281 115.078 108.800 -0.005 0.000 2.741 164 G HA2 -0.116 3.844 3.960 0.001 0.000 0.222 164 G HA3 -0.116 3.844 3.960 0.001 0.000 0.222 164 G C -2.942 171.962 174.900 0.006 0.000 1.364 164 G CA -0.839 44.261 45.100 -0.001 0.000 0.866 164 G HN 0.683 nan 8.290 nan 0.000 0.555 165 P HA 0.417 nan 4.420 nan 0.000 0.268 165 P C 0.250 177.570 177.300 0.034 0.000 1.204 165 P CA -0.439 62.675 63.100 0.023 0.000 0.768 165 P CB 0.704 32.422 31.700 0.029 0.000 0.842 166 L N 3.994 125.236 121.223 0.031 0.000 2.426 166 L HA 0.217 4.558 4.340 0.001 0.000 0.271 166 L C 0.185 177.095 176.870 0.066 0.000 1.169 166 L CA 0.194 55.051 54.840 0.029 0.000 0.836 166 L CB 0.048 42.103 42.059 -0.005 0.000 1.112 166 L HN 0.424 nan 8.230 nan 0.000 0.465 167 H N 4.454 123.510 119.070 -0.024 0.000 2.646 167 H HA 0.542 5.098 4.556 0.001 0.000 0.328 167 H C -1.196 174.092 175.328 -0.067 0.000 0.998 167 H CA -0.450 55.578 56.048 -0.034 0.000 1.225 167 H CB 1.125 30.862 29.762 -0.041 0.000 1.457 167 H HN 0.601 nan 8.280 nan 0.000 0.505 168 I N 4.128 124.306 120.570 -0.654 0.000 2.530 168 I HA 0.323 4.494 4.170 0.001 0.000 0.297 168 I C -1.002 174.658 176.117 -0.760 0.000 1.011 168 I CA -0.728 60.235 61.300 -0.561 0.000 1.107 168 I CB 1.535 39.268 38.000 -0.445 0.000 1.285 168 I HN 0.661 nan 8.210 nan 0.000 0.436 169 Q N 6.234 125.724 119.800 -0.517 0.000 2.348 169 Q HA 0.391 4.732 4.340 0.001 0.000 0.265 169 Q C -1.826 173.978 176.000 -0.327 0.000 0.998 169 Q CA -0.707 54.863 55.803 -0.388 0.000 0.831 169 Q CB 1.005 29.632 28.738 -0.185 0.000 1.251 169 Q HN 0.524 nan 8.270 nan 0.000 0.456 170 F N 3.757 123.710 119.950 0.005 0.000 2.404 170 F HA 0.270 4.797 4.527 0.000 0.000 0.359 170 F C 0.195 176.029 175.800 0.056 0.000 1.134 170 F CA -0.540 57.475 58.000 0.025 0.000 1.160 170 F CB 0.322 39.425 39.000 0.172 0.000 1.186 170 F HN 0.223 nan 8.300 nan 0.000 0.526 174 I N 2.303 122.894 120.570 0.035 0.000 2.416 174 I HA 0.222 4.392 4.170 0.001 0.000 0.288 174 I C 0.757 176.862 176.117 -0.020 0.000 1.051 174 I CA -0.454 60.812 61.300 -0.057 0.000 1.375 174 I CB 1.390 39.290 38.000 -0.167 0.000 1.407 174 I HN -0.084 nan 8.210 nan 0.000 0.516 175 K N 6.731 127.106 120.400 -0.042 0.000 2.484 175 K HA -0.053 4.268 4.320 0.001 0.000 0.280 175 K C 0.348 176.965 176.600 0.029 0.000 1.013 175 K CA 0.361 56.648 56.287 -0.000 0.000 1.029 175 K CB 0.251 32.746 32.500 -0.009 0.000 0.902 175 K HN 0.739 nan 8.250 nan 0.000 0.481 176 N N -0.448 118.288 118.700 0.060 0.000 2.980 176 N HA -0.195 4.545 4.740 0.001 0.000 0.219 176 N C -0.659 174.928 175.510 0.127 0.000 0.883 176 N CA 1.491 54.594 53.050 0.088 0.000 1.018 176 N CB -1.224 37.320 38.487 0.095 0.000 1.041 176 N HN 0.622 nan 8.380 nan 0.000 0.592 180 V N 1.724 121.671 119.914 0.055 0.000 2.421 180 V HA 0.296 4.417 4.120 0.001 0.000 0.271 180 V C 0.242 176.392 176.094 0.092 0.000 1.031 180 V CA 0.659 62.972 62.300 0.021 0.000 1.032 180 V CB -0.093 31.592 31.823 -0.230 0.000 1.009 180 V HN 0.604 nan 8.190 nan 0.000 0.477 181 D N 3.994 124.497 120.400 0.171 0.000 2.855 181 D HA 0.258 4.899 4.640 0.001 0.000 0.241 181 D C 0.755 177.009 176.300 -0.077 0.000 1.277 181 D CA -0.692 53.348 54.000 0.066 0.000 0.918 181 D CB 1.982 42.754 40.800 -0.047 0.000 1.462 181 D HN 0.368 nan 8.370 nan 0.000 0.559 182 R N 3.038 123.307 120.500 -0.384 0.000 2.073 182 R HA -0.120 4.221 4.340 0.001 0.000 0.234 182 R C 1.472 177.479 176.300 -0.488 0.000 1.134 182 R CA 1.960 57.520 56.100 -0.900 0.000 0.952 182 R CB 0.003 29.648 30.300 -1.091 0.000 0.850 182 R HN 0.510 nan 8.270 nan 0.000 0.433 183 E N -0.630 119.378 120.200 -0.321 0.000 2.110 183 E HA -0.142 4.209 4.350 0.001 0.000 0.193 183 E C 1.906 178.372 176.600 -0.223 0.000 0.988 183 E CA 1.503 57.763 56.400 -0.233 0.000 0.804 183 E CB 0.017 29.610 29.700 -0.178 0.000 0.745 183 E HN 0.146 nan 8.360 nan 0.000 0.458 184 V N 1.212 120.960 119.914 -0.277 0.000 2.358 184 V HA -0.222 3.899 4.120 0.001 0.000 0.246 184 V C 2.237 177.966 176.094 -0.609 0.000 1.047 184 V CA 1.250 63.314 62.300 -0.393 0.000 1.035 184 V CB -0.345 31.214 31.823 -0.439 0.000 0.658 184 V HN 0.229 nan 8.190 nan 0.000 0.452 185 L N 0.383 121.301 121.223 -0.508 0.000 2.046 185 L HA -0.168 4.172 4.340 0.001 0.000 0.208 185 L C 2.374 179.001 176.870 -0.405 0.000 1.077 185 L CA 1.948 56.513 54.840 -0.458 0.000 0.747 185 L CB -0.720 41.234 42.059 -0.174 0.000 0.896 185 L HN 0.375 nan 8.230 nan 0.000 0.432 186 E N -1.383 118.635 120.200 -0.303 0.000 2.077 186 E HA -0.265 4.085 4.350 0.001 0.000 0.193 186 E C 2.046 178.545 176.600 -0.169 0.000 0.989 186 E CA 1.459 57.726 56.400 -0.222 0.000 0.800 186 E CB -0.305 29.291 29.700 -0.175 0.000 0.746 186 E HN 0.522 nan 8.360 nan 0.000 0.452 187 F N 0.431 120.222 119.950 -0.265 0.000 2.186 187 F HA -0.211 4.317 4.527 0.001 0.000 0.299 187 F C 1.904 177.611 175.800 -0.154 0.000 1.090 187 F CA 1.081 58.973 58.000 -0.181 0.000 1.307 187 F CB -0.101 38.809 39.000 -0.150 0.000 1.019 187 F HN 0.002 nan 8.300 nan 0.000 0.489 188 Y N 0.225 120.246 120.300 -0.464 0.000 2.097 188 Y HA -0.225 4.325 4.550 0.000 0.000 0.282 188 Y C 2.694 178.090 175.900 -0.839 0.000 1.152 188 Y CA 1.462 59.066 58.100 -0.826 0.000 1.136 188 Y CB -1.358 36.238 38.460 -1.440 0.000 0.975 188 Y HN -0.098 nan 8.280 nan 0.000 0.498 189 V N -0.055 119.493 119.914 -0.611 0.000 2.343 189 V HA -0.306 3.815 4.120 0.001 0.000 0.247 189 V C 2.206 178.117 176.094 -0.305 0.000 1.051 189 V CA 1.979 63.977 62.300 -0.503 0.000 1.036 189 V CB -0.782 30.746 31.823 -0.492 0.000 0.654 189 V HN 0.377 nan 8.190 nan 0.000 0.451 190 Q N -0.262 119.354 119.800 -0.306 0.000 2.084 190 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 190 Q C 2.373 178.170 176.000 -0.339 0.000 0.978 190 Q CA 2.122 57.768 55.803 -0.263 0.000 0.844 190 Q CB -0.371 28.225 28.738 -0.236 0.000 0.898 190 Q HN 0.651 nan 8.270 nan 0.000 0.426 191 T N 1.332 115.570 114.554 -0.527 0.000 2.777 191 T HA -0.128 4.223 4.350 0.001 0.000 0.266 191 T C 1.748 176.217 174.700 -0.385 0.000 1.040 191 T CA 0.925 62.706 62.100 -0.533 0.000 1.141 191 T CB -0.252 68.199 68.868 -0.695 0.000 0.868 191 T HN 0.133 nan 8.240 nan 0.000 0.444 192 L N 1.251 122.292 121.223 -0.304 0.000 2.046 192 L HA -0.003 4.338 4.340 0.001 0.000 0.208 192 L C 2.280 179.078 176.870 -0.120 0.000 1.077 192 L CA 1.847 56.582 54.840 -0.175 0.000 0.747 192 L CB -0.448 41.591 42.059 -0.033 0.000 0.896 192 L HN 0.017 nan 8.230 nan 0.000 0.432 193 K N -0.367 119.968 120.400 -0.107 0.000 2.097 193 K HA -0.205 4.116 4.320 0.001 0.000 0.206 193 K C 2.391 178.948 176.600 -0.071 0.000 1.049 193 K CA 1.593 57.847 56.287 -0.055 0.000 0.933 193 K CB -0.230 32.246 32.500 -0.039 0.000 0.717 193 K HN 0.326 nan 8.250 nan 0.000 0.442 194 R N -0.119 120.313 120.500 -0.114 0.000 2.075 194 R HA -0.032 4.308 4.340 0.001 0.000 0.232 194 R C 