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 3ab2_1_K DATA FIRST_RESID 2 DATA SEQUENCE ALVVQKYGGS SLESAERIRN VAERIVATKK AGNDVVVVCS AMGDTTDELL DATA SEQUENCE ELAAAVNPVP PAREMDMLLT AGERISNALV AMAIESLGAE AQSFTGSQAG DATA SEQUENCE VLTXXXXXXX XXXXVTPGRV REALDEGKIC IVAGFXXXXX XXXXXXXXXR DATA SEQUENCE GGSDTTAVAL AAALNADVCE IYSDVDGVYT ADPRIVPNAQ KLEKLSFEEM DATA SEQUENCE LELAAVGSKI LVLRSVEYAR AFNVPLRVRS SYSXDPGTLI AGSMEDIPVE DATA SEQUENCE EAVLTGVATD KSEAKVTVLG ISDKPGEAAK VFRALADAEI NIDMVLQNVS DATA SEQUENCE SVEDGTTDIT FTCPRSDGRR AMEILKKLQV QGNWTNVLYD DQVGKVSLVG DATA SEQUENCE AGMKSHPGVT AEFMEALRDV NVNIELISTS EIRISVLIRE DDLDAAARAL DATA SEQUENCE HEQFQLGG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.597 177.584 0.021 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.013 19.000 0.021 0.000 0.831 3 L N 1.088 122.324 121.223 0.021 0.000 2.333 3 L HA 0.757 5.097 4.340 0.000 0.000 0.280 3 L C -1.501 175.383 176.870 0.025 0.000 1.004 3 L CA -0.850 54.003 54.840 0.021 0.000 0.820 3 L CB 1.623 43.691 42.059 0.015 0.000 1.247 3 L HN 0.580 nan 8.230 nan 0.000 0.416 4 V N 5.575 125.507 119.914 0.030 0.000 2.444 4 V HA 0.400 4.520 4.120 0.000 0.000 0.294 4 V C -0.168 175.949 176.094 0.038 0.000 1.022 4 V CA -0.624 61.698 62.300 0.037 0.000 0.850 4 V CB 1.969 33.822 31.823 0.050 0.000 0.992 4 V HN 0.452 nan 8.190 nan 0.000 0.426 5 V N 5.416 125.346 119.914 0.027 0.000 2.481 5 V HA 0.461 4.581 4.120 0.000 0.000 0.286 5 V C -0.149 175.960 176.094 0.025 0.000 1.042 5 V CA -0.446 61.867 62.300 0.022 0.000 0.928 5 V CB 1.561 33.383 31.823 -0.003 0.000 0.986 5 V HN 0.930 nan 8.190 nan 0.000 0.462 6 Q N 3.667 123.490 119.800 0.039 0.000 2.337 6 Q HA 0.487 4.827 4.340 0.000 0.000 0.270 6 Q C -0.849 175.110 176.000 -0.068 0.000 1.043 6 Q CA -0.784 55.015 55.803 -0.006 0.000 0.794 6 Q CB 2.810 31.581 28.738 0.056 0.000 1.281 6 Q HN 0.448 nan 8.270 nan 0.000 0.446 7 K N 2.984 123.291 120.400 -0.154 0.000 2.358 7 K HA 0.339 4.659 4.320 0.000 0.000 0.260 7 K C -1.788 174.705 176.600 -0.178 0.000 0.956 7 K CA -0.487 55.746 56.287 -0.091 0.000 0.834 7 K CB 0.815 33.289 32.500 -0.043 0.000 1.102 7 K HN 0.568 nan 8.250 nan 0.000 0.431 8 Y N 0.710 121.066 120.300 0.094 0.000 2.352 8 Y HA 0.424 4.974 4.550 0.000 0.000 0.339 8 Y C 1.046 176.979 175.900 0.055 0.000 0.992 8 Y CA -0.517 57.631 58.100 0.080 0.000 1.100 8 Y CB 1.975 40.429 38.460 -0.010 0.000 1.192 8 Y HN 0.683 nan 8.280 nan 0.000 0.458 9 G N 0.565 109.482 108.800 0.196 0.000 2.502 9 G HA2 0.387 4.347 3.960 0.000 0.000 0.305 9 G HA3 0.387 4.347 3.960 0.000 0.000 0.305 9 G C 1.011 175.984 174.900 0.122 0.000 1.190 9 G CA -0.326 44.852 45.100 0.131 0.000 0.933 9 G HN 0.862 nan 8.290 nan 0.000 0.503 10 G N 0.083 108.938 108.800 0.092 0.000 2.505 10 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 10 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 10 G C 2.154 177.112 174.900 0.097 0.000 1.145 10 G CA 2.119 47.266 45.100 0.078 0.000 0.761 10 G HN 0.932 nan 8.290 nan 0.000 0.571 11 S N 0.880 116.655 115.700 0.125 0.000 2.372 11 S HA -0.183 4.287 4.470 0.000 0.000 0.227 11 S C 2.396 177.122 174.600 0.211 0.000 1.044 11 S CA 1.894 60.205 58.200 0.185 0.000 1.050 11 S CB -0.670 62.660 63.200 0.218 0.000 0.901 11 S HN 0.284 nan 8.310 nan 0.000 0.447 12 S N 1.524 117.309 115.700 0.142 0.000 2.453 12 S HA 0.236 4.706 4.470 0.000 0.000 0.231 12 S C 1.122 175.697 174.600 -0.042 0.000 1.005 12 S CA 0.696 58.903 58.200 0.011 0.000 0.949 12 S CB -0.310 62.971 63.200 0.134 0.000 0.774 12 S HN 0.450 nan 8.310 nan 0.000 0.510 13 L N 0.894 122.126 121.223 0.015 0.000 3.141 13 L HA 0.344 4.685 4.340 0.000 0.000 0.267 13 L C 1.416 178.294 176.870 0.012 0.000 1.281 13 L CA -0.041 54.788 54.840 -0.019 0.000 1.037 13 L CB 0.330 42.380 42.059 -0.015 0.000 1.407 13 L HN 0.058 