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 1xc4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYESLFAQ LKERKEGAFV PFVTLGDPGI EQSLKIIDTL IEAGADALEL DATA SEQUENCE GIPFXXXXXX XXXXXXXXXX XXXXXVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNKG IDEFYARCEK VGVDSVLVAD VPVEESAPFR QAALRHNVAP DATA SEQUENCE IFICPPNADD DLLRQIASYG RGYTYLLSRA GXXXXXXXAA LPLNHLVAKL DATA SEQUENCE KEYNAAPPLQ GFGISAPDQV KAAIDAGAAG AISGSAIVKI IEQHINEPEK DATA SEQUENCE MLAALKVFVQ PMKAATRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.404 176.300 0.173 0.000 1.140 1 M CA 0.000 55.418 55.300 0.196 0.000 0.988 1 M CB 0.000 32.698 32.600 0.164 0.000 1.302 2 E N 1.684 121.950 120.200 0.110 0.000 3.620 2 E HA -0.367 3.982 4.350 -0.000 0.000 0.492 2 E C 0.952 177.575 176.600 0.037 0.000 1.638 2 E CA 3.129 59.568 56.400 0.065 0.000 1.200 2 E CB -0.519 29.208 29.700 0.045 0.000 1.103 2 E HN 0.848 nan 8.360 nan 0.000 0.359 3 R N -0.904 119.588 120.500 -0.014 0.000 2.136 3 R HA -0.229 4.110 4.340 -0.000 0.000 0.242 3 R C 2.593 178.795 176.300 -0.164 0.000 1.131 3 R CA 2.426 58.458 56.100 -0.115 0.000 0.937 3 R CB -0.741 29.436 30.300 -0.206 0.000 0.863 3 R HN 0.427 nan 8.270 nan 0.000 0.435 4 Y N 0.930 121.157 120.300 -0.122 0.000 2.128 4 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 4 Y C 2.596 178.321 175.900 -0.291 0.000 1.154 4 Y CA 1.728 59.653 58.100 -0.293 0.000 1.149 4 Y CB -0.582 37.820 38.460 -0.097 0.000 0.976 4 Y HN 0.260 nan 8.280 nan 0.000 0.505 5 E N 0.038 120.326 120.200 0.148 0.000 2.007 5 E HA -0.257 4.093 4.350 -0.000 0.000 0.203 5 E C 2.269 178.943 176.600 0.123 0.000 1.020 5 E CA 2.194 58.706 56.400 0.187 0.000 0.845 5 E CB -0.280 29.509 29.700 0.148 0.000 0.779 5 E HN 0.401 nan 8.360 nan 0.000 0.466 6 S N 1.244 116.978 115.700 0.058 0.000 2.372 6 S HA -0.251 4.219 4.470 -0.000 0.000 0.227 6 S C 1.993 176.604 174.600 0.019 0.000 1.044 6 S CA 1.561 59.783 58.200 0.037 0.000 1.050 6 S CB -0.659 62.546 63.200 0.009 0.000 0.901 6 S HN 0.418 nan 8.310 nan 0.000 0.447 7 L N 0.993 122.177 121.223 -0.066 0.000 2.012 7 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 7 L C 1.902 178.786 176.870 0.023 0.000 1.073 7 L CA 1.886 56.664 54.840 -0.102 0.000 0.748 7 L CB -0.872 41.020 42.059 -0.278 0.000 0.891 7 L HN 0.162 nan 8.230 nan 0.000 0.431 8 F N 0.240 120.238 119.950 0.080 0.000 2.269 8 F HA -0.034 4.493 4.527 -0.000 0.000 0.301 8 F C 2.506 178.336 175.800 0.050 0.000 1.082 8 F CA 0.667 58.709 58.000 0.071 0.000 1.360 8 F CB -1.575 37.478 39.000 0.089 0.000 1.041 8 F HN 0.258 nan 8.300 nan 0.000 0.512 9 A N -0.330 122.625 122.820 0.224 0.000 1.855 9 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 9 A C 2.030 179.674 177.584 0.101 0.000 1.191 9 A CA 1.315 53.434 52.037 0.136 0.000 0.613 9 A CB -0.835 18.225 19.000 0.100 0.000 0.829 9 A HN 0.371 nan 8.150 nan 0.000 0.442 10 Q N -0.533 119.317 119.800 0.085 0.000 2.515 10 Q HA 0.188 4.528 4.340 -0.000 0.000 0.212 10 Q C 1.543 177.585 176.000 0.072 0.000 0.970 10 Q CA 0.286 56.126 55.803 0.061 0.000 0.941 10 Q CB -0.094 28.668 28.738 0.040 0.000 0.998 10 Q HN 0.657 nan 8.270 nan 0.000 0.518 11 L N -0.773 120.516 121.223 0.109 0.000 2.298 11 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 11 L C 2.062 178.983 176.870 0.085 0.000 1.084 11 L CA 0.451 55.360 54.840 0.115 0.000 0.816 11 L CB -0.033 42.146 42.059 0.200 0.000 0.967 11 L HN 0.057 nan 8.230 nan 0.000 0.460 12 K N 1.173 121.623 120.400 0.083 0.000 1.973 12 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 12 K C 1.933 178.556 176.600 0.039 0.000 1.045 12 K CA 1.746 58.064 56.287 0.052 0.000 0.937 12 K CB -0.254 32.276 32.500 0.050 0.000 0.721 12 K HN 0.140 nan 8.250 nan 0.000 0.438 13 E N 0.101 120.325 120.200 0.040 0.000 2.187 13 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 13 E C 1.637 178.252 176.600 0.026 0.000 1.004 13 E CA 1.378 57.796 56.400 0.030 0.000 0.813 13 E CB 0.014 29.733 29.700 0.031 0.000 0.736 13 E HN 0.243 nan 8.360 nan 0.000 0.468 14 R N -0.228 120.291 120.500 0.031 0.000 2.297 14 R HA 0.075 4.415 4.340 -0.000 0.000 0.197 14 R C 0.244 176.557 176.300 0.022 0.000 0.943 14 R CA 0.216 56.331 56.100 0.026 0.000 1.038 14 R CB 0.280 30.598 30.300 0.030 0.000 0.957 14 R HN 0.008 nan 8.270 nan 0.000 0.484 15 K N 1.418 121.831 120.400 0.023 0.000 3.071 15 K HA -0.183 4.136 4.320 -0.000 0.000 0.265 15 K C -0.875 175.736 176.600 0.018 0.000 1.060 15 K CA 1.372 57.669 56.287 0.016 0.000 0.767 15 K CB -1.518 30.988 32.500 0.010 0.000 1.241 15 K HN 0.621 nan 8.250 nan 0.000 0.486 16 E N -1.147 119.070 120.200 0.029 0.000 2.356 16 E HA 0.628 4.977 4.350 -0.000 0.000 0.275 16 E C 0.161 176.793 176.600 0.053 0.000 0.904 16 E CA -0.855 55.565 56.400 0.033 0.000 0.757 16 E CB 1.765 31.483 29.700 0.030 0.000 1.232 16 E HN 0.084 nan 8.360 nan 0.000 0.442 17 G N 0.658 109.489 108.800 0.051 0.000 2.547 17 G HA2 0.561 4.521 3.960 -0.000 0.000 0.291 17 G HA3 0.561 4.521 3.960 -0.000 0.000 0.291 17 G C -0.642 174.325 174.900 0.112 0.000 1.211 17 G CA -0.387 44.756 45.100 0.073 0.000 0.950 17 G HN 0.642 nan 8.290 nan 0.000 0.504 18 A N -0.755 122.156 122.820 0.152 0.000 2.312 18 A HA 0.663 4.983 4.320 -0.000 0.000 0.328 18 A C -1.245 176.440 177.584 0.168 0.000 1.158 18 A CA -0.560 51.575 52.037 0.163 0.000 0.821 18 A CB 1.064 20.183 19.000 0.199 0.000 1.170 18 A HN 0.863 nan 8.150 nan 0.000 0.490 19 F N 2.757 122.715 119.950 0.012 0.000 2.426 19 F HA 0.579 5.106 4.527 0.000 0.000 0.348 19 F C -0.876 174.925 175.800 0.001 0.000 1.124 19 F CA -0.998 56.999 58.000 -0.006 0.000 1.008 19 F CB 1.597 40.578 39.000 -0.033 0.000 1.139 19 F HN 0.194 nan 8.300 nan 0.000 0.452 20 V N 9.090 128.610 119.914 -0.658 0.000 2.289 20 V HA 0.321 4.441 4.120 -0.000 0.000 0.272 20 V C -2.073 173.634 176.094 -0.644 0.000 1.026 20 V CA -1.598 60.366 62.300 -0.560 0.000 0.807 20 V CB 0.764 32.426 31.823 -0.269 0.000 1.044 20 V HN 0.639 nan 8.190 nan 0.000 0.443 21 P HA 0.183 nan 4.420 nan 0.000 0.272 21 P C -0.953 176.316 177.300 -0.050 0.000 1.230 21 P CA -0.175 62.721 63.100 -0.341 0.000 0.788 21 P CB 1.187 32.800 31.700 -0.144 0.000 0.949 22 F N 2.104 122.009 119.950 -0.076 0.000 2.520 22 F HA 0.607 5.134 4.527 -0.000 0.000 0.322 22 F C -1.480 174.303 175.800 -0.029 0.000 1.103 22 F CA -0.780 57.195 58.000 -0.042 0.000 0.926 22 F CB 1.607 40.604 39.000 -0.005 0.000 1.154 22 F HN 0.143 nan 8.300 nan 0.000 0.453 23 V N 3.534 122.977 119.914 -0.784 0.000 3.114 23 V HA 0.535 4.655 4.120 -0.000 0.000 0.308 23 V C -1.017 174.597 176.094 -0.800 0.000 1.168 23 V CA -0.582 61.388 62.300 -0.549 0.000 1.015 23 V CB 2.879 34.547 31.823 -0.259 0.000 1.050 23 V HN 0.862 nan 8.190 nan 0.000 0.433 24 T N 5.363 119.672 114.554 -0.409 0.000 2.743 24 T HA 0.508 4.858 4.350 -0.000 0.000 0.292 24 T C -0.110 174.483 174.700 -0.179 0.000 0.972 24 T CA -0.308 61.626 62.100 -0.277 0.000 0.967 24 T CB 0.558 69.381 68.868 -0.076 0.000 0.926 24 T HN 0.481 nan 8.240 nan 0.000 0.459 25 L N 2.811 123.924 121.223 -0.182 0.000 2.615 25 L HA 0.161 4.501 4.340 -0.000 0.000 0.284 25 L C 1.542 178.361 176.870 -0.085 0.000 1.237 25 L CA 0.734 55.495 54.840 -0.132 0.000 0.905 25 L CB -0.260 41.716 42.059 -0.137 0.000 1.149 25 L HN 1.113 nan 8.230 nan 0.000 0.499 26 G N 1.760 110.518 108.800 -0.070 0.000 2.143 26 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 26 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 26 G C -0.053 174.824 174.900 -0.038 0.000 0.991 26 G CA 0.105 45.177 45.100 -0.048 0.000 0.689 26 G HN 0.742 nan 8.290 nan 0.000 0.522 27 D N 0.190 120.563 120.400 -0.044 0.000 2.381 27 D HA 0.429 5.069 4.640 -0.000 0.000 0.235 27 D C -0.939 175.346 176.300 -0.025 0.000 1.068 27 D CA -1.567 52.415 54.000 -0.029 0.000 0.832 27 D CB 2.056 42.839 40.800 -0.029 0.000 1.101 27 D HN 0.124 nan 8.370 nan 0.000 0.515 28 P HA 0.160 nan 4.420 nan 0.000 0.235 28 P C 0.418 177.712 177.300 -0.011 0.000 1.177 28 P CA 0.169 63.264 63.100 -0.007 0.000 0.785 28 P CB 0.986 32.687 31.700 0.001 0.000 0.885 29 G N -0.942 107.849 108.800 -0.015 0.000 2.694 29 G HA2 0.453 4.413 3.960 -0.000 0.000 0.290 29 G HA3 0.453 4.413 3.960 -0.000 0.000 0.290 29 G C 0.422 175.309 174.900 -0.022 0.000 1.386 29 G CA -0.592 44.498 45.100 -0.016 0.000 0.872 29 G HN -0.138 nan 8.290 nan 