1.965 178.209 176.300 -0.092 0.000 1.126 194 R CA 1.473 57.516 56.100 -0.095 0.000 0.963 194 R CB -0.155 30.078 30.300 -0.112 0.000 0.858 194 R HN 0.198 nan 8.270 nan 0.000 0.435 195 L N -1.075 120.061 121.223 -0.144 0.000 2.127 195 L HA 0.098 4.438 4.340 0.001 0.000 0.203 195 L C 0.973 177.792 176.870 -0.084 0.000 1.080 195 L CA 0.539 55.298 54.840 -0.135 0.000 0.768 195 L CB 0.147 42.055 42.059 -0.251 0.000 0.924 195 L HN 0.027 nan 8.230 nan 0.000 0.444 196 S N -0.986 114.668 115.700 -0.077 0.000 2.389 196 S HA 0.330 4.801 4.470 0.001 0.000 0.201 196 S C -2.000 172.592 174.600 -0.012 0.000 1.422 196 S CA -1.156 57.021 58.200 -0.038 0.000 1.216 196 S CB 0.807 63.984 63.200 -0.038 0.000 1.130 196 S HN -0.147 nan 8.310 nan 0.000 0.465 197 P HA -0.069 nan 4.420 nan 0.000 0.220 197 P C 0.754 178.074 177.300 0.033 0.000 1.148 197 P CA 0.958 64.065 63.100 0.011 0.000 0.803 197 P CB 0.042 31.745 31.700 0.006 0.000 0.782 198 D N -1.365 119.053 120.400 0.031 0.000 2.328 198 D HA 0.125 4.766 4.640 0.001 0.000 0.221 198 D C 0.495 176.831 176.300 0.059 0.000 1.072 198 D CA -0.285 53.740 54.000 0.042 0.000 0.850 198 D CB -0.602 40.215 40.800 0.028 0.000 0.922 198 D HN -0.010 nan 8.370 nan 0.000 0.516 199 A N 0.800 123.660 122.820 0.066 0.000 2.407 199 A HA 0.510 4.831 4.320 0.001 0.000 0.248 199 A C 0.718 178.394 177.584 0.153 0.000 1.082 199 A CA -0.116 51.972 52.037 0.086 0.000 0.785 199 A CB 0.221 19.253 19.000 0.054 0.000 1.020 199 A HN 0.319 nan 8.150 nan 0.000 0.489 200 T N -0.134 114.526 114.554 0.176 0.000 2.945 200 T HA 0.777 5.128 4.350 0.001 0.000 0.286 200 T C -0.403 174.409 174.700 0.187 0.000 1.025 200 T CA -0.652 61.595 62.100 0.246 0.000 1.039 200 T CB 1.301 70.347 68.868 0.297 0.000 1.068 200 T HN 1.226 nan 8.240 nan 0.000 0.497 201 W N -0.395 120.914 121.300 0.015 0.000 3.118 201 W HA 0.630 5.290 4.660 0.000 0.000 0.328 201 W C -2.038 174.441 176.519 -0.067 0.000 1.239 201 W CA -1.145 56.001 57.345 -0.331 0.000 1.176 201 W CB 0.898 30.114 29.460 -0.407 0.000 1.433 201 W HN 0.664 nan 8.180 nan 0.000 0.562 202 T N 1.524 116.086 114.554 0.014 0.000 2.861 202 T HA 0.534 4.885 4.350 0.001 0.000 0.287 202 T C -0.053 174.818 174.700 0.285 0.000 1.003 202 T CA -0.440 61.730 62.100 0.116 0.000 0.977 202 T CB 1.736 70.703 68.868 0.166 0.000 0.996 202 T HN 0.713 nan 8.240 nan 0.000 0.448 203 G N 1.264 110.295 108.800 0.385 0.000 2.322 203 G HA2 0.610 4.570 3.960 0.001 0.000 0.309 203 G HA3 0.610 4.570 3.960 0.001 0.000 0.309 203 G C -0.685 174.345 174.900 0.217 0.000 1.121 203 G CA -0.622 44.745 45.100 0.444 0.000 0.886 203 G HN 0.935 nan 8.290 nan 0.000 0.447 204 A N 1.812 124.735 122.820 0.172 0.000 2.343 204 A HA 0.838 5.159 4.320 0.001 0.000 0.308 204 A C 0.217 177.846 177.584 0.076 0.000 1.092 204 A CA -0.266 51.820 52.037 0.083 0.000 0.751 204 A CB 1.645 20.661 19.000 0.026 0.000 1.203 204 A HN 1.289 nan 8.150 nan 0.000 0.452 205 G N 2.187 111.012 108.800 0.042 0.000 2.370 205 G HA2 0.535 4.496 3.960 0.001 0.000 0.317 205 G HA3 0.535 4.496 3.960 0.001 0.000 0.317 205 G C -0.448 174.466 174.900 0.024 0.000 1.162 205 G CA -0.354 44.766 45.100 0.033 0.000 0.922 205 G HN 0.525 nan 8.290 nan 0.000 0.454 206 I N 2.700 123.288 120.570 0.030 0.000 2.297 206 I HA 0.590 4.760 4.170 0.001 0.000 0.291 206 I C 1.013 177.125 176.117 -0.009 0.000 1.033 206 I CA 0.099 61.401 61.300 0.004 0.000 1.253 206 I CB -0.113 37.884 38.000 -0.004 