nan 8.230 nan 0.000 0.566 14 E N 1.241 121.469 120.200 0.047 0.000 2.347 14 E HA -0.045 4.305 4.350 0.000 0.000 0.196 14 E C 0.601 177.224 176.600 0.038 0.000 1.008 14 E CA 0.505 56.939 56.400 0.056 0.000 0.852 14 E CB 0.424 30.179 29.700 0.093 0.000 0.783 14 E HN 0.441 nan 8.360 nan 0.000 0.505 15 S N -2.718 112.998 115.700 0.027 0.000 2.596 15 S HA 0.688 5.158 4.470 0.000 0.000 0.270 15 S C 0.913 175.510 174.600 -0.005 0.000 1.155 15 S CA -0.515 57.694 58.200 0.015 0.000 0.827 15 S CB 0.880 64.097 63.200 0.029 0.000 1.130 15 S HN 0.039 nan 8.310 nan 0.000 0.467 16 A N 1.074 123.889 122.820 -0.008 0.000 1.892 16 A HA -0.159 4.161 4.320 0.000 0.000 0.218 16 A C 1.987 179.556 177.584 -0.025 0.000 1.188 16 A CA 2.302 54.327 52.037 -0.020 0.000 0.631 16 A CB -1.482 17.509 19.000 -0.015 0.000 0.822 16 A HN 1.016 nan 8.150 nan 0.000 0.447 17 E N -0.562 119.632 120.200 -0.011 0.000 2.038 17 E HA -0.255 4.096 4.350 0.000 0.000 0.195 17 E C 2.276 178.861 176.600 -0.024 0.000 1.000 17 E CA 1.554 57.949 56.400 -0.009 0.000 0.803 17 E CB -0.106 29.602 29.700 0.013 0.000 0.750 17 E HN 0.612 nan 8.360 nan 0.000 0.448 18 R N 0.075 120.566 120.500 -0.016 0.000 2.096 18 R HA -0.083 4.257 4.340 0.000 0.000 0.235 18 R C 2.458 178.680 176.300 -0.129 0.000 1.127 18 R CA 1.239 57.302 56.100 -0.061 0.000 0.968 18 R CB -0.184 30.107 30.300 -0.016 0.000 0.861 18 R HN 0.304 nan 8.270 nan 0.000 0.440 19 I N 0.778 121.285 120.570 -0.104 0.000 2.179 19 I HA -0.274 3.896 4.170 0.000 0.000 0.242 19 I C 2.253 178.279 176.117 -0.151 0.000 1.088 19 I CA 1.583 62.800 61.300 -0.137 0.000 1.357 19 I CB -0.684 37.261 38.000 -0.093 0.000 1.051 19 I HN 0.224 nan 8.210 nan 0.000 0.409 20 R N 0.519 120.955 120.500 -0.106 0.000 2.081 20 R HA -0.204 4.137 4.340 0.000 0.000 0.235 20 R C 2.081 178.313 176.300 -0.114 0.000 1.131 20 R CA 1.839 57.881 56.100 -0.096 0.000 0.960 20 R CB -0.508 29.755 30.300 -0.062 0.000 0.856 20 R HN 0.426 nan 8.270 nan 0.000 0.436 21 N N 0.200 118.830 118.700 -0.116 0.000 2.069 21 N HA -0.156 4.584 4.740 0.000 0.000 0.191 21 N C 1.637 177.035 175.510 -0.187 0.000 1.031 21 N CA 1.241 54.218 53.050 -0.123 0.000 0.852 21 N CB 0.072 38.494 38.487 -0.108 0.000 1.018 21 N HN -0.066 nan 8.380 nan 0.000 0.423 22 V N 0.618 120.366 119.914 -0.277 0.000 2.490 22 V HA -0.188 3.932 4.120 0.000 0.000 0.250 22 V C 2.275 178.134 176.094 -0.393 0.000 1.061 22 V CA 1.752 63.782 62.300 -0.450 0.000 1.064 22 V CB -1.005 30.408 31.823 -0.683 0.000 0.670 22 V HN 0.490 nan 8.190 nan 0.000 0.461 23 A N 1.204 123.863 122.820 -0.268 0.000 1.873 23 A HA -0.221 4.099 4.320 0.000 0.000 0.215 23 A C 2.179 179.685 177.584 -0.131 0.000 1.186 23 A CA 1.892 53.815 52.037 -0.190 0.000 0.616 23 A CB -0.438 18.479 19.000 -0.138 0.000 0.823 23 A HN 0.713 nan 8.150 nan 0.000 0.442 24 E N 0.114 120.249 120.200 -0.109 0.000 2.152 24 E HA -0.154 4.196 4.350 0.000 0.000 0.192 24 E C 1.972 178.533 176.600 -0.064 0.000 0.983 24 E CA 1.310 57.668 56.400 -0.071 0.000 0.818 24 E CB -0.439 29.229 29.700 -0.054 0.000 0.758 24 E HN 0.566 nan 8.360 nan 0.000 0.467 25 R N 0.384 120.827 120.500 -0.095 0.000 2.081 25 R HA -0.061 4.279 4.340 0.000 0.000 0.235 25 R C 2.255 178.530 176.300 -0.042 0.000 1.131 25 R CA 1.752 57.808 56.100 -0.073 0.000 0.960 25 R CB -0.335 29.887 30.300 -0.129 0.000 0.856 25 R HN 0.323 nan 8.270 nan 0.000 0.436 26 I N 0.035 120.562 120.570 -0.073 0.000 2.179 26 I HA -0.266 3.904 4.170 0.000 0.000 0.242 26 I C 2.232 178.346 176.117 -0.004 0.000 1.088 26 I CA 1.034 62.324 61.300 -0.017 0.000 1.357 26 I CB -0.125 37.844 38.000 -0.052 0.000 1.051 26 I HN 0.025 nan 8.210 nan 0.000 0.409 27 V N 0.863 120.763 119.914 -0.025 0.000 2.358 27 V HA -0.253 3.867 4.120 0.000 0.000 0.246 27 V C 2.674 178.767 176.094 -0.001 0.000 1.047 27 V CA 1.860 64.153 