0.000 0.475 30 I N -0.346 120.211 120.570 -0.021 0.000 2.163 30 I HA -0.091 4.079 4.170 -0.000 0.000 0.240 30 I C 2.610 178.716 176.117 -0.019 0.000 1.081 30 I CA 1.130 62.416 61.300 -0.023 0.000 1.353 30 I CB 0.029 38.017 38.000 -0.020 0.000 1.054 30 I HN 0.639 nan 8.210 nan 0.000 0.407 31 E N 0.404 120.596 120.200 -0.013 0.000 2.077 31 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 31 E C 2.147 178.741 176.600 -0.009 0.000 0.989 31 E CA 1.426 57.821 56.400 -0.009 0.000 0.800 31 E CB 0.063 29.759 29.700 -0.007 0.000 0.746 31 E HN 0.296 nan 8.360 nan 0.000 0.452 32 Q N 0.550 120.344 119.800 -0.010 0.000 2.050 32 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 32 Q C 2.116 178.107 176.000 -0.015 0.000 0.980 32 Q CA 1.998 57.795 55.803 -0.009 0.000 0.840 32 Q CB -0.678 28.056 28.738 -0.007 0.000 0.898 32 Q HN 0.089 nan 8.270 nan 0.000 0.424 33 S N -0.627 115.059 115.700 -0.023 0.000 2.369 33 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 33 S C 1.860 176.439 174.600 -0.035 0.000 1.043 33 S CA 1.724 59.901 58.200 -0.037 0.000 1.074 33 S CB -0.558 62.613 63.200 -0.049 0.000 0.962 33 S HN 0.491 nan 8.310 nan 0.000 0.433 34 L N 0.573 121.781 121.223 -0.026 0.000 2.013 34 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 34 L C 2.698 179.566 176.870 -0.004 0.000 1.073 34 L CA 1.706 56.537 54.840 -0.015 0.000 0.753 34 L CB -0.534 41.523 42.059 -0.003 0.000 0.890 34 L HN 0.259 nan 8.230 nan 0.000 0.432 35 K N 0.264 120.663 120.400 -0.002 0.000 2.360 35 K HA -0.108 4.211 4.320 -0.000 0.000 0.201 35 K C 1.685 178.285 176.600 -0.000 0.000 1.046 35 K CA 1.128 57.417 56.287 0.004 0.000 0.940 35 K CB -0.160 32.341 32.500 0.000 0.000 0.748 35 K HN 0.288 nan 8.250 nan 0.000 0.465 36 I N -0.874 119.689 120.570 -0.011 0.000 2.260 36 I HA -0.179 3.991 4.170 -0.000 0.000 0.237 36 I C 1.534 177.637 176.117 -0.024 0.000 1.075 36 I CA 0.413 61.705 61.300 -0.014 0.000 1.376 36 I CB -0.208 37.777 38.000 -0.025 0.000 1.107 36 I HN -0.033 nan 8.210 nan 0.000 0.420 37 I N 1.354 121.895 120.570 -0.049 0.000 2.145 37 I HA -0.379 3.791 4.170 -0.000 0.000 0.244 37 I C 2.107 178.159 176.117 -0.109 0.000 1.075 37 I CA 1.756 63.003 61.300 -0.089 0.000 1.332 37 I CB -0.833 37.100 38.000 -0.112 0.000 1.033 37 I HN 0.255 nan 8.210 nan 0.000 0.410 38 D N -0.090 120.280 120.400 -0.050 0.000 2.104 38 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 38 D C 2.259 178.560 176.300 0.002 0.000 0.994 38 D CA 1.999 56.001 54.000 0.004 0.000 0.830 38 D CB -0.553 40.323 40.800 0.127 0.000 0.959 38 D HN 0.325 nan 8.370 nan 0.000 0.452 39 T N 1.241 115.802 114.554 0.011 0.000 2.746 39 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 39 T C 2.237 176.954 174.700 0.030 0.000 1.039 39 T CA 0.504 62.618 62.100 0.022 0.000 1.142 39 T CB -0.281 68.600 68.868 0.021 0.000 0.866 39 T HN 0.112 nan 8.240 nan 0.000 0.444 40 L N 0.146 121.383 121.223 0.023 0.000 2.012 40 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 40 L C 2.396 179.289 176.870 0.038 0.000 1.073 40 L CA 1.258 56.135 54.840 0.062 0.000 0.748 40 L CB -0.545 41.537 42.059 0.037 0.000 0.891 40 L HN 0.289 nan 8.230 nan 0.000 0.431 41 I N -0.241 120.303 120.570 -0.044 0.000 2.058 41 I HA -0.286 3.884 4.170 -0.000 0.000 0.235 41 I C 1.931 178.050 176.117 0.002 0.000 1.053 41 I CA 1.278 62.535 61.300 -0.071 0.000 1.313 41 I CB -0.308 37.549 38.000 -0.239 0.000 1.039 41 I HN 0.154 nan 8.210 nan 0.000 0.396 42 E N 0.679 120.893 120.200 0.024 0.000 2.527 42 E HA -0.082 4.268 4.350 -0.000 0.000 0.204 42 E C 1.249 177.867 176.600 0.030 0.000 1.132 42 E CA 0.634 57.058 56.400 0.039 0.000 0.905 42 E CB -0.138 29.592 29.700 0.050 0.000 0.875 42 E HN 0.477 nan 8.360 nan 0.000 0.548 43 A N -1.545 121.296 122.820 0.035 0.000 2.259 43 A HA 0.552 4.872 4.320 -0.000 0.000 0.213 43 A C 1.633 179.230 177.584 0.021 0.000 1.209 43 A CA 0.583 52.637 52.037 0.028 0.000 0.910 43 A CB 0.617 19.645 19.000 0.047 0.000 0.946 43 A HN 0.281 nan 8.150 nan 0.000 0.497 44 G N -1.680 107.152 108.800 0.052 0.000 3.246 44 G HA2 0.310 4.270 3.960 -0.000 0.000 0.218 44 G HA3 0.310 4.270 3.960 -0.000 0.000 0.218 44 G C 0.489 175.474 174.900 0.142 0.000 0.978 44 G CA 0.035 45.173 45.100 0.064 0.000 0.825 44 G HN 1.322 nan 8.290 nan 0.000 0.546 45 A N 0.989 123.916 122.820 0.177 0.000 2.580 45 A HA 0.422 4.742 4.320 -0.000 0.000 0.244 45 A C 1.053 178.656 177.584 0.032 0.000 1.045 45 A CA 1.316 53.431 52.037 0.129 0.000 0.761 45 A CB 0.192 19.207 19.000 0.025 0.000 0.962 45 A HN 0.239 nan 8.150 nan 0.000 0.512 46 D N 0.813 121.218 120.400 0.009 0.000 2.388 46 D HA 0.369 5.009 4.640 -0.000 0.000 0.208 46 D C 0.441 176.680 176.300 -0.101 0.000 1.035 46 D CA 1.461 55.446 54.000 -0.025 0.000 0.875 46 D CB 0.399 41.209 40.800 0.016 0.000 0.984 46 D HN 0.785 nan 8.370 nan 0.000 0.508 47 A N 0.608 123.349 122.820 -0.130 0.000 2.555 47 A HA 0.531 4.851 4.320 -0.000 0.000 0.297 47 A C -1.220 176.261 177.584 -0.173 0.000 1.060 47 A CA -0.656 51.275 52.037 -0.177 0.000 0.710 47 A CB 0.789 19.683 19.000 -0.176 0.000 1.282 47 A HN 0.022 nan 8.150 nan 0.000 0.399 48 L N 0.825 121.950 121.223 -0.164 0.000 2.375 48 L HA 0.661 5.001 4.340 -0.000 0.000 0.271 48 L C 0.286 177.105 176.870 -0.086 0.000 1.107 48 L CA -0.502 54.252 54.840 -0.144 0.000 0.806 48 L CB 1.312 43.280 42.059 -0.152 0.000 1.146 48 L HN 0.808 nan 8.230 nan 0.000 0.447 49 E N 2.729 122.891 120.200 -0.065 0.000 2.489 49 E HA 0.371 4.721 4.350 -0.000 0.000 0.232 49 E C -1.328 175.221 176.600 -0.085 0.000 0.990 49 E CA -0.192 56.237 56.400 0.049 0.000 0.768 49 E CB 0.569 30.383 29.700 0.190 0.000 1.270 49 E HN 0.388 nan 8.360 nan 0.000 0.423 50 L N 3.016 124.159 121.223 -0.135 0.000 2.278 50 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 50 L C 1.005 177.705 176.870 -0.282 0.000 1.072 50 L CA -0.670 54.001 54.840 -0.283 0.000 0.819 50 L CB 1.300 43.240 42.059 -0.197 0.000 1.176 50 L HN 0.506 nan 8.230 nan 0.000 0.435 51 G N 4.340 112.796 108.800 -0.574 0.000 2.444 51 G HA2 0.558 4.518 3.960 -0.000 0.000 0.268 51 G HA3 0.558 4.518 3.960 -0.000 0.000 0.268 51 G C -0.487 174.326 174.900 -0.145 0.000 1.203 51 G CA -0.442 44.502 45.100 -0.260 0.000 0.835 51 G HN 0.502 nan 8.290 nan 0.000 0.543 52 I N 3.491 124.033 120.570 -0.046 0.000 2.389 52 I HA 0.266 4.436 4.170 -0.000 0.000 0.288 52 I C -1.766 174.375 176.117 0.040 0.000 0.999 52 I CA -1.966 59.313 61.300 -0.035 0.000 1.129 52 I CB 2.535 40.511 38.000 -0.041 0.000 1.288 52 I HN 0.360 nan 8.210 nan 0.000 0.444 53 P HA 0.295 nan 4.420 nan 0.000 0.274 53 P C -0.333 177.129 177.300 0.270 0.000 1.231 53 P CA 0.052 63.236 63.100 0.140 0.000 0.790 53 P CB 0.999 32.752 31.700 0.089 0.000 0.951 77 T N 2.529 117.046 114.554 -0.063 0.000 2.788 77 T HA 0.433 4.783 4.350 -0.000 0.000 0.287 77 T C -1.657 173.067 174.700 0.040 0.000 1.007 77 T CA -1.308 60.776 62.100 -0.027 0.000 1.005 77 T CB 1.658 70.522 68.868 -0.006 0.000 1.012 77 T HN 0.364 nan 8.240 nan 0.000 0.530 78 P HA -0.004 nan 4.420 nan 0.000 0.214 78 P C 1.819 179.282 177.300 0.273 0.000 1.162 78 P CA 1.523 64.749 63.100 0.210 0.000 0.879 78 P CB -0.420 31.471 31.700 0.319 0.000 0.786 79 A N -0.504 122.446 122.820 0.216 0.000 2.042 79 A HA -0.321 3.999 4.320 -0.000 0.000 0.222 79 A C 2.164 179.831 177.584 0.138 0.000 1.167 79 A CA 1.948 54.090 52.037 0.174 0.000 0.649 79 A CB -1.292 17.760 19.000 0.087 0.000 0.809 79 A HN 0.276 nan 8.150 nan 0.000 0.457 80 Q N -1.568 118.284 119.800 0.086 0.000 2.089 80 Q HA -0.085 4.255 4.340 -0.000 0.000 0.195 80 Q C 2.308 178.321 176.000 0.022 0.000 0.963 80 Q CA 1.374 57.202 55.803 0.041 0.000 0.834 80 Q CB -0.309 28.435 28.738 0.009 0.000 0.906 80 Q HN 0.734 nan 8.270 nan 0.000 0.452 81 C N 0.189 119.483 119.300 -0.010 0.000 2.413 81 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 81 C C 2.290 177.184 174.990 -0.160 0.000 1.265 81 C CA 0.609 59.559 59.018 -0.115 0.000 1.752 81 C CB -0.988 26.639 27.740 -0.188 0.000 1.998 81 C HN 0.412 nan 8.230 nan 0.000 0.489 82 F N 0.826 120.766 119.950 -0.017 0.000 2.325 82 F HA -0.051 4.476 4.527 0.000 0.000 0.299 82 F C 2.427 178.205 175.800 -0.037 0.000 1.090 82 F CA 1.592 59.568 58.000 -0.039 0.000 1.392 82 F CB -0.549 38.423 39.000 -0.047 0.000 1.053 82 F HN 0.321 nan 8.300 nan 0.000 0.521 83 E