0.000 1.396 206 I HN 0.904 nan 8.210 nan 0.000 0.476 207 G N 7.591 116.375 108.800 -0.027 0.000 2.501 207 G HA2 -0.195 3.766 3.960 0.001 0.000 0.213 207 G HA3 -0.195 3.766 3.960 0.001 0.000 0.213 207 G C 0.756 175.614 174.900 -0.071 0.000 1.158 207 G CA -0.558 44.514 45.100 -0.048 0.000 1.079 207 G HN 0.408 nan 8.290 nan 0.000 0.586 208 R N 0.725 121.148 120.500 -0.127 0.000 2.237 208 R HA 0.040 4.381 4.340 0.001 0.000 0.219 208 R C 1.289 177.423 176.300 -0.278 0.000 1.080 208 R CA 1.232 57.203 56.100 -0.215 0.000 0.995 208 R CB -0.455 29.669 30.300 -0.294 0.000 0.875 208 R HN 0.626 nan 8.270 nan 0.000 0.462 209 H N 0.186 119.203 119.070 -0.088 0.000 2.524 209 H HA 0.136 4.693 4.556 0.002 0.000 0.299 209 H C 1.518 176.757 175.328 -0.148 0.000 1.074 209 H CA -0.133 55.829 56.048 -0.143 0.000 1.115 209 H CB 0.514 30.176 29.762 -0.167 0.000 1.522 209 H HN 0.316 nan 8.280 nan 0.000 0.543 210 Q N 0.657 120.447 119.800 -0.017 0.000 2.050 210 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 210 Q C 1.569 177.537 176.000 -0.053 0.000 0.980 210 Q CA 1.205 56.991 55.803 -0.028 0.000 0.840 210 Q CB 0.176 28.899 28.738 -0.026 0.000 0.898 210 Q HN 0.443 nan 8.270 nan 0.000 0.424 211 L N 0.387 121.572 121.223 -0.062 0.000 2.240 211 L HA -0.000 4.341 4.340 0.001 0.000 0.211 211 L C 1.321 178.101 176.870 -0.150 0.000 1.106 211 L CA 0.248 55.041 54.840 -0.078 0.000 0.793 211 L CB -0.292 41.738 42.059 -0.049 0.000 0.927 211 L HN 0.185 nan 8.230 nan 0.000 0.446 215 R N -0.601 119.781 120.500 -0.198 0.000 2.073 215 R HA -0.171 4.170 4.340 0.001 0.000 0.234 215 R C 1.712 177.961 176.300 -0.085 0.000 1.134 215 R CA 2.401 58.322 56.100 -0.299 0.000 0.952 215 R CB -0.317 29.866 30.300 -0.196 0.000 0.850 215 R HN 0.603 nan 8.270 nan 0.000 0.433 216 W N 0.753 122.001 121.300 -0.086 0.000 2.388 216 W HA 0.028 4.689 4.660 0.002 0.000 0.294 216 W C 2.461 179.029 176.519 0.081 0.000 1.212 216 W CA 0.798 58.146 57.345 0.004 0.000 1.271 216 W CB -1.085 28.402 29.460 0.044 0.000 1.126 216 W HN 0.140 nan 8.180 nan 0.000 0.535 217 S N 0.766 116.650 115.700 0.306 0.000 2.368 217 S HA -0.153 4.317 4.470 0.001 0.000 0.225 217 S C 2.021 176.588 174.600 -0.055 0.000 1.030 217 S CA 1.280 59.589 58.200 0.181 0.000 0.999 217 S CB -0.698 62.529 63.200 0.046 0.000 0.844 217 S HN 0.153 nan 8.310 nan 0.000 0.459 218 L N 1.212 122.371 121.223 -0.107 0.000 2.046 218 L HA -0.142 4.199 4.340 0.001 0.000 0.208 218 L C 2.576 179.414 176.870 -0.053 0.000 1.077 218 L CA 1.316 56.064 54.840 -0.153 0.000 0.747 218 L CB -0.484 41.397 42.059 -0.296 0.000 0.896 218 L HN 0.337 nan 8.230 nan 0.000 0.432 219 E N -0.099 120.099 120.200 -0.002 0.000 2.072 219 E HA -0.162 4.188 4.350 0.001 0.000 0.191 219 E C 2.025 178.696 176.600 0.118 0.000 0.985 219 E CA 0.953 57.417 56.400 0.106 0.000 0.801 219 E CB -0.022 29.764 29.700 0.142 0.000 0.750 219 E HN 0.459 nan 8.360 nan 0.000 0.452 220 L N -0.422 120.909 121.223 0.180 0.000 2.591 220 L HA 0.182 4.523 4.340 0.001 0.000 0.228 220 L C 1.097 178.144 176.870 0.295 0.000 1.133 220 L CA 0.252 55.257 54.840 0.276 0.000 0.880 220 L CB 0.232 42.547 42.059 0.427 0.000 1.033 220 L HN 0.273 nan 8.230 nan 0.000 0.450 221 G N -0.007 108.831 108.800 0.064 0.000 2.132 221 G HA2 -0.194 3.767 3.960 0.001 0.000 0.228 221 G HA3 -0.194 3.767 3.960 0.001 0.000 0.228 221 G C 0.382 174.994 174.900 -0.480 0.000 1.000 221 G CA -0.105 44.934 45.100 -0.102 