62.300 -0.012 0.000 1.035 27 V CB -0.953 30.857 31.823 -0.022 0.000 0.658 27 V HN 0.489 nan 8.190 nan 0.000 0.452 28 A N -0.299 122.519 122.820 -0.003 0.000 1.972 28 A HA -0.221 4.099 4.320 0.000 0.000 0.219 28 A C 2.384 179.981 177.584 0.021 0.000 1.169 28 A CA 2.436 54.477 52.037 0.008 0.000 0.635 28 A CB -0.866 18.138 19.000 0.007 0.000 0.810 28 A HN 0.503 nan 8.150 nan 0.000 0.446 29 T N -0.436 114.136 114.554 0.030 0.000 2.777 29 T HA -0.128 4.222 4.350 0.000 0.000 0.266 29 T C 1.972 176.694 174.700 0.037 0.000 1.040 29 T CA 1.697 63.825 62.100 0.046 0.000 1.141 29 T CB -0.152 68.757 68.868 0.069 0.000 0.868 29 T HN 0.669 nan 8.240 nan 0.000 0.444 30 K N 1.260 121.678 120.400 0.030 0.000 2.026 30 K HA -0.093 4.227 4.320 0.000 0.000 0.208 30 K C 2.203 178.815 176.600 0.020 0.000 1.048 30 K CA 1.348 57.650 56.287 0.025 0.000 0.929 30 K CB -0.059 32.453 32.500 0.021 0.000 0.713 30 K HN 0.149 nan 8.250 nan 0.000 0.439 31 K N -0.043 120.367 120.400 0.017 0.000 2.160 31 K HA -0.142 4.178 4.320 0.000 0.000 0.206 31 K C 1.826 178.436 176.600 0.016 0.000 1.047 31 K CA 1.259 57.554 56.287 0.014 0.000 0.930 31 K CB -0.173 32.333 32.500 0.011 0.000 0.720 31 K HN 0.283 nan 8.250 nan 0.000 0.450 32 A N 0.343 123.175 122.820 0.020 0.000 2.239 32 A HA 0.122 4.442 4.320 0.000 0.000 0.209 32 A C 1.155 178.751 177.584 0.020 0.000 1.171 32 A CA 0.923 52.972 52.037 0.021 0.000 0.768 32 A CB -0.358 18.657 19.000 0.026 0.000 0.790 32 A HN 0.432 nan 8.150 nan 0.000 0.478 33 G N -0.852 107.959 108.800 0.019 0.000 2.167 33 G HA2 -0.190 3.770 3.960 0.000 0.000 0.194 33 G HA3 -0.190 3.770 3.960 0.000 0.000 0.194 33 G C -0.435 174.477 174.900 0.020 0.000 1.027 33 G CA -0.030 45.081 45.100 0.018 0.000 0.717 33 G HN 0.632 nan 8.290 nan 0.000 0.501 34 N N 0.514 119.228 118.700 0.023 0.000 2.319 34 N HA 0.535 5.275 4.740 0.000 0.000 0.305 34 N C -1.262 174.264 175.510 0.026 0.000 1.103 34 N CA -0.987 52.079 53.050 0.026 0.000 0.815 34 N CB 1.360 39.867 38.487 0.033 0.000 1.288 34 N HN 0.030 nan 8.380 nan 0.000 0.493 35 D N 0.988 121.403 120.400 0.025 0.000 2.308 35 D HA 0.224 4.864 4.640 0.000 0.000 0.251 35 D C -0.622 175.697 176.300 0.031 0.000 1.127 35 D CA 0.008 54.023 54.000 0.026 0.000 0.876 35 D CB 1.411 42.223 40.800 0.020 0.000 1.176 35 D HN 0.038 nan 8.370 nan 0.000 0.446 36 V N 2.722 122.659 119.914 0.037 0.000 2.487 36 V HA 0.322 4.442 4.120 0.000 0.000 0.298 36 V C 0.055 176.181 176.094 0.052 0.000 1.028 36 V CA -0.821 61.508 62.300 0.048 0.000 0.860 36 V CB 2.043 33.898 31.823 0.054 0.000 0.991 36 V HN 0.238 nan 8.190 nan 0.000 0.427 37 V N 5.590 125.534 119.914 0.051 0.000 2.409 37 V HA 0.516 4.636 4.120 0.000 0.000 0.291 37 V C -0.191 175.948 176.094 0.076 0.000 1.020 37 V CA -0.613 61.718 62.300 0.053 0.000 0.848 37 V CB 1.907 33.740 31.823 0.016 0.000 0.990 37 V HN 0.599 nan 8.190 nan 0.000 0.430 38 V N 5.545 125.519 119.914 0.100 0.000 2.483 38 V HA 0.570 4.690 4.120 0.000 0.000 0.295 38 V C -0.213 175.952 176.094 0.118 0.000 1.035 38 V CA -0.524 61.861 62.300 0.142 0.000 0.896 38 V CB 2.063 33.980 31.823 0.157 0.000 0.986 38 V HN 0.622 nan 8.190 nan 0.000 0.447 39 V N 3.280 123.268 119.914 0.123 0.000 2.540 39 V HA 0.478 4.598 4.120 0.000 0.000 0.302 39 V C -0.392 175.778 176.094 0.126 0.000 1.035 39 V CA -0.464 61.891 62.300 0.091 0.000 0.873 39 V CB 1.836 33.683 31.823 0.041 0.000 0.992 39 V HN 0.990 nan 8.190 nan 0.000 0.428 40 C N 2.934 122.292 119.300 0.097 0.000 2.379 40 C HA 0.671 5.131 4.460 0.000 0.000 0.323 40 C C 0.847 175.878 174.990 0.068 0.000 1.262 40 C CA -0.580 58.497 59.018 0.099 0.000 1.581 40 C CB 1.222 29.001 27.740 0.065 0.000 2.221 40 C HN 0.895 nan 8.230 nan 0.000 0.497 41 S N 1.311 117.057 115.700 0.075 0.000 2.645 41 S HA 0.614 5.084 4.470 0.000 0.000 0.266 41 S C 0.514 175.140 