N -0.084 120.200 120.200 0.139 0.000 2.152 83 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 83 E C 2.162 178.782 176.600 0.033 0.000 0.983 83 E CA 0.991 57.434 56.400 0.072 0.000 0.818 83 E CB -0.027 29.703 29.700 0.050 0.000 0.758 83 E HN 0.358 nan 8.360 nan 0.000 0.467 84 M N 0.100 119.705 119.600 0.008 0.000 2.156 84 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 84 M C 2.235 178.524 176.300 -0.018 0.000 1.067 84 M CA 1.045 56.336 55.300 -0.015 0.000 1.131 84 M CB -0.066 32.510 32.600 -0.041 0.000 1.368 84 M HN 0.157 nan 8.290 nan 0.000 0.416 85 L N -0.145 121.059 121.223 -0.033 0.000 2.042 85 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 85 L C 2.826 179.700 176.870 0.007 0.000 1.076 85 L CA 1.300 56.121 54.840 -0.032 0.000 0.749 85 L CB -1.032 40.995 42.059 -0.054 0.000 0.893 85 L HN 0.310 nan 8.230 nan 0.000 0.432 86 A N 0.153 122.992 122.820 0.031 0.000 1.902 86 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 86 A C 2.279 179.873 177.584 0.016 0.000 1.181 86 A CA 1.469 53.523 52.037 0.028 0.000 0.623 86 A CB -0.685 18.335 19.000 0.034 0.000 0.818 86 A HN 0.342 nan 8.150 nan 0.000 0.443 87 L N -0.472 120.760 121.223 0.015 0.000 1.994 87 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 87 L C 2.562 179.450 176.870 0.030 0.000 1.071 87 L CA 1.545 56.393 54.840 0.013 0.000 0.745 87 L CB -0.675 41.390 42.059 0.011 0.000 0.892 87 L HN 0.404 nan 8.230 nan 0.000 0.431 88 I N -0.484 120.112 120.570 0.043 0.000 2.091 88 I HA -0.368 3.802 4.170 -0.000 0.000 0.239 88 I C 2.816 179.003 176.117 0.118 0.000 1.061 88 I CA 1.345 62.707 61.300 0.103 0.000 1.317 88 I CB -0.487 37.530 38.000 0.028 0.000 1.031 88 I HN 0.265 nan 8.210 nan 0.000 0.401 89 R N 1.593 122.122 120.500 0.048 0.000 2.136 89 R HA -0.286 4.054 4.340 -0.000 0.000 0.242 89 R C 2.118 178.429 176.300 0.018 0.000 1.131 89 R CA 2.387 58.505 56.100 0.030 0.000 0.937 89 R CB -0.841 29.464 30.300 0.008 0.000 0.863 89 R HN 0.375 nan 8.270 nan 0.000 0.435 90 E N 0.411 120.612 120.200 0.002 0.000 2.130 90 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 90 E C 1.748 178.312 176.600 -0.060 0.000 0.998 90 E CA 1.925 58.312 56.400 -0.023 0.000 0.806 90 E CB -0.168 29.520 29.700 -0.020 0.000 0.738 90 E HN 0.456 nan 8.360 nan 0.000 0.459 91 K N -1.190 119.166 120.400 -0.073 0.000 2.155 91 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 91 K C 0.074 176.368 176.600 -0.511 0.000 1.052 91 K CA 0.875 57.011 56.287 -0.252 0.000 0.948 91 K CB 0.118 32.499 32.500 -0.198 0.000 0.728 91 K HN 0.283 nan 8.250 nan 0.000 0.448 92 H N -0.157 118.892 119.070 -0.034 0.000 2.607 92 H HA 0.120 4.676 4.556 -0.000 0.000 0.248 92 H C -2.128 173.171 175.328 -0.048 0.000 1.355 92 H CA -1.605 54.418 56.048 -0.040 0.000 1.524 92 H CB 1.454 31.189 29.762 -0.046 0.000 1.563 92 H HN 0.080 nan 8.280 nan 0.000 0.509 93 P HA -0.190 nan 4.420 nan 0.000 0.216 93 P C 1.497 178.788 177.300 -0.015 0.000 1.153 93 P CA 1.814 64.911 63.100 -0.004 0.000 0.858 93 P CB 0.193 31.883 31.700 -0.018 0.000 0.789 94 T N -3.920 110.624 114.554 -0.017 0.000 3.037 94 T HA 0.101 4.451 4.350 -0.000 0.000 0.251 94 T C 0.932 175.580 174.700 -0.088 0.000 1.079 94 T CA -0.397 61.674 62.100 -0.048 0.000 1.067 94 T CB -0.919 67.925 68.868 -0.040 0.000 0.948 94 T HN -0.085 nan 8.240 nan 0.000 0.496 95 I N 4.018 124.547 120.570 -0.068 0.000 2.752 95 I HA 0.246 4.416 4.170 -0.000 0.000 0.286 95 I C -2.689 173.305 176.117 -0.205 0.000 1.180 95 I CA -2.715 58.512 61.300 -0.122 0.000 1.404 95 I CB 0.243 38.184 38.000 -0.097 0.000 1.389 95 I HN -0.031 nan 8.210 nan 0.000 0.549 96 P HA 0.144 nan 4.420 nan 0.000 0.264 96 P C -0.720 176.338 177.300 -0.404 0.000 1.229 96 P CA 0.449 63.202 63.100 -0.578 0.000 0.780 96 P CB 0.049 31.175 31.700 -0.956 0.000 0.808 97 I N 3.875 124.280 120.570 -0.274 0.000 2.307 97 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 97 I C 0.913 177.028 176.117 -0.004 0.000 1.021 97 I CA -0.007 61.219 61.300 -0.123 0.000 1.224 97 I CB 1.342 39.290 38.000 -0.086 0.000 1.376 97 I HN 0.350 nan 8.210 nan 0.000 0.470 98 G N 7.121 115.977 108.800 0.094 0.000 2.495 98 G HA2 0.719 4.679 3.960 -0.000 0.000 0.318 98 G HA3 0.719 4.679 3.960 -0.000 0.000 0.318 98 G C -0.838 174.153 174.900 0.151 0.000 1.257 98 G CA -0.515 44.739 45.100 0.257 0.000 0.962 98 G HN 0.401 nan 8.290 nan 0.000 0.483 99 L N 1.512 122.816 121.223 0.134 0.000 2.358 99 L HA 0.629 4.969 4.340 -0.000 0.000 0.268 99 L C -0.407 176.531 176.870 0.113 0.000 1.032 99 L CA -1.125 53.758 54.840 0.072 0.000 0.805 99 L CB 1.998 44.073 42.059 0.027 0.000 1.253 99 L HN 0.223 nan 8.230 nan 0.000 0.452 100 L N 3.458 124.735 121.223 0.089 0.000 2.446 100 L HA 0.600 4.940 4.340 -0.000 0.000 0.268 100 L C -1.221 175.631 176.870 -0.030 0.000 0.975 100 L CA -0.168 54.717 54.840 0.075 0.000 0.848 100 L CB 1.453 43.650 42.059 0.231 0.000 1.225 100 L HN 0.838 nan 8.230 nan 0.000 0.410 101 M N 3.432 122.949 119.600 -0.137 0.000 3.008 101 M HA 0.564 5.043 4.480 -0.000 0.000 0.271 101 M C -1.673 174.436 176.300 -0.318 0.000 1.265 101 M CA -0.681 54.473 55.300 -0.244 0.000 0.817 101 M CB 1.360 33.901 32.600 -0.098 0.000 1.638 101 M HN 0.200 nan 8.290 nan 0.000 0.479 102 Y N -0.008 120.264 120.300 -0.047 0.000 2.392 102 Y HA 0.717 5.267 4.550 -0.000 0.000 0.323 102 Y C 1.434 177.273 175.900 -0.102 0.000 1.291 102 Y CA -0.234 57.828 58.100 -0.063 0.000 1.345 102 Y CB 0.963 39.404 38.460 -0.033 0.000 1.320 102 Y HN 0.896 nan 8.280 nan 0.000 0.518 103 A N 0.780 123.669 122.820 0.114 0.000 2.121 103 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 103 A C 1.687 179.322 177.584 0.084 0.000 1.154 103 A CA 1.557 53.590 52.037 -0.007 0.000 0.679 103 A CB -0.854 18.227 19.000 0.134 0.000 0.795 103 A HN 0.928 nan 8.150 nan 0.000 0.458 104 N N 0.284 119.084 118.700 0.167 0.000 2.025 104 N HA -0.159 4.581 4.740 -0.000 0.000 0.194 104 N C 1.688 177.231 175.510 0.056 0.000 1.044 104 N CA 1.416 54.558 53.050 0.153 0.000 0.851 104 N CB -0.345 38.170 38.487 0.047 0.000 1.036 104 N HN 0.352 nan 8.380 nan 0.000 0.422 105 L N 1.072 122.280 121.223 -0.024 0.000 2.021 105 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 105 L C 1.732 178.469 176.870 -0.222 0.000 1.074 105 L CA 1.747 56.551 54.840 -0.059 0.000 0.760 105 L CB -0.822 41.206 42.059 -0.052 0.000 0.889 105 L HN 0.067 nan 8.230 nan 0.000 0.433 106 V N -0.452 119.161 119.914 -0.502 0.000 2.261 106 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 106 V C 2.419 178.364 176.094 -0.248 0.000 1.047 106 V CA 2.051 63.938 62.300 -0.688 0.000 1.015 106 V CB -0.921 30.473 31.823 -0.715 0.000 0.642 106 V HN 0.299 nan 8.190 nan 0.000 0.446 107 F N 0.931 120.850 119.950 -0.051 0.000 2.307 107 F HA -0.210 4.317 4.527 -0.000 0.000 0.301 107 F C 2.395 178.190 175.800 -0.008 0.000 1.076 107 F CA 1.620 59.617 58.000 -0.006 0.000 1.383 107 F CB -0.342 38.673 39.000 0.025 0.000 1.055 107 F HN 0.309 nan 8.300 nan 0.000 0.526 108 N N 1.173 119.961 118.700 0.148 0.000 2.109 108 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 108 N C 1.086 176.656 175.510 0.100 0.000 1.034 108 N CA 1.420 54.537 53.050 0.112 0.000 0.846 108 N CB -0.182 38.364 38.487 0.098 0.000 1.010 108 N HN 0.055 nan 8.380 nan 0.000 0.425 109 K N -0.153 120.304 120.400 0.096 0.000 2.504 109 K HA 0.252 4.572 4.320 -0.000 0.000 0.199 109 K C -0.131 176.530 176.600 0.101 0.000 1.028 109 K CA 0.284 56.635 56.287 0.108 0.000 1.164 109 K CB -0.065 32.533 32.500 0.164 0.000 0.877 109 K HN 0.379 nan 8.250 nan 0.000 0.508 110 G N 1.758 110.616 108.800 0.098 0.000 3.391 110 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.675 110 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.675 110 G C 0.478 175.440 174.900 0.104 0.000 0.899 110 G CA -0.740 44.416 45.100 0.094 0.000 0.755 110 G HN 0.076 nan 8.290 nan 0.000 0.475 111 I N 1.421 122.026 120.570 0.058 0.000 2.132 111 I HA -0.303 3.867 4.170 -0.000 0.000 0.238 111 I C 2.588 178.868 176.117 0.272 0.000 1.012 111 I CA 2.533 63.867 61.300 0.058 0.000 1.288 111 I CB -0.396 37.505 38.000 -0.164 0.000 0.997 111 I HN 0.831 nan 8.210 nan 0.000 0.402 112 D N 0.259 120.777 120.400 0.196 0.000 2.103 112 D HA -0.296 4.344 4.640 -0.000 0.000 0.190 112 D C 2.135 178.542 176.300 0.178 0.000 0.997 112 D CA 2.019 