0.000 0.693 221 G HN 0.506 nan 8.290 nan 0.000 0.515 222 G N -1.486 106.779 108.800 -0.891 0.000 2.642 222 G HA2 0.695 4.655 3.960 0.001 0.000 0.291 222 G HA3 0.695 4.655 3.960 0.001 0.000 0.291 222 G C -0.402 173.749 174.900 -1.248 0.000 1.345 222 G CA -0.722 43.254 45.100 -1.873 0.000 1.043 222 G HN 0.353 nan 8.290 nan 0.000 0.528 223 H N -2.134 116.556 119.070 -0.632 0.000 2.737 223 H HA 0.476 5.032 4.556 0.001 0.000 0.358 223 H C -0.608 174.628 175.328 -0.153 0.000 1.187 223 H CA -0.400 55.486 56.048 -0.271 0.000 1.221 223 H CB 1.743 31.409 29.762 -0.160 0.000 1.799 223 H HN 0.440 nan 8.280 nan 0.000 0.568 224 C N 0.853 120.179 119.300 0.043 0.000 2.399 224 C HA 0.587 5.048 4.460 0.001 0.000 0.348 224 C C 0.521 175.538 174.990 0.044 0.000 1.183 224 C CA -0.677 58.356 59.018 0.025 0.000 2.023 224 C CB 1.439 29.178 27.740 -0.002 0.000 2.361 224 C HN 0.742 nan 8.230 nan 0.000 0.521 225 R N 0.794 121.317 120.500 0.037 0.000 2.621 225 R HA 0.673 5.013 4.340 0.001 0.000 0.284 225 R C -0.839 175.474 176.300 0.021 0.000 0.998 225 R CA 0.101 56.221 56.100 0.033 0.000 0.895 225 R CB 1.994 32.310 30.300 0.026 0.000 1.195 225 R HN 0.873 nan 8.270 nan 0.000 0.450 226 T N 1.250 115.819 114.554 0.025 0.000 2.696 226 T HA 0.877 5.228 4.350 0.001 0.000 0.291 226 T C -1.060 173.658 174.700 0.030 0.000 1.095 226 T CA 0.127 62.239 62.100 0.018 0.000 1.026 226 T CB 1.672 70.548 68.868 0.012 0.000 1.390 226 T HN 0.981 nan 8.240 nan 0.000 0.513 227 G N 0.070 108.884 108.800 0.023 0.000 2.334 227 G HA2 0.108 4.068 3.960 0.001 0.000 0.566 227 G HA3 0.108 4.068 3.960 0.001 0.000 0.566 227 G C 0.157 175.066 174.900 0.016 0.000 1.413 227 G CA -0.339 44.779 45.100 0.030 0.000 0.993 227 G HN 0.822 nan 8.290 nan 0.000 0.642 228 L N 0.100 121.331 121.223 0.013 0.000 2.362 228 L HA 0.064 4.404 4.340 0.001 0.000 0.219 228 L C 2.645 179.508 176.870 -0.011 0.000 1.134 228 L CA 1.710 56.549 54.840 -0.002 0.000 0.807 228 L CB -0.073 41.984 42.059 -0.003 0.000 0.927 228 L HN 0.866 nan 8.230 nan 0.000 0.447 229 E N 0.407 120.606 120.200 -0.002 0.000 2.110 229 E HA -0.240 4.110 4.350 0.001 0.000 0.193 229 E C 1.155 177.737 176.600 -0.030 0.000 0.988 229 E CA 1.657 58.041 56.400 -0.027 0.000 0.804 229 E CB 0.209 29.913 29.700 0.006 0.000 0.745 229 E HN 0.469 nan 8.360 nan 0.000 0.458 230 D N -0.472 119.920 120.400 -0.014 0.000 2.324 230 D HA 0.054 4.694 4.640 0.001 0.000 0.212 230 D C 0.011 176.295 176.300 -0.026 0.000 0.984 230 D CA 0.420 54.409 54.000 -0.019 0.000 0.885 230 D CB 0.244 41.039 40.800 -0.007 0.000 0.996 230 D HN 0.045 nan 8.370 nan 0.000 0.505 231 N N -0.354 118.332 118.700 -0.023 0.000 2.452 231 N HA 0.066 4.806 4.740 0.001 0.000 0.277 231 N C -0.050 175.446 175.510 -0.023 0.000 1.078 231 N CA -0.430 52.603 53.050 -0.028 0.000 0.947 231 N CB 1.915 40.384 38.487 -0.030 0.000 1.655 231 N HN -0.209 nan 8.380 nan 0.000 0.490 232 V N 0.209 120.108 119.914 -0.026 0.000 3.647 232 V HA 0.527 4.648 4.120 0.001 0.000 0.279 232 V C 0.450 176.531 176.094 -0.021 0.000 1.314 232 V CA 0.342 62.629 62.300 -0.022 0.000 1.125 232 V CB -0.523 31.287 31.823 -0.022 0.000 0.907 232 V HN 0.441 nan 8.190 nan 0.000 0.434 233 R N -0.158 120.326 120.500 -0.025 0.000 2.532 233 R HA 0.611 4.952 4.340 0.001 0.000 0.295 233 R C 0.531 176.817 176.300 -0.023 0.000 0.968 233 R CA -0.637 55.448 56.100 -0.025 0.000 0.916 233 R CB 2.337 32.618 30.300 -0.032 0.000 1.124 233 R