174.600 0.043 0.000 1.258 41 S CA -0.422 57.811 58.200 0.054 0.000 0.990 41 S CB 0.741 63.977 63.200 0.059 0.000 0.967 41 S HN 1.019 nan 8.310 nan 0.000 0.556 42 A N 1.629 124.469 122.820 0.033 0.000 2.448 42 A HA 0.309 4.629 4.320 0.000 0.000 0.239 42 A C 0.330 177.932 177.584 0.030 0.000 1.080 42 A CA -0.086 51.966 52.037 0.026 0.000 0.779 42 A CB -0.272 18.740 19.000 0.021 0.000 1.026 42 A HN 0.795 nan 8.150 nan 0.000 0.499 43 M N 2.072 121.685 119.600 0.022 0.000 2.246 43 M HA 0.306 4.786 4.480 0.000 0.000 0.350 43 M C 1.457 177.775 176.300 0.031 0.000 1.406 43 M CA 1.397 56.712 55.300 0.024 0.000 1.089 43 M CB -0.368 32.241 32.600 0.014 0.000 1.782 43 M HN 1.291 nan 8.290 nan 0.000 0.457 44 G N 3.340 112.165 108.800 0.042 0.000 2.634 44 G HA2 -0.286 3.674 3.960 0.000 0.000 0.309 44 G HA3 -0.286 3.674 3.960 0.000 0.000 0.309 44 G C 0.111 175.035 174.900 0.039 0.000 1.265 44 G CA 0.372 45.499 45.100 0.045 0.000 0.998 44 G HN 0.782 nan 8.290 nan 0.000 0.551 45 D N 0.865 121.284 120.400 0.032 0.000 2.370 45 D HA 0.212 4.852 4.640 0.000 0.000 0.230 45 D C 2.143 178.456 176.300 0.022 0.000 1.143 45 D CA 0.884 54.900 54.000 0.027 0.000 0.834 45 D CB -0.213 40.601 40.800 0.024 0.000 0.944 45 D HN 0.353 nan 8.370 nan 0.000 0.504 46 T N 0.161 114.728 114.554 0.022 0.000 2.737 46 T HA -0.156 4.194 4.350 0.000 0.000 0.269 46 T C 2.007 176.717 174.700 0.017 0.000 1.040 46 T CA 1.493 63.603 62.100 0.017 0.000 1.142 46 T CB -0.015 68.862 68.868 0.016 0.000 0.861 46 T HN 0.226 nan 8.240 nan 0.000 0.456 47 T N 1.723 116.289 114.554 0.019 0.000 2.668 47 T HA -0.107 4.243 4.350 0.000 0.000 0.262 47 T C 1.750 176.460 174.700 0.016 0.000 1.045 47 T CA 1.314 63.425 62.100 0.018 0.000 1.152 47 T CB -0.507 68.373 68.868 0.020 0.000 0.864 47 T HN 0.331 nan 8.240 nan 0.000 0.419 48 D N 1.138 121.549 120.400 0.018 0.000 2.123 48 D HA -0.093 4.547 4.640 0.000 0.000 0.196 48 D C 2.208 178.517 176.300 0.015 0.000 0.992 48 D CA 1.066 55.076 54.000 0.017 0.000 0.833 48 D CB -0.302 40.509 40.800 0.018 0.000 0.954 48 D HN 0.535 nan 8.370 nan 0.000 0.455 49 E N -0.305 119.903 120.200 0.014 0.000 2.077 49 E HA -0.150 4.200 4.350 0.000 0.000 0.193 49 E C 1.982 178.588 176.600 0.011 0.000 0.989 49 E CA 0.444 56.851 56.400 0.012 0.000 0.800 49 E CB 0.013 29.720 29.700 0.012 0.000 0.746 49 E HN 0.128 nan 8.360 nan 0.000 0.452 50 L N 0.403 121.633 121.223 0.011 0.000 2.056 50 L HA -0.149 4.192 4.340 0.000 0.000 0.207 50 L C 2.187 179.063 176.870 0.010 0.000 1.078 50 L CA 1.403 56.249 54.840 0.010 0.000 0.749 50 L CB -0.577 41.488 42.059 0.010 0.000 0.901 50 L HN 0.158 nan 8.230 nan 0.000 0.433 51 L N -1.007 120.223 121.223 0.011 0.000 2.083 51 L HA -0.230 4.110 4.340 0.000 0.000 0.209 51 L C 2.543 179.420 176.870 0.011 0.000 1.083 51 L CA 1.227 56.074 54.840 0.011 0.000 0.752 51 L CB -0.438 41.629 42.059 0.013 0.000 0.899 51 L HN 0.380 nan 8.230 nan 0.000 0.433 52 E N 0.428 120.635 120.200 0.011 0.000 2.047 52 E HA -0.206 4.144 4.350 0.000 0.000 0.191 52 E C 2.390 178.996 176.600 0.009 0.000 0.987 52 E CA 0.964 57.371 56.400 0.011 0.000 0.799 52 E CB 0.006 29.712 29.700 0.011 0.000 0.752 52 E HN 0.440 nan 8.360 nan 0.000 0.449 53 L N 0.291 121.519 121.223 0.009 0.000 2.131 53 L HA -0.168 4.172 4.340 0.000 0.000 0.210 53 L C 2.558 179.432 176.870 0.007 0.000 1.092 53 L CA 0.911 55.755 54.840 0.008 0.000 0.759 53 L CB -0.360 41.703 42.059 0.007 0.000 0.903 53 L HN 0.199 nan 8.230 nan 0.000 0.435 54 A N -0.037 122.788 122.820 0.008 0.000 1.877 54 A HA -0.173 4.147 4.320 0.000 0.000 0.216 54 A C 2.505 180.094 177.584 0.008 0.000 1.186 54 A CA 1.720 53.762 52.037 0.008 0.000 0.620 54 A CB -0.684 18.320 19.000 0.008 0.000 0.822 54 A HN 0.398 nan 8.150 nan 0.000 0.443 55 A N -0.309 122.516 122.820 0.008 0.000 1.930 55 A HA 0.220 4.540 