56.187 54.000 0.279 0.000 0.833 112 D CB -0.180 40.755 40.800 0.224 0.000 0.961 112 D HN 0.592 nan 8.370 nan 0.000 0.447 113 E N -1.038 119.213 120.200 0.084 0.000 2.219 113 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 113 E C 2.125 178.699 176.600 -0.044 0.000 0.998 113 E CA 0.624 57.007 56.400 -0.028 0.000 0.818 113 E CB -0.349 29.347 29.700 -0.006 0.000 0.741 113 E HN 0.303 nan 8.360 nan 0.000 0.477 114 F N 0.483 120.394 119.950 -0.064 0.000 2.014 114 F HA -0.217 4.310 4.527 -0.000 0.000 0.295 114 F C 1.748 177.465 175.800 -0.139 0.000 1.145 114 F CA 1.814 59.743 58.000 -0.118 0.000 1.178 114 F CB -0.912 38.017 39.000 -0.119 0.000 0.972 114 F HN 0.031 nan 8.300 nan 0.000 0.476 115 Y N 0.512 120.800 120.300 -0.019 0.000 2.193 115 Y HA -0.241 4.309 4.550 -0.000 0.000 0.285 115 Y C 2.651 178.412 175.900 -0.231 0.000 1.166 115 Y CA 1.649 59.711 58.100 -0.063 0.000 1.181 115 Y CB -1.314 37.289 38.460 0.239 0.000 0.976 115 Y HN 0.217 nan 8.280 nan 0.000 0.520 116 A N -0.261 122.323 122.820 -0.392 0.000 1.972 116 A HA -0.184 4.135 4.320 -0.000 0.000 0.219 116 A C 2.240 179.604 177.584 -0.366 0.000 1.169 116 A CA 1.452 53.077 52.037 -0.688 0.000 0.635 116 A CB -0.397 18.072 19.000 -0.884 0.000 0.810 116 A HN 0.203 nan 8.150 nan 0.000 0.446 117 R N -0.667 119.585 120.500 -0.413 0.000 2.236 117 R HA 0.018 4.358 4.340 -0.000 0.000 0.208 117 R C 1.749 177.776 176.300 -0.455 0.000 1.036 117 R CA 1.001 56.791 56.100 -0.517 0.000 1.001 117 R CB -1.180 28.633 30.300 -0.811 0.000 0.896 117 R HN 0.610 nan 8.270 nan 0.000 0.464 118 C N -0.415 118.682 119.300 -0.339 0.000 2.507 118 C HA 0.079 4.539 4.460 -0.000 0.000 0.280 118 C C 2.403 177.370 174.990 -0.038 0.000 1.345 118 C CA 0.094 59.044 59.018 -0.114 0.000 1.736 118 C CB -0.324 27.278 27.740 -0.230 0.000 2.060 118 C HN 0.528 nan 8.230 nan 0.000 0.498 119 E N 1.133 121.310 120.200 -0.037 0.000 2.268 119 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 119 E C 1.727 178.319 176.600 -0.012 0.000 0.995 119 E CA 0.948 57.358 56.400 0.018 0.000 0.836 119 E CB 0.054 29.796 29.700 0.070 0.000 0.763 119 E HN 0.602 nan 8.360 nan 0.000 0.491 120 K N -0.089 120.274 120.400 -0.060 0.000 2.314 120 K HA -0.004 4.316 4.320 -0.000 0.000 0.198 120 K C 1.893 178.475 176.600 -0.030 0.000 1.045 120 K CA 0.856 57.110 56.287 -0.056 0.000 0.988 120 K CB 0.685 33.125 32.500 -0.101 0.000 0.783 120 K HN 0.104 nan 8.250 nan 0.000 0.484 121 V N -3.850 116.060 119.914 -0.006 0.000 3.650 121 V HA 0.399 4.519 4.120 -0.000 0.000 0.271 121 V C 1.141 177.252 176.094 0.028 0.000 1.281 121 V CA 0.670 62.992 62.300 0.037 0.000 1.120 121 V CB 0.247 32.152 31.823 0.137 0.000 0.856 121 V HN 0.370 nan 8.190 nan 0.000 0.443 122 G N -0.049 108.762 108.800 0.018 0.000 2.391 122 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.204 122 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.204 122 G C 0.147 175.050 174.900 0.005 0.000 1.012 122 G CA -0.160 44.945 45.100 0.008 0.000 0.651 122 G HN 0.604 nan 8.290 nan 0.000 0.494 123 V N 2.351 122.273 119.914 0.013 0.000 2.992 123 V HA 0.073 4.193 4.120 -0.000 0.000 0.294 123 V C 1.189 177.312 176.094 0.049 0.000 1.254 123 V CA 1.739 64.050 62.300 0.018 0.000 1.359 123 V CB 0.784 32.618 31.823 0.018 0.000 0.914 123 V HN 0.494 nan 8.190 nan 0.000 0.519 124 D N 0.932 121.377 120.400 0.075 0.000 2.423 124 D HA 0.123 4.763 4.640 -0.000 0.000 0.212 124 D C 0.650 177.119 176.300 0.282 0.000 1.060 124 D CA 0.883 54.966 54.000 0.139 0.000 0.872 124 D CB 0.900 41.715 40.800 0.025 0.000 1.012 124 D HN 0.712 nan 8.370 nan 0.000 0.503 125 S N -0.223 115.664 115.700 0.311 0.000 2.596 125 S HA 0.624 5.094 4.470 -0.000 0.000 0.270 125 S C -1.083 173.647 174.600 0.217 0.000 1.155 125 S CA -0.757 57.613 58.200 0.284 0.000 0.827 125 S CB 2.566 65.972 63.200 0.344 0.000 1.130 125 S HN -0.139 nan 8.310 nan 0.000 0.467 126 V N 1.647 121.664 119.914 0.171 0.000 2.610 126 V HA 0.474 4.593 4.120 -0.000 0.000 0.298 126 V C -0.857 175.275 176.094 0.063 0.000 1.067 126 V CA -0.601 61.788 62.300 0.149 0.000 0.894 126 V CB 1.369 33.302 31.823 0.184 0.000 1.015 126 V HN 0.975 nan 8.190 nan 0.000 0.432 127 L N 5.694 126.925 121.223 0.014 0.000 2.255 127 L HA 0.634 4.974 4.340 -0.000 0.000 0.289 127 L C -0.554 176.248 176.870 -0.113 0.000 1.046 127 L CA -0.379 54.403 54.840 -0.096 0.000 0.816 127 L CB 1.315 43.335 42.059 -0.065 0.000 1.197 127 L HN 0.526 nan 8.230 nan 0.000 0.427 128 V N 7.117 126.929 119.914 -0.170 0.000 2.221 128 V HA 0.244 4.364 4.120 -0.000 0.000 0.258 128 V C 1.328 177.313 176.094 -0.183 0.000 1.179 128 V CA 0.334 62.516 62.300 -0.197 0.000 1.022 128 V CB -0.146 31.489 31.823 -0.313 0.000 1.228 128 V HN 1.084 nan 8.190 nan 0.000 0.487 129 A N 4.849 127.583 122.820 -0.143 0.000 2.371 129 A HA -0.332 3.988 4.320 -0.000 0.000 0.222 129 A C 1.982 179.570 177.584 0.007 0.000 1.456 129 A CA 2.695 54.696 52.037 -0.061 0.000 0.945 129 A CB -1.058 17.938 19.000 -0.008 0.000 0.769 129 A HN 0.885 nan 8.150 nan 0.000 0.531 130 D N -0.427 120.055 120.400 0.137 0.000 2.315 130 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 130 D C 0.709 177.014 176.300 0.009 0.000 1.010 130 D CA 1.172 55.220 54.000 0.080 0.000 0.911 130 D CB -1.487 39.376 40.800 0.105 0.000 0.897 130 D HN 0.240 nan 8.370 nan 0.000 0.455 131 V N 3.211 123.073 119.914 -0.087 0.000 2.425 131 V HA 0.119 4.239 4.120 -0.000 0.000 0.276 131 V C -1.535 174.511 176.094 -0.080 0.000 1.017 131 V CA -1.050 61.150 62.300 -0.167 0.000 1.062 131 V CB 0.141 31.622 31.823 -0.570 0.000 0.997 131 V HN 0.186 nan 8.190 nan 0.000 0.476 132 P HA 0.172 nan 4.420 nan 0.000 0.274 132 P C 1.104 178.408 177.300 0.006 0.000 1.246 132 P CA -0.259 62.841 63.100 0.001 0.000 0.795 132 P CB 1.319 33.024 31.700 0.008 0.000 1.006 133 V N 1.187 121.106 119.914 0.009 0.000 2.332 133 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 133 V C 2.125 178.154 176.094 -0.109 0.000 1.055 133 V CA 2.132 64.408 62.300 -0.040 0.000 1.038 133 V CB -1.403 30.378 31.823 -0.070 0.000 0.651 133 V HN 0.529 nan 8.190 nan 0.000 0.450 134 E N -0.100 120.062 120.200 -0.063 0.000 2.427 134 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 134 E C 1.637 178.216 176.600 -0.035 0.000 1.028 134 E CA 0.466 56.825 56.400 -0.068 0.000 0.864 134 E CB -0.099 29.585 29.700 -0.027 0.000 0.813 134 E HN 0.563 nan 8.360 nan 0.000 0.514 135 E N -0.699 119.506 120.200 0.008 0.000 2.501 135 E HA 0.093 4.443 4.350 -0.000 0.000 0.200 135 E C 1.106 177.799 176.600 0.155 0.000 1.016 135 E CA 0.217 56.664 56.400 0.079 0.000 0.921 135 E CB 0.437 30.198 29.700 0.102 0.000 1.034 135 E HN 0.221 nan 8.360 nan 0.000 0.468 136 S N 0.328 116.082 115.700 0.090 0.000 2.461 136 S HA 0.011 4.481 4.470 -0.000 0.000 0.228 136 S C 2.173 176.965 174.600 0.321 0.000 1.005 136 S CA 0.580 58.892 58.200 0.187 0.000 0.942 136 S CB -0.060 63.281 63.200 0.234 0.000 0.776 136 S HN 0.206 nan 8.310 nan 0.000 0.514 137 A N 4.122 127.016 122.820 0.124 0.000 1.883 137 A HA -0.230 4.090 4.320 -0.000 0.000 0.232 137 A C 0.584 178.225 177.584 0.096 0.000 1.671 137 A CA 2.512 54.589 52.037 0.066 0.000 0.748 137 A CB -2.313 16.704 19.000 0.027 0.000 0.850 137 A HN 0.637 nan 8.150 nan 0.000 0.488 138 P HA -0.141 nan 4.420 nan 0.000 0.219 138 P C 1.141 178.331 177.300 -0.183 0.000 1.146 138 P CA 1.498 64.551 63.100 -0.078 0.000 0.808 138 P CB -0.262 31.337 31.700 -0.168 0.000 0.779 139 F N 0.463 120.384 119.950 -0.047 0.000 2.179 139 F HA 0.142 4.669 4.527 -0.000 0.000 0.292 139 F C 3.011 178.648 175.800 -0.272 0.000 1.089 139 F CA 0.642 58.559 58.000 -0.140 0.000 1.295 139 F CB -1.329 37.682 39.000 0.019 0.000 1.041 139 F HN -0.233 nan 8.300 nan 0.000 0.487 140 R N 0.546 121.128 120.500 0.137 0.000 2.139 140 R HA -0.207 4.133 4.340 -0.000 0.000 0.243 140 R C 2.006 178.287 176.300 -0.032 0.000 1.145 140 R CA 1.783 57.935 56.100 0.087 0.000 0.976 140 R CB -0.184 30.227 30.300 0.186 0.000 0.866 140 R HN 0.417 nan 8.270 nan 0.000 0.449 141 Q N -0.752 119.007 119.800 -0.069 0.000 2.033 141 Q HA -0.017 4.323 4.340 -0.000 0.000 0.196 141 Q C 2.264 178.137 176.000 -0.211 0.000 0.970 141 Q CA 1.168 56.907 55.803 -0.106 0.000 0.828 141 Q CB -0.119 28.571 28.738 -0.080 0.000 0.895 141 Q HN 0.404 nan 8.270 nan 0.000 0.440 142 A N 1.536 124.175 