HN 0.162 nan 8.270 nan 0.000 0.463 234 L N 0.823 122.035 121.223 -0.018 0.000 2.095 234 L HA -0.065 4.276 4.340 0.001 0.000 0.204 234 L C 0.283 177.142 176.870 -0.019 0.000 1.080 234 L CA 1.408 56.239 54.840 -0.016 0.000 0.759 234 L CB -0.160 41.892 42.059 -0.011 0.000 0.914 234 L HN 0.779 nan 8.230 nan 0.000 0.439 235 D N -4.101 116.286 120.400 -0.022 0.000 2.752 235 D HA 0.142 4.782 4.640 0.001 0.000 0.313 235 D C 0.244 176.527 176.300 -0.029 0.000 1.225 235 D CA -0.779 53.206 54.000 -0.025 0.000 0.976 235 D CB 0.642 41.432 40.800 -0.017 0.000 1.443 235 D HN -0.319 nan 8.370 nan 0.000 0.515 236 K N -0.912 119.470 120.400 -0.031 0.000 2.211 236 K HA -0.045 4.275 4.320 0.001 0.000 0.204 236 K C 0.781 177.366 176.600 -0.025 0.000 1.047 236 K CA 1.175 57.443 56.287 -0.033 0.000 0.935 236 K CB -0.223 32.258 32.500 -0.031 0.000 0.728 236 K HN 0.320 nan 8.250 nan 0.000 0.452 237 N N -0.360 118.329 118.700 -0.020 0.000 2.322 237 N HA -0.000 4.740 4.740 0.001 0.000 0.181 237 N C -0.150 175.351 175.510 -0.015 0.000 1.088 237 N CA 0.511 53.551 53.050 -0.016 0.000 0.885 237 N CB 1.008 39.488 38.487 -0.012 0.000 1.013 237 N HN -0.014 nan 8.380 nan 0.000 0.472 238 T N 1.354 115.898 114.554 -0.015 0.000 2.824 238 T HA 0.473 4.824 4.350 0.001 0.000 0.282 238 T C 0.290 174.981 174.700 -0.015 0.000 0.993 238 T CA -0.582 61.510 62.100 -0.013 0.000 0.967 238 T CB 2.151 71.012 68.868 -0.011 0.000 0.960 238 T HN -0.108 nan 8.240 nan 0.000 0.441 239 L N 2.197 123.412 121.223 -0.014 0.000 2.417 239 L HA 0.539 4.879 4.340 0.001 0.000 0.268 239 L C 0.936 177.799 176.870 -0.011 0.000 1.158 239 L CA -0.874 53.958 54.840 -0.014 0.000 0.819 239 L CB 0.501 42.552 42.059 -0.013 0.000 1.112 239 L HN 0.758 nan 8.230 nan 0.000 0.458 240 A N 4.700 127.513 122.820 -0.011 0.000 2.454 240 A HA 0.298 4.619 4.320 0.001 0.000 0.260 240 A C -1.481 176.099 177.584 -0.006 0.000 1.106 240 A CA -1.064 50.968 52.037 -0.008 0.000 0.780 240 A CB -0.070 18.925 19.000 -0.007 0.000 1.044 240 A HN 0.614 nan 8.150 nan 0.000 0.498 241 P HA -0.011 nan 4.420 nan 0.000 0.233 241 P C 0.181 177.480 177.300 -0.002 0.000 1.167 241 P CA 1.316 64.414 63.100 -0.004 0.000 0.770 241 P CB 0.060 31.758 31.700 -0.003 0.000 0.837 242 S N -2.825 112.875 115.700 -0.000 0.000 2.636 242 S HA 0.273 4.743 4.470 0.001 0.000 0.266 242 S C 0.520 175.124 174.600 0.007 0.000 1.147 242 S CA -0.846 57.355 58.200 0.003 0.000 0.815 242 S CB 0.151 63.354 63.200 0.005 0.000 1.119 242 S HN -0.255 nan 8.310 nan 0.000 0.470 243 N N 0.621 119.329 118.700 0.013 0.000 2.244 243 N HA -0.022 4.719 4.740 0.001 0.000 0.183 243 N C 1.960 177.484 175.510 0.023 0.000 1.016 243 N CA 1.456 54.518 53.050 0.021 0.000 0.866 243 N CB -0.706 37.799 38.487 0.030 0.000 0.980 243 N HN 0.776 nan 8.380 nan 0.000 0.430 244 A N 1.158 123.991 122.820 0.023 0.000 1.933 244 A HA -0.021 4.300 4.320 0.001 0.000 0.218 244 A C 2.366 179.957 177.584 0.013 0.000 1.175 244 A CA 1.787 53.837 52.037 0.021 0.000 0.628 244 A CB -0.605 18.407 19.000 0.021 0.000 0.814 244 A HN 0.314 nan 8.150 nan 0.000 0.444 245 A N -0.382 122.443 122.820 0.009 0.000 1.930 245 A HA 0.009 4.329 4.320 0.001 0.000 0.217 245 A C 2.128 179.715 177.584 0.005 0.000 1.175 245 A CA 1.420 53.459 52.037 0.005 0.000 0.627 245 A CB -0.497 18.504 19.000 0.002 0.000 0.815 245 A HN 0.477 nan 8.150 nan 0.000 0.443 246 L N -0.717 120.510 121.223 0.006 0.000 2.109 246 L HA -0.104 