4.320 0.000 0.000 0.217 55 A C 2.473 180.062 177.584 0.008 0.000 1.175 55 A CA 1.938 53.981 52.037 0.009 0.000 0.627 55 A CB -0.912 18.094 19.000 0.010 0.000 0.815 55 A HN 0.984 nan 8.150 nan 0.000 0.443 56 A N -0.574 122.250 122.820 0.008 0.000 1.855 56 A HA -0.007 4.313 4.320 0.000 0.000 0.215 56 A C 2.169 179.757 177.584 0.006 0.000 1.191 56 A CA 1.781 53.822 52.037 0.007 0.000 0.613 56 A CB -0.938 18.066 19.000 0.007 0.000 0.829 56 A HN 0.400 nan 8.150 nan 0.000 0.442 57 V N 0.274 120.191 119.914 0.006 0.000 2.626 57 V HA -0.042 4.078 4.120 0.000 0.000 0.252 57 V C 0.657 176.754 176.094 0.005 0.000 1.067 57 V CA 1.613 63.917 62.300 0.005 0.000 1.081 57 V CB -0.732 31.094 31.823 0.005 0.000 0.686 57 V HN 0.707 nan 8.190 nan 0.000 0.468 58 N N -0.017 118.686 118.700 0.006 0.000 2.697 58 N HA 0.190 4.930 4.740 0.000 0.000 0.271 58 N C -3.317 172.197 175.510 0.007 0.000 1.149 58 N CA -1.093 51.961 53.050 0.006 0.000 0.939 58 N CB 2.484 40.974 38.487 0.006 0.000 1.534 58 N HN -0.034 nan 8.380 nan 0.000 0.556 59 P HA 0.142 nan 4.420 nan 0.000 0.276 59 P C -0.214 177.090 177.300 0.007 0.000 1.243 59 P CA 0.094 63.199 63.100 0.007 0.000 0.768 59 P CB 0.678 32.382 31.700 0.007 0.000 0.856 60 V N 2.871 122.790 119.914 0.008 0.000 5.979 60 V HA -0.167 3.953 4.120 0.000 0.000 0.296 60 V C -2.271 173.827 176.094 0.007 0.000 0.582 60 V CA -0.468 61.837 62.300 0.008 0.000 0.932 60 V CB -2.290 29.538 31.823 0.008 0.000 1.005 60 V HN 0.608 nan 8.190 nan 0.000 0.511 61 P HA 0.365 nan 4.420 nan 0.000 0.267 61 P C -1.962 175.342 177.300 0.006 0.000 1.205 61 P CA -0.723 62.381 63.100 0.007 0.000 0.765 61 P CB 0.302 32.006 31.700 0.007 0.000 0.828 62 P HA -0.013 nan 4.420 nan 0.000 0.269 62 P C 0.683 177.987 177.300 0.006 0.000 1.217 62 P CA 0.038 63.142 63.100 0.006 0.000 0.783 62 P CB 0.464 32.167 31.700 0.005 0.000 0.898 63 A N 2.650 125.473 122.820 0.006 0.000 1.858 63 A HA -0.210 4.110 4.320 0.000 0.000 0.216 63 A C 2.262 179.849 177.584 0.005 0.000 1.190 63 A CA 1.649 53.689 52.037 0.006 0.000 0.617 63 A CB -0.945 18.059 19.000 0.006 0.000 0.827 63 A HN 0.562 nan 8.150 nan 0.000 0.443 64 R N -0.395 120.108 120.500 0.005 0.000 2.094 64 R HA -0.217 4.123 4.340 0.000 0.000 0.239 64 R C 1.988 178.291 176.300 0.005 0.000 1.137 64 R CA 2.118 58.221 56.100 0.005 0.000 0.943 64 R CB -0.258 30.044 30.300 0.005 0.000 0.850 64 R HN 0.522 nan 8.270 nan 0.000 0.433 65 E N -0.113 120.090 120.200 0.005 0.000 2.152 65 E HA -0.163 4.187 4.350 0.000 0.000 0.192 65 E C 1.628 178.231 176.600 0.005 0.000 0.983 65 E CA 1.136 57.539 56.400 0.005 0.000 0.818 65 E CB -0.118 29.584 29.700 0.004 0.000 0.758 65 E HN 0.232 nan 8.360 nan 0.000 0.467 66 M N 0.731 120.334 119.600 0.005 0.000 2.175 66 M HA -0.131 4.349 4.480 0.000 0.000 0.264 66 M C 1.633 177.936 176.300 0.006 0.000 1.063 66 M CA 1.602 56.906 55.300 0.006 0.000 1.119 66 M CB -0.167 32.437 32.600 0.006 0.000 1.377 66 M HN 0.004 nan 8.290 nan 0.000 0.415 67 D N -0.361 120.042 120.400 0.005 0.000 2.097 67 D HA -0.224 4.416 4.640 0.000 0.000 0.195 67 D C 2.058 178.362 176.300 0.005 0.000 0.989 67 D CA 1.799 55.802 54.000 0.005 0.000 0.827 67 D CB -0.212 40.591 40.800 0.005 0.000 0.966 67 D HN 0.513 nan 8.370 nan 0.000 0.456 68 M N 0.198 119.801 119.600 0.005 0.000 2.082 68 M HA -0.232 4.248 4.480 0.000 0.000 0.258 68 M C 2.277 178.580 176.300 0.005 0.000 1.069 68 M CA 1.274 56.577 55.300 0.004 0.000 1.102 68 M CB -0.141 32.462 32.600 0.004 0.000 1.336 68 M HN 0.088 nan 8.290 nan 0.000 0.404 69 L N 0.857 122.082 121.223 0.005 0.000 1.970 69 L HA -0.196 4.144 4.340 0.000 0.000 0.212 69 L C 2.071 178.944 176.870 0.006 0.000 1.071 69 L CA 1.983 56.827 54.840 0.005 0.000 0.751 69 L CB -0.868 41.194 42.059 0.006 0.000 0.889 69 L HN 0.396 nan 8.230 nan 0.000 0.432 70 L N -1.358 119.869 