122.820 -0.303 0.000 1.917 142 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 142 A C 2.314 179.609 177.584 -0.481 0.000 1.182 142 A CA 1.962 53.771 52.037 -0.380 0.000 0.633 142 A CB -0.903 17.846 19.000 -0.418 0.000 0.819 142 A HN 0.413 nan 8.150 nan 0.000 0.448 143 A N -0.599 121.778 122.820 -0.739 0.000 1.930 143 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 143 A C 2.154 179.676 177.584 -0.103 0.000 1.175 143 A CA 1.391 53.217 52.037 -0.351 0.000 0.627 143 A CB -0.518 18.351 19.000 -0.218 0.000 0.815 143 A HN 0.477 nan 8.150 nan 0.000 0.443 144 L N -0.990 120.156 121.223 -0.130 0.000 2.141 144 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 144 L C 2.808 179.611 176.870 -0.111 0.000 1.094 144 L CA 1.008 55.807 54.840 -0.069 0.000 0.763 144 L CB -0.453 41.580 42.059 -0.043 0.000 0.908 144 L HN 0.373 nan 8.230 nan 0.000 0.437 145 R N -0.730 119.630 120.500 -0.233 0.000 2.092 145 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 145 R C 0.760 176.821 176.300 -0.398 0.000 1.119 145 R CA 0.845 56.725 56.100 -0.367 0.000 0.970 145 R CB -0.204 29.745 30.300 -0.585 0.000 0.864 145 R HN 0.461 nan 8.270 nan 0.000 0.440 146 H N 0.967 120.045 119.070 0.013 0.000 2.539 146 H HA 0.198 4.754 4.556 -0.000 0.000 0.293 146 H C -0.267 175.094 175.328 0.055 0.000 1.156 146 H CA -0.597 55.476 56.048 0.042 0.000 1.012 146 H CB -0.306 29.502 29.762 0.076 0.000 1.600 146 H HN 0.116 nan 8.280 nan 0.000 0.538 147 N N 1.128 119.885 118.700 0.096 0.000 2.678 147 N HA -0.165 4.575 4.740 -0.000 0.000 0.268 147 N C -0.593 174.992 175.510 0.125 0.000 1.010 147 N CA 0.533 53.638 53.050 0.091 0.000 0.784 147 N CB -0.831 37.703 38.487 0.078 0.000 0.905 147 N HN 0.158 nan 8.380 nan 0.000 0.552 148 V N -0.272 119.728 119.914 0.144 0.000 2.876 148 V HA 0.723 4.843 4.120 -0.000 0.000 0.312 148 V C 0.158 176.343 176.094 0.152 0.000 1.085 148 V CA -1.133 61.281 62.300 0.189 0.000 0.945 148 V CB 2.228 34.241 31.823 0.317 0.000 1.017 148 V HN 0.408 nan 8.190 nan 0.000 0.428 149 A N 5.045 127.960 122.820 0.159 0.000 2.309 149 A HA 0.739 5.059 4.320 -0.000 0.000 0.290 149 A C -2.660 174.933 177.584 0.016 0.000 1.206 149 A CA -1.501 50.589 52.037 0.088 0.000 0.850 149 A CB 0.267 19.318 19.000 0.085 0.000 1.118 149 A HN 0.600 nan 8.150 nan 0.000 0.523 150 P HA 0.211 nan 4.420 nan 0.000 0.275 150 P C -0.598 176.413 177.300 -0.483 0.000 1.276 150 P CA 0.091 63.067 63.100 -0.206 0.000 0.782 150 P CB 0.430 32.090 31.700 -0.067 0.000 0.851 151 I N 4.836 125.040 120.570 -0.611 0.000 2.437 151 I HA 0.427 4.597 4.170 -0.000 0.000 0.298 151 I C 0.242 175.845 176.117 -0.856 0.000 0.984 151 I CA -0.555 60.354 61.300 -0.651 0.000 1.214 151 I CB 0.475 38.144 38.000 -0.551 0.000 1.365 151 I HN 0.235 nan 8.210 nan 0.000 0.469 152 F N 4.827 124.718 119.950 -0.099 0.000 2.611 152 F HA 0.592 5.119 4.527 -0.000 0.000 0.324 152 F C 0.151 175.957 175.800 0.009 0.000 1.061 152 F CA -0.797 57.180 58.000 -0.038 0.000 0.954 152 F CB 1.363 40.366 39.000 0.005 0.000 1.301 152 F HN 0.107 nan 8.300 nan 0.000 0.482 153 I N 1.606 122.304 120.570 0.213 0.000 2.354 153 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 153 I C -0.954 175.258 176.117 0.159 0.000 0.989 153 I CA -0.643 60.754 61.300 0.162 0.000 1.188 153 I CB 1.564 39.576 38.000 0.019 0.000 1.342 153 I HN 0.479 nan 8.210 nan 0.000 0.457 154 C N 9.581 128.985 119.300 0.175 0.000 2.225 154 C HA 0.504 4.964 4.460 -0.000 0.000 0.323 154 C C -2.028 173.022 174.990 0.100 0.000 1.164 154 C CA -2.040 57.048 59.018 0.118 0.000 1.565 154 C CB 0.095 27.897 27.740 0.103 0.000 2.124 154 C HN 0.543 nan 8.230 nan 0.000 0.461 155 P HA 0.187 nan 4.420 nan 0.000 0.272 155 P C -2.018 175.307 177.300 0.042 0.000 1.223 155 P CA -0.831 62.293 63.100 0.040 0.000 0.784 155 P CB 0.548 32.258 31.700 0.017 0.000 0.923 156 P HA -0.161 nan 4.420 nan 0.000 0.221 156 P C 0.555 177.883 177.300 0.046 0.000 1.145 156 P CA 1.508 64.632 63.100 0.038 0.000 0.795 156 P CB -0.128 31.586 31.700 0.024 0.000 0.775 157 N N -0.696 118.025 118.700 0.035 0.000 2.458 157 N HA 0.225 4.964 4.740 -0.000 0.000 0.274 157 N C -0.168 175.369 175.510 0.044 0.000 1.242 157 N CA -0.522 52.550 53.050 0.037 0.000 0.904 157 N CB 0.101 38.599 38.487 0.019 0.000 1.206 157 N HN -0.098 nan 8.380 nan 0.000 0.510 158 A N 1.237 124.091 122.820 0.057 0.000 2.454 158 A HA 0.244 4.564 4.320 -0.000 0.000 0.260 158 A C 0.228 177.857 177.584 0.076 0.000 1.106 158 A CA -0.501 51.570 52.037 0.058 0.000 0.780 158 A CB 0.168 19.202 19.000 0.057 0.000 1.044 158 A HN 0.543 nan 8.150 nan 0.000 0.498 159 D N 1.836 122.273 120.400 0.061 0.000 2.344 159 D HA 0.023 4.663 4.640 -0.000 0.000 0.244 159 D C 0.615 176.967 176.300 0.086 0.000 1.134 159 D CA -0.312 53.729 54.000 0.068 0.000 0.930 159 D CB 0.472 41.297 40.800 0.043 0.000 1.175 159 D HN 0.500 nan 8.370 nan 0.000 0.437 160 D N 0.109 120.573 120.400 0.107 0.000 2.172 160 D HA -0.240 4.400 4.640 -0.000 0.000 0.196 160 D C 1.026 177.369 176.300 0.071 0.000 0.999 160 D CA 1.490 55.571 54.000 0.135 0.000 0.856 160 D CB 0.075 40.953 40.800 0.131 0.000 0.934 160 D HN 0.363 nan 8.370 nan 0.000 0.453 161 D N -0.445 119.972 120.400 0.028 0.000 2.088 161 D HA -0.166 4.474 4.640 -0.000 0.000 0.191 161 D C 2.204 178.498 176.300 -0.010 0.000 0.992 161 D CA 0.827 54.820 54.000 -0.012 0.000 0.831 161 D CB -0.605 40.192 40.800 -0.006 0.000 0.973 161 D HN 0.223 nan 8.370 nan 0.000 0.447 162 L N 1.362 122.594 121.223 0.014 0.000 2.021 162 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 162 L C 2.423 179.304 176.870 0.018 0.000 1.074 162 L CA 1.440 56.290 54.840 0.016 0.000 0.760 162 L CB -0.748 41.327 42.059 0.028 0.000 0.889 162 L HN 0.069 nan 8.230 nan 0.000 0.433 163 L N -0.975 120.282 121.223 0.056 0.000 1.990 163 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 163 L C 2.774 179.695 176.870 0.085 0.000 1.072 163 L CA 1.892 56.791 54.840 0.099 0.000 0.755 163 L CB -0.597 41.569 42.059 0.179 0.000 0.889 163 L HN 0.270 nan 8.230 nan 0.000 0.432 164 R N -0.479 120.020 120.500 -0.001 0.000 2.091 164 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 164 R C 2.338 178.493 176.300 -0.241 0.000 1.136 164 R CA 1.499 57.480 56.100 -0.198 0.000 0.959 164 R CB -0.351 29.735 30.300 -0.357 0.000 0.856 164 R HN 0.516 nan 8.270 nan 0.000 0.437 165 Q N 0.551 120.232 119.800 -0.199 0.000 1.948 165 Q HA -0.190 4.150 4.340 -0.000 0.000 0.205 165 Q C 2.255 178.050 176.000 -0.342 0.000 0.992 165 Q CA 1.816 57.446 55.803 -0.287 0.000 0.849 165 Q CB -0.365 28.396 28.738 0.037 0.000 0.918 165 Q HN 0.313 nan 8.270 nan 0.000 0.421 166 I N 1.145 121.641 120.570 -0.124 0.000 2.113 166 I HA -0.391 3.779 4.170 -0.000 0.000 0.242 166 I C 2.570 178.651 176.117 -0.060 0.000 1.057 166 I CA 1.290 62.529 61.300 -0.102 0.000 1.314 166 I CB -0.722 37.283 38.000 0.009 0.000 1.022 166 I HN 0.274 nan 8.210 nan 0.000 0.408 167 A N 0.925 123.719 122.820 -0.043 0.000 1.884 167 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 167 A C 2.507 180.057 177.584 -0.057 0.000 1.197 167 A CA 3.198 55.231 52.037 -0.008 0.000 0.637 167 A CB -1.125 17.909 19.000 0.057 0.000 0.827 167 A HN 0.601 nan 8.150 nan 0.000 0.450 168 S N -1.644 113.934 115.700 -0.203 0.000 2.371 168 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 168 S C 1.912 176.430 174.600 -0.137 0.000 1.029 168 S CA 1.388 59.451 58.200 -0.227 0.000 0.978 168 S CB -0.810 62.151 63.200 -0.398 0.000 0.833 168 S HN 0.527 nan 8.310 nan 0.000 0.466 169 Y N 2.907 123.167 120.300 -0.067 0.000 2.293 169 Y HA 0.296 4.846 4.550 -0.000 0.000 0.291 169 Y C 1.812 177.872 175.900 0.266 0.000 1.137 169 Y CA -0.319 57.765 58.100 -0.026 0.000 1.202 169 Y CB -1.143 37.083 38.460 -0.390 0.000 0.990 169 Y HN 0.417 nan 8.280 nan 0.000 0.537 170 G N 0.811 109.860 108.800 0.416 0.000 2.377 170 G HA2 0.546 4.506 3.960 -0.000 0.000 0.299 170 G HA3 0.546 4.506 3.960 -0.000 0.000 0.299 170 G C -0.170 174.835 174.900 0.174 0.000 1.150 170 G CA -0.679 44.674 45.100 0.423 0.000 0.847 170 G HN -0.115 nan 8.290 nan 0.000 0.501 171 R N 0.422 120.980 120.500 0.097 0.000 2.902 171 R HA 0.756 5.096 4.340 -0.000 0.000 0.258 171 R C 1.011 177.304 176.300 -0.011 0.000 1.071 171 R CA 0.113 56.250 56.100 0.062 0.000 1.024 171 R CB 0.957 31.303 30.300 0.077 0.000 