4.237 4.340 0.001 0.000 0.207 246 L C 2.438 179.313 176.870 0.008 0.000 1.086 246 L CA 0.678 55.521 54.840 0.005 0.000 0.760 246 L CB -0.438 41.625 42.059 0.006 0.000 0.910 246 L HN 0.223 nan 8.230 nan 0.000 0.437 247 V N -0.191 119.731 119.914 0.013 0.000 2.407 247 V HA -0.256 3.864 4.120 0.001 0.000 0.248 247 V C 2.612 178.710 176.094 0.007 0.000 1.055 247 V CA 1.603 63.911 62.300 0.013 0.000 1.049 247 V CB -0.630 31.205 31.823 0.019 0.000 0.662 247 V HN 0.398 nan 8.190 nan 0.000 0.455 248 R N -0.397 120.106 120.500 0.005 0.000 2.091 248 R HA -0.201 4.140 4.340 0.001 0.000 0.238 248 R C 2.457 178.762 176.300 0.007 0.000 1.136 248 R CA 1.688 57.790 56.100 0.003 0.000 0.959 248 R CB -0.317 29.985 30.300 0.002 0.000 0.856 248 R HN 0.622 nan 8.270 nan 0.000 0.437 249 Q N -0.127 119.677 119.800 0.008 0.000 2.061 249 Q HA -0.157 4.183 4.340 0.001 0.000 0.204 249 Q C 2.204 178.212 176.000 0.014 0.000 0.984 249 Q CA 1.725 57.534 55.803 0.010 0.000 0.846 249 Q CB -0.054 28.686 28.738 0.004 0.000 0.902 249 Q HN 0.192 nan 8.270 nan 0.000 0.421 250 V N 0.749 120.668 119.914 0.009 0.000 2.358 250 V HA -0.236 3.885 4.120 0.001 0.000 0.246 250 V C 2.262 178.365 176.094 0.015 0.000 1.047 250 V CA 1.665 63.969 62.300 0.007 0.000 1.035 250 V CB -0.974 30.851 31.823 0.002 0.000 0.658 250 V HN 0.384 nan 8.190 nan 0.000 0.452 251 A N -0.277 122.551 122.820 0.012 0.000 1.908 251 A HA -0.268 4.053 4.320 0.001 0.000 0.218 251 A C 2.179 179.777 177.584 0.024 0.000 1.181 251 A CA 2.033 54.077 52.037 0.011 0.000 0.627 251 A CB -0.474 18.525 19.000 -0.002 0.000 0.818 251 A HN 0.628 nan 8.150 nan 0.000 0.445 252 E N -0.395 119.821 120.200 0.027 0.000 2.106 252 E HA -0.112 4.238 4.350 0.001 0.000 0.192 252 E C 1.971 178.613 176.600 0.070 0.000 0.984 252 E CA 0.896 57.319 56.400 0.037 0.000 0.806 252 E CB -0.236 29.482 29.700 0.030 0.000 0.750 252 E HN 0.618 nan 8.360 nan 0.000 0.458 253 L N 0.412 121.686 121.223 0.086 0.000 2.017 253 L HA -0.256 4.085 4.340 0.001 0.000 0.208 253 L C 2.624 179.621 176.870 0.211 0.000 1.073 253 L CA 0.911 55.849 54.840 0.163 0.000 0.745 253 L CB -0.392 41.715 42.059 0.080 0.000 0.894 253 L HN 0.348 nan 8.230 nan 0.000 0.432 254 C N 0.084 119.447 119.300 0.105 0.000 2.376 254 C HA -0.267 4.194 4.460 0.001 0.000 0.275 254 C C 3.202 178.260 174.990 0.112 0.000 1.200 254 C CA 1.547 60.621 59.018 0.093 0.000 1.756 254 C CB -1.349 26.416 27.740 0.042 0.000 2.050 254 C HN 0.676 nan 8.230 nan 0.000 0.460 255 E N 0.445 120.691 120.200 0.077 0.000 2.118 255 E HA -0.241 4.109 4.350 0.001 0.000 0.195 255 E C 1.715 178.344 176.600 0.048 0.000 0.992 255 E CA 1.609 58.040 56.400 0.051 0.000 0.804 255 E CB -0.553 29.164 29.700 0.029 0.000 0.741 255 E HN 0.717 nan 8.360 nan 0.000 0.458 256 E N -0.894 119.346 120.200 0.068 0.000 2.347 256 E HA -0.024 4.327 4.350 0.001 0.000 0.196 256 E C 0.754 177.267 176.600 -0.144 0.000 1.008 256 E CA 0.535 56.921 56.400 -0.024 0.000 0.852 256 E CB -0.135 29.550 29.700 -0.025 0.000 0.783 256 E HN 0.764 nan 8.360 nan 0.000 0.505 257 Y N -0.104 120.203 120.300 0.013 0.000 2.571 257 Y HA 0.290 4.841 4.550 0.001 0.000 0.275 257 Y C 1.476 177.381 175.900 0.010 0.000 1.179 257 Y CA 0.227 58.337 58.100 0.017 0.000 1.242 257 Y CB 0.589 39.063 38.460 0.023 0.000 1.126 257 Y HN 0.100 nan 8.280 nan 0.000 0.524 258 G N 1.063 109.908 108.800 0.076 0.000 2.166 258 G HA2 -0.333 3.628 3.960 0.001 0.000 0.260 258 G