121.223 0.007 0.000 2.056 70 L HA -0.184 4.156 4.340 0.000 0.000 0.207 70 L C 2.578 179.453 176.870 0.008 0.000 1.078 70 L CA 1.712 56.557 54.840 0.008 0.000 0.749 70 L CB -1.027 41.036 42.059 0.008 0.000 0.901 70 L HN 0.406 nan 8.230 nan 0.000 0.433 71 T N -0.370 114.188 114.554 0.008 0.000 2.759 71 T HA -0.184 4.166 4.350 0.000 0.000 0.269 71 T C 1.883 176.587 174.700 0.007 0.000 1.042 71 T CA 1.399 63.504 62.100 0.008 0.000 1.140 71 T CB -0.003 68.870 68.868 0.008 0.000 0.864 71 T HN 0.413 nan 8.240 nan 0.000 0.455 72 A N 0.781 123.604 122.820 0.005 0.000 1.865 72 A HA 0.132 4.452 4.320 0.000 0.000 0.217 72 A C 2.676 180.263 177.584 0.004 0.000 1.191 72 A CA 2.024 54.063 52.037 0.003 0.000 0.623 72 A CB -1.545 17.457 19.000 0.002 0.000 0.826 72 A HN 0.595 nan 8.150 nan 0.000 0.444 73 G N -0.777 108.027 108.800 0.006 0.000 2.432 73 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 73 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 73 G C 1.399 176.304 174.900 0.009 0.000 1.135 73 G CA 1.018 46.123 45.100 0.008 0.000 0.767 73 G HN 0.680 nan 8.290 nan 0.000 0.550 74 E N -0.209 119.997 120.200 0.011 0.000 2.299 74 E HA 0.027 4.377 4.350 0.000 0.000 0.193 74 E C 2.592 179.199 176.600 0.011 0.000 0.998 74 E CA -0.118 56.290 56.400 0.014 0.000 0.851 74 E CB 0.089 29.800 29.700 0.018 0.000 0.795 74 E HN 0.158 nan 8.360 nan 0.000 0.492 75 R N 0.484 120.987 120.500 0.006 0.000 2.189 75 R HA -0.004 4.336 4.340 0.000 0.000 0.218 75 R C 2.132 178.429 176.300 -0.005 0.000 1.074 75 R CA 0.549 56.648 56.100 -0.000 0.000 0.991 75 R CB -0.289 30.009 30.300 -0.004 0.000 0.883 75 R HN 0.287 nan 8.270 nan 0.000 0.457 76 I N 0.517 121.085 120.570 -0.003 0.000 2.179 76 I HA -0.262 3.908 4.170 0.000 0.000 0.242 76 I C 2.077 178.188 176.117 -0.010 0.000 1.088 76 I CA 1.297 62.593 61.300 -0.007 0.000 1.357 76 I CB -0.247 37.751 38.000 -0.003 0.000 1.051 76 I HN 0.046 nan 8.210 nan 0.000 0.409 77 S N 0.706 116.402 115.700 -0.005 0.000 2.356 77 S HA -0.203 4.267 4.470 0.000 0.000 0.223 77 S C 1.853 176.443 174.600 -0.017 0.000 1.032 77 S CA 1.452 59.645 58.200 -0.011 0.000 1.005 77 S CB -0.507 62.694 63.200 0.002 0.000 0.867 77 S HN 0.440 nan 8.310 nan 0.000 0.449 78 N N 1.980 120.676 118.700 -0.006 0.000 2.060 78 N HA -0.151 4.589 4.740 0.000 0.000 0.195 78 N C 1.706 177.203 175.510 -0.022 0.000 1.028 78 N CA 1.904 54.950 53.050 -0.007 0.000 0.861 78 N CB -0.542 37.945 38.487 0.001 0.000 1.029 78 N HN 0.388 nan 8.380 nan 0.000 0.428 79 A N 0.280 123.086 122.820 -0.023 0.000 1.898 79 A HA -0.032 4.288 4.320 0.000 0.000 0.216 79 A C 2.223 179.787 177.584 -0.033 0.000 1.181 79 A CA 0.826 52.845 52.037 -0.029 0.000 0.620 79 A CB -0.522 18.462 19.000 -0.026 0.000 0.819 79 A HN 0.270 nan 8.150 nan 0.000 0.442 80 L N -0.461 120.742 121.223 -0.034 0.000 2.093 80 L HA -0.091 4.249 4.340 0.000 0.000 0.208 80 L C 2.544 179.381 176.870 -0.056 0.000 1.085 80 L CA 1.249 56.064 54.840 -0.041 0.000 0.755 80 L CB -0.822 41.214 42.059 -0.038 0.000 0.904 80 L HN 0.204 nan 8.230 nan 0.000 0.435 81 V N -0.555 119.321 119.914 -0.063 0.000 2.358 81 V HA -0.224 3.896 4.120 0.000 0.000 0.246 81 V C 2.667 178.718 176.094 -0.071 0.000 1.047 81 V CA 1.414 63.661 62.300 -0.088 0.000 1.035 81 V CB -1.028 30.736 31.823 -0.098 0.000 0.658 81 V HN 0.463 nan 8.190 nan 0.000 0.452 82 A N -0.434 122.356 122.820 -0.050 0.000 1.877 82 A HA -0.241 4.079 4.320 0.000 0.000 0.216 82 A C 2.262 179.821 177.584 -0.042 0.000 1.186 82 A CA 2.208 54.219 52.037 -0.042 0.000 0.620 82 A CB -0.493 18.484 19.000 -0.038 0.000 0.822 82 A HN 0.469 nan 8.150 nan 0.000 0.443 83 M N -0.559 119.016 119.600 -0.042 0.000 2.080 83 M HA -0.217 4.263 4.480 0.000 0.000 0.260 83 M C 2.578 178.853 176.300 -0.041 0.000 1.068 83 M CA 1.665 56.943 55.300 -0.038 0.000 1.109 83 