1.184 171 R HN 1.119 nan 8.270 nan 0.000 0.492 172 G N 0.565 109.389 108.800 0.041 0.000 3.377 172 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.304 172 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.304 172 G C -0.412 174.493 174.900 0.009 0.000 1.366 172 G CA 0.921 46.005 45.100 -0.026 0.000 1.020 172 G HN 0.702 nan 8.290 nan 0.000 0.621 173 Y N -0.570 119.565 120.300 -0.275 0.000 2.693 173 Y HA 0.833 5.383 4.550 0.000 0.000 0.331 173 Y C -0.227 175.662 175.900 -0.018 0.000 1.092 173 Y CA -0.421 57.637 58.100 -0.070 0.000 1.131 173 Y CB 1.206 39.588 38.460 -0.131 0.000 1.318 173 Y HN 0.504 nan 8.280 nan 0.000 0.510 174 T N 1.707 116.392 114.554 0.219 0.000 2.879 174 T HA 0.202 4.552 4.350 -0.000 0.000 0.290 174 T C -1.954 172.924 174.700 0.297 0.000 0.993 174 T CA -0.410 61.760 62.100 0.116 0.000 0.975 174 T CB 0.530 69.452 68.868 0.090 0.000 0.981 174 T HN 0.593 nan 8.240 nan 0.000 0.439 175 Y N 4.056 124.456 120.300 0.167 0.000 2.556 175 Y HA 0.479 5.029 4.550 -0.000 0.000 0.352 175 Y C -0.476 175.504 175.900 0.134 0.000 1.006 175 Y CA -1.404 56.839 58.100 0.238 0.000 1.277 175 Y CB 0.129 38.720 38.460 0.218 0.000 1.136 175 Y HN 0.485 nan 8.280 nan 0.000 0.523 176 L N 7.518 128.773 121.223 0.053 0.000 2.283 176 L HA 0.308 4.648 4.340 -0.000 0.000 0.287 176 L C -1.046 175.891 176.870 0.111 0.000 1.073 176 L CA -0.478 54.411 54.840 0.082 0.000 0.822 176 L CB 0.378 42.442 42.059 0.009 0.000 1.186 176 L HN 0.615 nan 8.230 nan 0.000 0.436 177 L N 5.124 126.469 121.223 0.203 0.000 2.360 177 L HA 0.356 4.696 4.340 -0.000 0.000 0.276 177 L C 0.483 177.409 176.870 0.093 0.000 1.121 177 L CA 0.386 55.338 54.840 0.187 0.000 0.845 177 L CB 0.782 42.906 42.059 0.108 0.000 1.143 177 L HN 0.851 nan 8.230 nan 0.000 0.452 178 S N 3.911 119.680 115.700 0.115 0.000 2.593 178 S HA 0.256 4.725 4.470 -0.000 0.000 0.269 178 S C 0.857 175.490 174.600 0.055 0.000 1.334 178 S CA -0.251 58.013 58.200 0.108 0.000 1.015 178 S CB 0.620 63.938 63.200 0.197 0.000 0.912 178 S HN 0.682 nan 8.310 nan 0.000 0.541 179 R N 0.227 120.763 120.500 0.060 0.000 2.362 179 R HA 0.289 4.629 4.340 -0.000 0.000 0.204 179 R C 0.892 177.222 176.300 0.050 0.000 1.088 179 R CA 0.909 57.032 56.100 0.038 0.000 1.121 179 R CB -1.314 29.011 30.300 0.042 0.000 0.954 179 R HN 0.653 nan 8.270 nan 0.000 0.478 180 A N -0.780 122.095 122.820 0.091 0.000 2.382 180 A HA 0.508 4.828 4.320 -0.000 0.000 0.228 180 A C 0.814 178.419 177.584 0.035 0.000 1.217 180 A CA 0.207 52.357 52.037 0.187 0.000 0.923 180 A CB 0.347 19.572 19.000 0.375 0.000 0.979 180 A HN 0.466 nan 8.150 nan 0.000 0.515 190 A N 2.416 125.243 122.820 0.011 0.000 2.396 190 A HA 0.590 4.910 4.320 -0.000 0.000 0.279 190 A C 0.207 177.805 177.584 0.024 0.000 1.165 190 A CA -0.167 51.882 52.037 0.021 0.000 0.824 190 A CB -0.640 18.372 19.000 0.020 0.000 1.100 190 A HN 1.102 nan 8.150 nan 0.000 0.516 191 L N 3.877 125.124 121.223 0.039 0.000 2.417 191 L HA 0.361 4.700 4.340 -0.000 0.000 0.268 191 L C -1.794 175.111 176.870 0.058 0.000 1.158 191 L CA -1.917 52.945 54.840 0.036 0.000 0.819 191 L CB 0.104 42.204 42.059 0.068 0.000 1.112 191 L HN 0.476 nan 8.230 nan 0.000 0.458 192 P HA -0.019 nan 4.420 nan 0.000 0.264 192 P C 0.581 177.922 177.300 0.069 0.000 1.183 192 P CA -0.011 63.118 63.100 0.048 0.000 0.763 192 P CB 0.674 32.394 31.700 0.034 0.000 0.807 193 L N 1.898 123.151 121.223 0.049 0.000 2.757 193 L HA -0.151 4.189 4.340 -0.000 0.000 0.243 193 L C 1.901 178.785 176.870 0.023 0.000 1.182 193 L CA 0.907 55.769 54.840 0.037 0.000 0.851 193 L CB -1.248 40.828 42.059 0.029 0.000 0.989 193 L HN 0.461 nan 8.230 nan 0.000 0.457 194 N N -1.117 117.606 118.700 0.038 0.000 2.436 194 N HA -0.128 4.611 4.740 -0.000 0.000 0.178 194 N C 1.764 177.289 175.510 0.024 0.000 1.026 194 N CA 0.454 53.516 53.050 0.021 0.000 0.880 194 N CB -0.007 38.495 38.487 0.025 0.000 1.061 194 N HN 0.359 nan 8.380 nan 0.000 0.434 195 H N 2.481 121.535 119.070 -0.027 0.000 2.319 195 H HA -0.064 4.492 4.556 -0.000 0.000 0.297 195 H C 1.983 177.281 175.328 -0.050 0.000 1.097 195 H CA 1.450 57.476 56.048 -0.036 0.000 1.285 195 H CB -0.259 29.488 29.762 -0.024 0.000 1.368 195 H HN 0.006 nan 8.280 nan 0.000 0.495 196 L N 0.101 121.198 121.223 -0.210 0.000 1.970 196 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 196 L C 2.804 179.545 176.870 -0.215 0.000 1.071 196 L CA 1.518 56.209 54.840 -0.248 0.000 0.751 196 L CB -1.568 40.449 42.059 -0.072 0.000 0.889 196 L HN 0.303 nan 8.230 nan 0.000 0.432 197 V N 0.450 120.286 119.914 -0.131 0.000 2.317 197 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 197 V C 2.843 178.845 176.094 -0.155 0.000 1.065 197 V CA 1.829 64.059 62.300 -0.118 0.000 1.049 197 V CB -1.082 30.692 31.823 -0.081 0.000 0.651 197 V HN 0.518 nan 8.190 nan 0.000 0.450 198 A N -0.675 122.042 122.820 -0.172 0.000 1.841 198 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 198 A C 2.203 179.612 177.584 -0.292 0.000 1.195 198 A CA 1.581 53.508 52.037 -0.185 0.000 0.611 198 A CB -0.518 18.399 19.000 -0.138 0.000 0.835 198 A HN 0.356 nan 8.150 nan 0.000 0.443 199 K N -0.092 120.057 120.400 -0.418 0.000 2.362 199 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 199 K C 1.637 177.900 176.600 -0.562 0.000 1.045 199 K CA 0.867 56.806 56.287 -0.580 0.000 0.936 199 K CB -0.526 31.603 32.500 -0.619 0.000 0.747 199 K HN 0.620 nan 8.250 nan 0.000 0.467 200 L N -0.277 120.752 121.223 -0.323 0.000 2.200 200 L HA -0.032 4.308 4.340 -0.000 0.000 0.200 200 L C 2.096 178.861 176.870 -0.175 0.000 1.072 200 L CA 0.556 55.278 54.840 -0.196 0.000 0.787 200 L CB -0.361 41.629 42.059 -0.115 0.000 0.957 200 L HN 0.032 nan 8.230 nan 0.000 0.459 201 K N 0.427 120.725 120.400 -0.170 0.000 2.127 201 K HA -0.279 4.041 4.320 -0.000 0.000 0.208 201 K C 1.939 178.462 176.600 -0.128 0.000 1.047 201 K CA 1.835 58.047 56.287 -0.125 0.000 0.927 201 K CB -0.117 32.314 32.500 -0.115 0.000 0.716 201 K HN 0.324 nan 8.250 nan 0.000 0.450 202 E N 0.195 120.257 120.200 -0.231 0.000 2.015 202 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 202 E C 0.548 177.106 176.600 -0.070 0.000 0.991 202 E CA 0.958 57.218 56.400 -0.233 0.000 0.802 202 E CB 0.097 29.506 29.700 -0.485 0.000 0.759 202 E HN 0.285 nan 8.360 nan 0.000 0.447 203 Y N 1.263 121.531 120.300 -0.053 0.000 2.627 203 Y HA 0.212 4.762 4.550 -0.000 0.000 0.339 203 Y C -0.188 175.681 175.900 -0.052 0.000 1.137 203 Y CA -0.413 57.653 58.100 -0.056 0.000 1.361 203 Y CB -1.277 37.142 38.460 -0.069 0.000 1.180 203 Y HN 0.075 nan 8.280 nan 0.000 0.512 204 N N -0.434 118.305 118.700 0.065 0.000 2.701 204 N HA -0.218 4.522 4.740 -0.000 0.000 0.252 204 N C 0.058 175.586 175.510 0.030 0.000 1.002 204 N CA 0.778 53.847 53.050 0.032 0.000 0.758 204 N CB -0.853 37.654 38.487 0.034 0.000 0.937 204 N HN 0.462 nan 8.380 nan 0.000 0.538 205 A N -0.338 122.496 122.820 0.023 0.000 2.322 205 A HA 0.742 5.062 4.320 -0.000 0.000 0.269 205 A C 0.967 178.560 177.584 0.015 0.000 1.094 205 A CA -0.040 52.012 52.037 0.026 0.000 0.807 205 A CB 0.494 19.509 19.000 0.025 0.000 1.047 205 A HN 0.591 nan 8.150 nan 0.000 0.487 206 A N 2.418 125.260 122.820 0.037 0.000 2.547 206 A HA 0.444 4.764 4.320 -0.000 0.000 0.233 206 A C -2.266 175.319 177.584 0.002 0.000 1.067 206 A CA -0.654 51.412 52.037 0.047 0.000 0.763 206 A CB -0.863 18.175 19.000 0.063 0.000 1.007 206 A HN 0.610 nan 8.150 nan 0.000 0.506 207 P HA 0.096 nan 4.420 nan 0.000 0.261 207 P C -2.421 174.801 177.300 -0.130 0.000 1.183 207 P CA -0.295 62.633 63.100 -0.287 0.000 0.761 207 P CB 0.165 31.293 31.700 -0.953 0.000 0.785 208 P HA 0.176 nan 4.420 nan 0.000 0.287 208 P C -0.945 176.334 177.300 -0.034 0.000 1.281 208 P CA 0.138 63.227 63.100 -0.018 0.000 0.781 208 P CB 0.825 32.503 31.700 -0.037 0.000 0.903 209 L N 3.423 124.655 121.223 0.014 0.000 2.294 209 L HA 0.360 4.700 4.340 -0.000 0.000 0.283 209 L C 0.936 177.677 176.870 -0.216 0.000 1.015 209 L CA -0.582 54.206 54.840 -0.086 0.000 0.831 209 L CB 1.458 43.426 42.059 -0.150 0.000 1.217 209 L HN 0.372 nan 8.230 nan 0.000 0.420 210 Q N 2.453 122.156 119.800 -0.162 0.000 2.304 210 Q HA 0.505 4.845 4.340 -0.000 0.000 0.260 210 Q C -0.329 175.539 176.000 -0.220 0.000 0.965 210 Q CA -0.234 55.465 55.803 -0.173 0.000 0.898 210 Q