HA3 -0.333 3.628 3.960 0.001 0.000 0.260 258 G C 0.288 175.219 174.900 0.053 0.000 0.986 258 G CA -0.150 44.978 45.100 0.047 0.000 0.683 258 G HN 0.360 nan 8.290 nan 0.000 0.527 259 R N 1.012 121.555 120.500 0.071 0.000 2.310 259 R HA 0.397 4.737 4.340 0.001 0.000 0.324 259 R C -2.413 173.908 176.300 0.035 0.000 0.955 259 R CA -1.836 54.291 56.100 0.045 0.000 0.830 259 R CB 1.993 32.315 30.300 0.036 0.000 1.154 259 R HN 0.149 nan 8.270 nan 0.000 0.458 260 P HA 0.002 nan 4.420 nan 0.000 0.271 260 P C -0.067 177.241 177.300 0.013 0.000 1.218 260 P CA -0.257 62.852 63.100 0.015 0.000 0.780 260 P CB 0.824 32.529 31.700 0.008 0.000 0.901 261 V N 2.587 122.503 119.914 0.004 0.000 2.446 261 V HA 0.140 4.260 4.120 0.001 0.000 0.276 261 V C 1.211 177.298 176.094 -0.011 0.000 1.030 261 V CA -0.107 62.191 62.300 -0.003 0.000 1.033 261 V CB -0.298 31.515 31.823 -0.016 0.000 0.993 261 V HN 0.718 nan 8.190 nan 0.000 0.477 262 A N 5.068 127.886 122.820 -0.002 0.000 2.511 262 A HA 0.458 4.778 4.320 0.001 0.000 0.242 262 A C 0.936 178.503 177.584 -0.028 0.000 1.069 262 A CA 0.267 52.297 52.037 -0.011 0.000 0.763 262 A CB 0.022 19.015 19.000 -0.011 0.000 1.001 262 A HN 1.018 nan 8.150 nan 0.000 0.498 263 T N -0.453 114.085 114.554 -0.027 0.000 2.754 263 T HA 0.492 4.843 4.350 0.001 0.000 0.286 263 T C 1.434 176.134 174.700 -0.001 0.000 0.997 263 T CA -0.021 62.061 62.100 -0.031 0.000 0.982 263 T CB 0.874 69.729 68.868 -0.023 0.000 1.027 263 T HN 1.225 nan 8.240 nan 0.000 0.529 264 A N 0.672 123.518 122.820 0.043 0.000 1.902 264 A HA 0.163 4.483 4.320 0.001 0.000 0.217 264 A C 2.657 180.265 177.584 0.041 0.000 1.181 264 A CA 1.908 54.003 52.037 0.097 0.000 0.623 264 A CB -1.597 17.532 19.000 0.214 0.000 0.818 264 A HN 1.220 nan 8.150 nan 0.000 0.443 265 A N -0.861 121.976 122.820 0.028 0.000 1.898 265 A HA -0.193 4.128 4.320 0.001 0.000 0.216 265 A C 2.135 179.715 177.584 -0.007 0.000 1.181 265 A CA 1.633 53.676 52.037 0.009 0.000 0.620 265 A CB -0.545 18.461 19.000 0.010 0.000 0.819 265 A HN 0.648 nan 8.150 nan 0.000 0.442 266 Q N -0.713 119.081 119.800 -0.010 0.000 2.079 266 Q HA -0.077 4.264 4.340 0.001 0.000 0.200 266 Q C 2.440 178.414 176.000 -0.043 0.000 0.974 266 Q CA 1.276 57.068 55.803 -0.020 0.000 0.840 266 Q CB -0.372 28.358 28.738 -0.014 0.000 0.898 266 Q HN 0.681 nan 8.270 nan 0.000 0.430 267 A N 1.309 124.098 122.820 -0.052 0.000 1.902 267 A HA -0.210 4.110 4.320 0.001 0.000 0.217 267 A C 1.991 179.511 177.584 -0.107 0.000 1.181 267 A CA 1.359 53.335 52.037 -0.102 0.000 0.623 267 A CB -0.387 18.564 19.000 -0.082 0.000 0.818 267 A HN 0.214 nan 8.150 nan 0.000 0.443 268 R N -0.779 119.683 120.500 -0.063 0.000 2.092 268 R HA -0.119 4.222 4.340 0.001 0.000 0.231 268 R C 2.295 178.562 176.300 -0.055 0.000 1.119 268 R CA 1.374 57.439 56.100 -0.058 0.000 0.970 268 R CB -0.267 30.014 30.300 -0.033 0.000 0.864 268 R HN 0.790 nan 8.270 nan 0.000 0.440 269 E N 0.937 121.111 120.200 -0.044 0.000 2.072 269 E HA -0.108 4.242 4.350 0.001 0.000 0.191 269 E C 0.632 177.208 176.600 -0.041 0.000 0.985 269 E CA 0.590 56.970 56.400 -0.033 0.000 0.801 269 E CB 0.070 29.758 29.700 -0.021 0.000 0.750 269 E HN 0.143 nan 8.360 nan 0.000 0.452 273 L N 0.000 121.199 121.223 -0.040 0.000 2.949 273 L HA 0.000 4.341 4.340 0.001 0.000 0.249 273 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 273 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502