M CB -0.518 32.061 32.600 -0.035 0.000 1.342 83 M HN 0.507 nan 8.290 nan 0.000 0.405 84 A N 0.464 123.253 122.820 -0.051 0.000 1.877 84 A HA -0.155 4.165 4.320 0.000 0.000 0.216 84 A C 2.065 179.615 177.584 -0.056 0.000 1.186 84 A CA 1.523 53.525 52.037 -0.057 0.000 0.620 84 A CB -0.928 18.026 19.000 -0.077 0.000 0.822 84 A HN 0.466 nan 8.150 nan 0.000 0.443 85 I N -0.327 120.208 120.570 -0.059 0.000 2.226 85 I HA -0.232 3.938 4.170 0.000 0.000 0.245 85 I C 2.473 178.569 176.117 -0.035 0.000 1.100 85 I CA 1.334 62.604 61.300 -0.050 0.000 1.374 85 I CB -0.328 37.644 38.000 -0.047 0.000 1.057 85 I HN 0.396 nan 8.210 nan 0.000 0.413 86 E N 0.486 120.667 120.200 -0.033 0.000 2.106 86 E HA -0.191 4.159 4.350 0.000 0.000 0.192 86 E C 2.301 178.887 176.600 -0.024 0.000 0.984 86 E CA 1.716 58.101 56.400 -0.026 0.000 0.806 86 E CB -0.217 29.467 29.700 -0.026 0.000 0.750 86 E HN 0.538 nan 8.360 nan 0.000 0.458 87 S N 0.680 116.364 115.700 -0.027 0.000 2.423 87 S HA -0.061 4.409 4.470 0.000 0.000 0.231 87 S C 1.916 176.502 174.600 -0.023 0.000 1.014 87 S CA 0.561 58.746 58.200 -0.025 0.000 0.965 87 S CB -0.323 62.861 63.200 -0.027 0.000 0.785 87 S HN 0.172 nan 8.310 nan 0.000 0.495 88 L N 0.940 122.147 121.223 -0.026 0.000 2.611 88 L HA 0.380 4.720 4.340 0.000 0.000 0.229 88 L C 1.778 178.637 176.870 -0.018 0.000 1.137 88 L CA 0.312 55.137 54.840 -0.024 0.000 0.901 88 L CB -0.356 41.684 42.059 -0.031 0.000 1.098 88 L HN 0.607 nan 8.230 nan 0.000 0.456 89 G N -0.292 108.498 108.800 -0.016 0.000 2.176 89 G HA2 -0.235 3.725 3.960 0.000 0.000 0.232 89 G HA3 -0.235 3.725 3.960 0.000 0.000 0.232 89 G C 0.382 175.277 174.900 -0.009 0.000 0.986 89 G CA -0.056 45.037 45.100 -0.011 0.000 0.643 89 G HN 0.469 nan 8.290 nan 0.000 0.522 90 A N -0.221 122.592 122.820 -0.012 0.000 2.287 90 A HA 0.737 5.057 4.320 0.000 0.000 0.273 90 A C 0.269 177.849 177.584 -0.007 0.000 1.091 90 A CA 0.437 52.469 52.037 -0.008 0.000 0.817 90 A CB 0.652 19.646 19.000 -0.009 0.000 1.069 90 A HN 0.556 nan 8.150 nan 0.000 0.492 91 E N 0.107 120.306 120.200 -0.001 0.000 2.141 91 E HA 0.528 4.878 4.350 0.000 0.000 0.259 91 E C -0.462 176.139 176.600 0.002 0.000 0.883 91 E CA -0.490 55.909 56.400 -0.002 0.000 0.744 91 E CB 1.082 30.784 29.700 0.003 0.000 1.150 91 E HN 0.836 nan 8.360 nan 0.000 0.420 92 A N 3.954 126.769 122.820 -0.009 0.000 2.304 92 A HA 0.545 4.865 4.320 0.000 0.000 0.301 92 A C -0.556 177.012 177.584 -0.027 0.000 1.132 92 A CA -0.495 51.536 52.037 -0.010 0.000 0.819 92 A CB 1.305 20.292 19.000 -0.021 0.000 1.094 92 A HN 0.542 nan 8.150 nan 0.000 0.492 93 Q N 0.654 120.440 119.800 -0.023 0.000 2.269 93 Q HA 0.502 4.842 4.340 0.000 0.000 0.263 93 Q C -1.240 174.635 176.000 -0.207 0.000 0.983 93 Q CA -0.010 55.722 55.803 -0.117 0.000 0.777 93 Q CB 1.857 30.573 28.738 -0.036 0.000 1.273 93 Q HN 0.670 nan 8.270 nan 0.000 0.440 94 S N 3.446 118.929 115.700 -0.363 0.000 2.541 94 S HA 0.783 5.253 4.470 0.000 0.000 0.283 94 S C -1.055 173.184 174.600 -0.600 0.000 1.196 94 S CA -0.273 57.754 58.200 -0.289 0.000 1.062 94 S CB 0.413 63.519 63.200 -0.156 0.000 1.009 94 S HN 0.466 nan 8.310 nan 0.000 0.502 95 F N 0.557 120.504 119.950 -0.005 0.000 2.578 95 F HA 0.409 4.936 4.527 0.000 0.000 0.311 95 F C 0.849 176.645 175.800 -0.008 0.000 1.094 95 F CA -0.961 57.035 58.000 -0.006 0.000 0.923 95 F CB 1.635 40.631 39.000 -0.008 0.000 1.230 95 F HN 0.552 nan 8.300 nan 0.000 0.450 96 T N -1.457 113.194 114.554 0.162 0.000 2.788 96 T HA 0.378 4.728 4.350 0.000 0.000 0.280 96 T C 1.347 176.100 174.700 0.088 0.000 0.984 96 T CA -0.091 62.065 62.100 0.094 0.000 0.972 96 T CB 1.287 70.188 68.868 0.054 0.000 1.039 96 T HN 0.757 nan 8.240 nan 0.000 0.530 97 G N 0.175 109.000 108.800 0.042 0.000 2.469 97 G HA2 -0.125 3.835 3.960 0.000 0.000 0.219 97 G