CB 1.498 30.203 28.738 -0.055 0.000 1.196 210 Q HN 0.776 nan 8.270 nan 0.000 0.402 211 G N 2.361 110.986 108.800 -0.291 0.000 2.658 211 G HA2 0.662 4.622 3.960 -0.000 0.000 0.292 211 G HA3 0.662 4.622 3.960 -0.000 0.000 0.292 211 G C -1.435 173.626 174.900 0.267 0.000 1.320 211 G CA -0.661 44.384 45.100 -0.092 0.000 0.933 211 G HN 0.773 nan 8.290 nan 0.000 0.476 212 F N -0.517 119.489 119.950 0.094 0.000 2.161 212 F HA 0.145 4.672 4.527 0.000 0.000 0.526 212 F C 0.962 176.797 175.800 0.057 0.000 1.294 212 F CA 1.064 59.115 58.000 0.085 0.000 1.685 212 F CB -0.461 38.606 39.000 0.112 0.000 2.699 212 F HN 2.174 nan 8.300 nan 0.000 0.723 213 G N 5.079 113.607 108.800 -0.453 0.000 2.179 213 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 213 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 213 G C -0.091 174.782 174.900 -0.045 0.000 1.010 213 G CA 0.118 45.067 45.100 -0.253 0.000 0.736 213 G HN 1.107 nan 8.290 nan 0.000 0.513 214 I N 1.857 122.427 120.570 0.000 0.000 2.460 214 I HA 0.380 4.550 4.170 -0.000 0.000 0.277 214 I C 0.833 177.019 176.117 0.116 0.000 1.057 214 I CA 0.108 61.446 61.300 0.064 0.000 1.179 214 I CB 1.441 39.491 38.000 0.084 0.000 1.329 214 I HN 0.234 nan 8.210 nan 0.000 0.478 215 S N 3.519 119.287 115.700 0.113 0.000 2.751 215 S HA 0.736 5.206 4.470 -0.000 0.000 0.247 215 S C -0.112 174.606 174.600 0.197 0.000 1.103 215 S CA -0.520 57.803 58.200 0.205 0.000 1.090 215 S CB 0.700 63.978 63.200 0.130 0.000 0.928 215 S HN 0.511 nan 8.310 nan 0.000 0.502 216 A N 1.412 124.300 122.820 0.115 0.000 2.547 216 A HA 0.815 5.135 4.320 -0.000 0.000 0.297 216 A C -2.715 174.863 177.584 -0.010 0.000 1.056 216 A CA -1.650 50.418 52.037 0.052 0.000 0.688 216 A CB 0.935 19.961 19.000 0.043 0.000 1.282 216 A HN 0.115 nan 8.150 nan 0.000 0.400 217 P HA -0.142 nan 4.420 nan 0.000 0.218 217 P C 0.452 177.725 177.300 -0.045 0.000 1.148 217 P CA 1.717 64.759 63.100 -0.097 0.000 0.822 217 P CB 0.245 31.876 31.700 -0.114 0.000 0.784 218 D N -0.559 119.827 120.400 -0.022 0.000 2.156 218 D HA -0.221 4.419 4.640 -0.000 0.000 0.190 218 D C 2.095 178.397 176.300 0.003 0.000 0.998 218 D CA 1.437 55.433 54.000 -0.007 0.000 0.842 218 D CB -0.686 40.116 40.800 0.003 0.000 0.974 218 D HN 0.257 nan 8.370 nan 0.000 0.447 219 Q N -0.202 119.607 119.800 0.015 0.000 2.124 219 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 219 Q C 2.286 178.303 176.000 0.029 0.000 0.977 219 Q CA 0.817 56.636 55.803 0.028 0.000 0.850 219 Q CB 0.030 28.793 28.738 0.041 0.000 0.901 219 Q HN 0.188 nan 8.270 nan 0.000 0.429 220 V N 1.065 120.994 119.914 0.025 0.000 2.358 220 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 220 V C 2.271 178.372 176.094 0.012 0.000 1.047 220 V CA 1.405 63.724 62.300 0.031 0.000 1.035 220 V CB -0.507 31.326 31.823 0.017 0.000 0.658 220 V HN 0.247 nan 8.190 nan 0.000 0.452 221 K N 0.746 121.142 120.400 -0.007 0.000 2.063 221 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 221 K C 2.166 178.765 176.600 -0.001 0.000 1.048 221 K CA 1.956 58.237 56.287 -0.011 0.000 0.928 221 K CB -0.536 31.953 32.500 -0.018 0.000 0.713 221 K HN 0.450 nan 8.250 nan 0.000 0.442 222 A N 0.678 123.501 122.820 0.004 0.000 1.897 222 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 222 A C 2.381 179.970 177.584 0.009 0.000 1.181 222 A CA 1.856 53.897 52.037 0.007 0.000 0.620 222 A CB -0.745 18.262 19.000 0.012 0.000 0.821 222 A HN 0.358 nan 8.150 nan 0.000 0.443 223 A N 0.112 122.941 122.820 0.014 0.000 1.884 223 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 223 A C 1.978 179.563 177.584 0.002 0.000 1.197 223 A CA 2.132 54.177 52.037 0.013 0.000 0.637 223 A CB -0.708 18.304 19.000 0.021 0.000 0.827 223 A HN 0.422 nan 8.150 nan 0.000 0.450 224 I N 0.511 121.084 120.570 0.004 0.000 2.286 224 I HA -0.194 3.975 4.170 -0.000 0.000 0.248 224 I C 1.822 177.934 176.117 -0.008 0.000 1.115 224 I CA 1.524 62.822 61.300 -0.002 0.000 1.392 224 I CB -0.559 37.444 38.000 0.005 0.000 1.065 224 I HN 0.299 nan 8.210 nan 0.000 0.418 225 D N 0.596 120.993 120.400 -0.005 0.000 2.144 225 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 225 D C 2.190 178.485 176.300 -0.008 0.000 0.984 225 D CA 1.527 55.523 54.000 -0.006 0.000 0.834 225 D CB -0.187 40.611 40.800 -0.003 0.000 0.955 225 D HN 0.363 nan 8.370 nan 0.000 0.465 226 A N -0.083 122.733 122.820 -0.006 0.000 2.225 226 A HA 0.188 4.508 4.320 -0.000 0.000 0.215 226 A C 1.853 179.426 177.584 -0.019 0.000 1.164 226 A CA 1.691 53.723 52.037 -0.007 0.000 0.710 226 A CB -0.313 18.687 19.000 -0.001 0.000 0.780 226 A HN 0.339 nan 8.150 nan 0.000 0.473 227 G N -2.810 105.975 108.800 -0.025 0.000 2.179 227 G HA2 0.155 4.115 3.960 -0.000 0.000 0.220 227 G HA3 0.155 4.115 3.960 -0.000 0.000 0.220 227 G C 0.418 175.284 174.900 -0.056 0.000 0.990 227 G CA 0.243 45.319 45.100 -0.040 0.000 0.646 227 G HN 1.547 nan 8.290 nan 0.000 0.517 228 A N 0.183 122.975 122.820 -0.047 0.000 2.366 228 A HA 0.792 5.112 4.320 -0.000 0.000 0.249 228 A C 1.584 179.123 177.584 -0.075 0.000 1.084 228 A CA 1.015 53.016 52.037 -0.061 0.000 0.794 228 A CB 0.662 19.637 19.000 -0.041 0.000 1.034 228 A HN 1.725 nan 8.150 nan 0.000 0.491 229 A N 0.524 123.272 122.820 -0.120 0.000 2.251 229 A HA 0.527 4.847 4.320 -0.000 0.000 0.209 229 A C 1.001 178.565 177.584 -0.032 0.000 1.187 229 A CA 1.028 52.968 52.037 -0.161 0.000 0.823 229 A CB -0.616 18.112 19.000 -0.454 0.000 0.846 229 A HN 2.351 nan 8.150 nan 0.000 0.486 230 G N -2.655 106.141 108.800 -0.006 0.000 2.340 230 G HA2 0.600 4.560 3.960 -0.000 0.000 0.298 230 G HA3 0.600 4.560 3.960 -0.000 0.000 0.298 230 G C -1.004 173.902 174.900 0.010 0.000 1.498 230 G CA -0.057 45.070 45.100 0.045 0.000 0.847 230 G HN 1.022 nan 8.290 nan 0.000 0.594 231 A N -0.259 122.588 122.820 0.045 0.000 2.354 231 A HA 0.953 5.273 4.320 -0.000 0.000 0.321 231 A C -0.546 177.030 177.584 -0.014 0.000 1.125 231 A CA -0.785 51.272 52.037 0.033 0.000 0.799 231 A CB 1.181 20.247 19.000 0.110 0.000 1.293 231 A HN 0.996 nan 8.150 nan 0.000 0.452 232 I N 0.496 121.049 120.570 -0.028 0.000 2.582 232 I HA 0.540 4.710 4.170 -0.000 0.000 0.292 232 I C -0.134 176.019 176.117 0.060 0.000 1.066 232 I CA -0.401 60.870 61.300 -0.048 0.000 1.053 232 I CB 2.210 40.172 38.000 -0.063 0.000 1.241 232 I HN 0.545 nan 8.210 nan 0.000 0.421 233 S N 2.483 118.246 115.700 0.104 0.000 2.549 233 S HA 0.825 5.295 4.470 -0.000 0.000 0.280 233 S C 0.118 174.826 174.600 0.180 0.000 1.109 233 S CA 0.024 58.337 58.200 0.188 0.000 0.905 233 S CB 1.947 65.395 63.200 0.413 0.000 1.081 233 S HN 0.909 nan 8.310 nan 0.000 0.477 234 G N 1.157 110.022 108.800 0.109 0.000 2.310 234 G HA2 0.059 4.019 3.960 -0.000 0.000 0.185 234 G HA3 0.059 4.019 3.960 -0.000 0.000 0.185 234 G C 1.303 176.244 174.900 0.067 0.000 1.460 234 G CA 0.802 46.002 45.100 0.167 0.000 0.660 234 G HN 0.723 nan 8.290 nan 0.000 1.081 235 S N 1.448 117.135 115.700 -0.021 0.000 2.351 235 S HA -0.049 4.421 4.470 -0.000 0.000 0.220 235 S C 2.756 177.308 174.600 -0.079 0.000 1.035 235 S CA 2.387 60.557 58.200 -0.051 0.000 1.031 235 S CB -0.608 62.541 63.200 -0.084 0.000 0.928 235 S HN 0.831 nan 8.310 nan 0.000 0.433 236 A N 2.191 124.938 122.820 -0.122 0.000 1.892 236 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 236 A C 2.197 179.543 177.584 -0.397 0.000 1.188 236 A CA 1.857 53.725 52.037 -0.280 0.000 0.631 236 A CB -0.958 17.798 19.000 -0.407 0.000 0.822 236 A HN 0.623 nan 8.150 nan 0.000 0.447 237 I N -0.117 120.241 120.570 -0.354 0.000 2.264 237 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 237 I C 2.445 178.496 176.117 -0.110 0.000 1.111 237 I CA 1.322 62.479 61.300 -0.237 0.000 1.382 237 I CB -1.335 36.640 38.000 -0.042 0.000 1.060 237 I HN 0.175 nan 8.210 nan 0.000 0.418 238 V N 0.748 120.627 119.914 -0.059 0.000 2.255 238 V HA -0.196 3.924 4.120 -0.000 0.000 0.243 238 V C 2.573 178.643 176.094 -0.039 0.000 1.038 238 V CA 1.371 63.659 62.300 -0.020 0.000 1.008 238 V CB -0.662 31.168 31.823 0.013 0.000 0.645 238 V HN 0.272 nan 8.190 nan 0.000 0.449 239 K N 0.121 120.484 120.400 -0.062 0.000 2.059 239 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 239 K C 2.053 178.624 176.600 -0.048 0.000 1.050 239 K CA 1.858 58.111 56.287 -0.057 0.000 0.927 239 K CB -0.751 31.708 32.500 -0.069 0.000 0.714 239 K HN 0.423 nan 8.250 nan 0.000 0.447 240 I N 0.794 121.327 120.570 -0.060 0.000 2.208 240 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 240 I C 2.314 178.482 176.117 0.084 0.000 1.097 240 I CA 1.111 62.426 61.300 0.025 0.000 1.363 240 I CB -0.243 37.743 38.000 -0.023 0.000 1.051 240 I HN 0.088 nan 8.210 nan 0.000 0.413 241 I N 0.329 120.914 120.570 0.025 0.000 2.361 241 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 241 I C 2.513 178.648 176.117 0.031 0.000 1.133 241 I CA 1.310 62.632 61.300 0.037 0.000 1.413 241 I CB -0.364 37.641 38.000 0.009 0.000 1.073 241 I HN 0.321 nan 8.210 nan 0.000 0.424 242 E N 0.846 121.045 120.200 -0.000 0.000 2.015 242 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 242 E C 2.159 178.725 176.600 -0.056 0.000 0.991 242 E CA 1.139 57.526 56.400 -0.021 0.000 0.802 242 E CB 0.023 29.706 29.700 -0.029 0.000 0.759 242 E HN 0.508 nan 8.360 nan 0.000 0.447 243 Q N -0.796 118.936 119.800 -0.114 0.000 2.364 243 Q HA -0.128 4.212 4.340 -0.000 0.000 0.209 243 Q C 0.740 176.484 176.000 -0.427 0.000 0.977 243 Q CA 0.786 56.426 55.803 -0.273 0.000 0.885 243 Q CB 0.094 28.613 28.738 -0.365 0.000 0.941 243 Q HN 0.420 nan 8.270 nan 0.000 0.464 244 H N -0.847 118.216 119.070 -0.012 0.000 2.567 244 H HA 0.186 4.742 4.556 -0.000 0.000 0.267 244 H C 0.755 176.079 175.328 -0.008 0.000 1.148 244 H CA -0.186 55.857 56.048 -0.008 0.000 1.031 244 H CB 0.383 30.141 29.762 -0.007 0.000 1.691 244 H HN 0.170 nan 8.280 nan 0.000 0.588 245 I N 0.721 121.324 120.570 0.056 0.000 3.528 245 I HA -0.124 4.046 4.170 -0.000 0.000 0.298 245 I C 0.419 176.554 176.117 0.031 0.000 1.281 245 I CA 0.569 61.891 61.300 0.037 0.000 1.269 245 I CB 0.046 38.054 38.000 0.013 0.000 1.013 245 I HN 0.161 nan 8.210 nan 0.000 0.512 246 N N 0.382 119.108 118.700 0.043 0.000 2.211 246 N HA 0.090 4.830 4.740 -0.000 0.000 0.216 246 N C -0.306 175.232 175.510 0.046 0.000 1.240 246 N CA 0.165 53.235 53.050 0.033 0.000 0.895 246 N CB 0.655 39.154 38.487 0.021 0.000 1.102 246 N HN 0.303 nan 8.380 nan 0.000 0.498 247 E N 0.882 121.129 120.200 0.079 0.000 2.751 247 E HA 0.258 4.608 4.350 -0.000 0.000 0.219 247 E C -1.962 174.666 176.600 0.046 0.000 1.060 247 E CA -1.675 54.769 56.400 0.073 0.000 0.893 247 E CB 1.633 31.408 29.700 0.125 0.000 1.300 247 E HN 0.025 nan 8.360 nan 0.000 0.433 248 P HA -0.283 nan 4.420 nan 0.000 0.216 248 P C 1.174 178.471 177.300 -0.006 0.000 1.154 248 P CA 1.267 64.374 63.100 0.011 0.000 0.865 248 P CB 0.393 32.098 31.700 0.008 0.000 0.789 249 E N -0.418 119.776 120.200 -0.010 0.000 2.112 249 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 249 E C 1.729 178.297 176.600 -0.053 0.000 0.979 249 E CA 0.807 57.193 56.400 -0.023 0.000 0.814 249 E CB -0.070 29.621 29.700 -0.014 0.000 0.762 249 E HN 0.137 nan 8.360 nan 0.000 0.460 250 K N 0.395 120.756 120.400 -0.066 0.000 2.103 250 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 250 K C 2.268 178.662 176.600 -0.345 0.000 1.052 250 K CA 1.215 57.404 56.287 -0.163 0.000 0.945 250 K CB -0.189 32.256 32.500 -0.091 0.000 0.722 250 K HN 0.222 nan 8.250 nan 0.000 0.443 251 M N 1.257 120.724 119.600 -0.222 0.000 2.106 251 M HA -0.223 4.257 4.480 -0.000 0.000 0.259 251 M C 1.784 178.005 176.300 -0.132 0.000 1.068 251 M CA 1.663 56.863 55.300 -0.167 0.000 1.100 251 M CB -0.078 32.532 32.600 0.017 0.000 1.351 251 M HN 0.131 nan 8.290 nan 0.000 0.404 252 L N -0.145 121.027 121.223 -0.087 0.000 2.093 252 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 252 L C 2.807 179.648 176.870 -0.048 0.000 1.085 252 L CA 1.033 55.846 54.840 -0.045 0.000 0.755 252 L CB -1.040 41.004 42.059 -0.026 0.000 0.904 252 L HN 0.413 nan 8.230 nan 0.000 0.435 253 A N 0.328 123.096 122.820 -0.086 0.000 1.877 253 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 253 A C 2.562 180.111 177.584 -0.058 0.000 1.186 253 A CA 1.790 53.786 52.037 -0.069 0.000 0.620 253 A CB -0.725 18.224 19.000 -0.085 0.000 0.822 253 A HN 0.391 nan 8.150 nan 0.000 0.443 254 A N -0.333 122.410 122.820 -0.128 0.000 1.908 254 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 254 A C 2.184 179.803 177.584 0.058 0.000 1.181 254 A CA 1.629 53.635 52.037 -0.051 0.000 0.627 254 A CB -0.608 18.324 19.000 -0.112 0.000 0.818 254 A HN 0.488 nan 8.150 nan 0.000 0.445 255 L N -1.166 120.084 121.223 0.045 0.000 2.109 255 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 255 L C 2.533 179.498 176.870 0.158 0.000 1.086 255 L CA 1.556 56.476 54.840 0.132 0.000 0.760 255 L CB -0.389 41.718 42.059 0.080 0.000 0.910 255 L HN 0.321 nan 8.230 nan 0.000 0.437 256 K N -0.398 120.046 120.400 0.073 0.000 2.097 256 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 256 K C 1.962 178.586 176.600 0.040 0.000 1.049 256 K CA 0.992 57.308 56.287 0.049 0.000 0.933 256 K CB -0.109 32.401 32.500 0.017 0.000 0.717 256 K HN 0.084 nan 8.250 nan 0.000 0.442 257 V N 0.639 120.584 119.914 0.051 0.000 2.719 257 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 257 V C 1.745 177.873 176.094 0.058 0.000 1.065 257 V CA 1.169 63.491 62.300 0.038 0.000 1.086 257 V CB -0.405 31.443 31.823 0.042 0.000 0.700 257 V HN 0.228 nan 8.190 nan 0.000 0.467 258 F N 0.679 120.615 119.950 -0.024 0.000 2.113 258 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 258 F C 2.050 177.796 175.800 -0.091 0.000 1.103 258 F CA 1.633 59.615 58.000 -0.030 0.000 1.248 258 F CB -0.413 38.597 39.000 0.017 0.000 0.999 258 F HN -0.049 nan 8.300 nan 0.000 0.475 259 V N 1.210 120.971 119.914 -0.254 0.000 2.231 259 V HA -0.377 3.743 4.120 -0.000 0.000 0.239 259 V C 2.321 178.109 176.094 -0.511 0.000 1.035 259 V CA 2.358 64.388 62.300 -0.451 0.000 0.989 259 V CB -1.228 30.570 31.823 -0.043 0.000 0.636 259 V HN 0.406 nan 8.190 nan 0.000 0.457 260 Q N 0.183 119.827 119.800 -0.259 0.000 2.195 260 Q HA -0.307 4.033 4.340 -0.000 0.000 0.220 260 Q C 0.099 175.936 176.000 -0.272 0.000 1.070 260 Q CA 2.874 58.552 55.803 -0.208 0.000 0.945 260 Q CB -2.277 26.387 28.738 -0.123 0.000 1.085 260 Q HN 0.606 nan 8.270 nan 0.000 0.452 261 P HA -0.202 nan 4.420 nan 0.000 0.211 261 P C 1.431 178.503 177.300 -0.381 0.000 1.179 261 P CA 1.572 64.508 63.100 -0.273 0.000 0.910 261 P CB -0.263 31.296 31.700 -0.235 0.000 0.785 262 M N -0.162 119.070 119.600 -0.614 0.000 2.113 262 M HA -0.219 4.261 4.480 -0.000 0.000 0.255 262 M C 2.210 178.090 176.300 -0.700 0.000 1.073 262 M CA 2.025 56.862 55.300 -0.771 0.000 1.091 262 M CB -1.842 29.925 32.600 -1.389 0.000 1.309 262 M HN -0.033 nan 8.290 nan 0.000 0.407 263 K N 0.457 120.376 120.400 -0.802 0.000 2.103 263 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 263 K C 1.811 178.295 176.600 -0.193 0.000 1.048 263 K CA 1.863 57.914 56.287 -0.394 0.000 0.930 263 K CB -0.660 31.696 32.500 -0.240 0.000 0.716 263 K HN 0.290 nan 8.250 nan 0.000 0.444 264 A N 0.330 123.027 122.820 -0.204 0.000 2.015 264 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 264 A C 2.198 179.720 177.584 -0.102 0.000 1.163 264 A CA 1.551 53.514 52.037 -0.124 0.000 0.646 264 A CB -0.780 18.148 19.000 -0.120 0.000 0.806 264 A HN 0.397 nan 8.150 nan 0.000 0.448 265 A N -0.193 122.546 122.820 -0.134 0.000 2.248 265 A HA 0.046 4.366 4.320 -0.000 0.000 0.210 265 A C 1.903 179.457 177.584 -0.050 0.000 1.174 265 A CA 1.769 53.751 52.037 -0.092 0.000 0.750 265 A CB -0.939 17.995 19.000 -0.111 0.000 0.780 265 A HN 0.763 nan 8.150 nan 0.000 0.478 266 T N -3.145 111.386 114.554 -0.039 0.000 3.176 266 T HA 0.396 4.746 4.350 -0.000 0.000 0.263 266 T C 0.459 175.160 174.700 0.002 0.000 1.021 266 T CA -0.516 61.584 62.100 -0.000 0.000 0.905 266 T CB -0.151 68.740 68.868 0.039 0.000 1.057 266 T HN 0.391 nan 8.240 nan 0.000 0.558 267 R N 1.481 121.974 120.500 -0.012 0.000 2.787 267 R HA 0.635 4.975 4.340 -0.000 0.000 0.271 267 R C 0.262 176.558 176.300 -0.008 0.000 0.993 267 R CA -0.002 56.094 56.100 -0.007 0.000 0.993 267 R CB 1.550 31.843 30.300 -0.013 0.000 1.155 267 R HN 0.514 nan 8.270 nan 0.000 0.486 268 S N 0.000 115.698 115.700 -0.003 0.000 2.498 268 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 268 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 268 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 268 S HN 0.000 nan 8.310 nan 0.000 0.517