HA3 -0.125 3.835 3.960 0.000 0.000 0.219 97 G C 2.021 176.924 174.900 0.005 0.000 1.150 97 G CA 1.207 46.313 45.100 0.011 0.000 0.763 97 G HN 1.091 nan 8.290 nan 0.000 0.561 98 S N 0.196 115.907 115.700 0.018 0.000 2.387 98 S HA -0.005 4.465 4.470 0.000 0.000 0.226 98 S C 2.192 176.811 174.600 0.032 0.000 1.026 98 S CA 1.528 59.737 58.200 0.015 0.000 0.972 98 S CB -0.280 62.930 63.200 0.017 0.000 0.814 98 S HN 0.487 nan 8.310 nan 0.000 0.477 99 Q N 0.429 120.272 119.800 0.071 0.000 2.124 99 Q HA -0.001 4.339 4.340 0.000 0.000 0.202 99 Q C 2.571 178.627 176.000 0.095 0.000 0.977 99 Q CA 1.155 57.035 55.803 0.130 0.000 0.850 99 Q CB -0.396 28.474 28.738 0.221 0.000 0.901 99 Q HN 0.689 nan 8.270 nan 0.000 0.429 100 A N 0.333 123.173 122.820 0.034 0.000 1.948 100 A HA -0.088 4.232 4.320 0.000 0.000 0.220 100 A C 1.686 179.188 177.584 -0.137 0.000 1.177 100 A CA 1.736 53.687 52.037 -0.143 0.000 0.636 100 A CB -0.656 18.283 19.000 -0.101 0.000 0.815 100 A HN 0.556 nan 8.150 nan 0.000 0.449 101 G N -2.897 105.863 108.800 -0.066 0.000 2.145 101 G HA2 -0.061 3.899 3.960 0.000 0.000 0.145 101 G HA3 -0.061 3.899 3.960 0.000 0.000 0.145 101 G C 0.002 174.871 174.900 -0.051 0.000 1.017 101 G CA -0.093 44.975 45.100 -0.054 0.000 0.682 101 G HN 0.859 nan 8.290 nan 0.000 0.504 102 V N 1.564 121.446 119.914 -0.054 0.000 2.302 102 V HA 0.533 4.653 4.120 0.000 0.000 0.244 102 V C 2.056 178.129 176.094 -0.035 0.000 1.160 102 V CA 0.979 63.242 62.300 -0.061 0.000 1.127 102 V CB -0.404 31.369 31.823 -0.082 0.000 1.253 102 V HN 0.814 nan 8.190 nan 0.000 0.496 103 L N 3.900 125.111 121.223 -0.019 0.000 1.958 103 L HA 0.811 5.151 4.340 0.000 0.000 0.215 103 L C 1.095 177.969 176.870 0.006 0.000 1.146 103 L CA 1.705 56.544 54.840 -0.002 0.000 1.182 103 L CB -1.218 40.844 42.059 0.006 0.000 1.060 103 L HN 0.734 nan 8.230 nan 0.000 0.623 117 T N 2.964 117.516 114.554 -0.005 0.000 3.433 117 T HA -0.051 4.299 4.350 0.000 0.000 0.412 117 T C -1.996 172.679 174.700 -0.043 0.000 0.768 117 T CA 0.745 62.836 62.100 -0.016 0.000 2.077 117 T CB -1.194 67.671 68.868 -0.005 0.000 1.700 117 T HN 1.102 nan 8.240 nan 0.000 0.666 118 P HA 0.395 nan 4.420 nan 0.000 0.245 118 P C 1.274 178.508 177.300 -0.109 0.000 1.740 118 P CA -0.009 63.030 63.100 -0.102 0.000 1.125 118 P CB 0.729 32.364 31.700 -0.108 0.000 1.747 119 G N 3.540 112.279 108.800 -0.100 0.000 2.866 119 G HA2 -0.269 3.691 3.960 0.000 0.000 0.207 119 G HA3 -0.269 3.691 3.960 0.000 0.000 0.207 119 G C 1.572 176.421 174.900 -0.085 0.000 1.402 119 G CA 1.020 46.079 45.100 -0.069 0.000 0.830 119 G HN 0.506 nan 8.290 nan 0.000 0.644 120 R N -0.399 120.046 120.500 -0.091 0.000 2.313 120 R HA 0.433 4.773 4.340 0.000 0.000 0.199 120 R C 2.397 178.613 176.300 -0.140 0.000 0.958 120 R CA 1.114 57.199 56.100 -0.024 0.000 1.047 120 R CB -0.968 29.432 30.300 0.167 0.000 0.955 120 R HN 0.318 nan 8.270 nan 0.000 0.481 121 V N 0.515 120.170 119.914 -0.433 0.000 2.453 121 V HA -0.162 3.958 4.120 0.000 0.000 0.247 121 V C 2.577 178.575 176.094 -0.161 0.000 1.048 121 V CA 1.441 63.460 62.300 -0.468 0.000 1.049 121 V CB -0.407 31.078 31.823 -0.564 0.000 0.672 121 V HN 0.449 nan 8.190 nan 0.000 0.457 122 R N 0.377 120.805 120.500 -0.119 0.000 2.081 122 R HA -0.169 4.171 4.340 0.000 0.000 0.235 122 R C 2.243 178.532 176.300 -0.017 0.000 1.131 122 R CA 1.869 57.937 56.100 -0.053 0.000 0.960 122 R CB -0.456 29.818 30.300 -0.044 0.000 0.856 122 R HN 0.690 nan 8.270 nan 0.000 0.436 123 E N -0.659 119.538 120.200 -0.005 0.000 2.072 123 E HA -0.100 4.250 4.350 0.000 0.000 0.191 123 E C 1.749 178.380 176.600 0.052 0.000 0.985 123 E CA 1.133 57.549 56.400 0.027 0.000 0.801 123 E CB -0.055 29.670 29.700 0.041 0.000 0.750 123 E HN 0.349 nan 8.360 nan 0.000 0.452 124 A N 0.682 123.554 122.820 0.088 0.000 1.930 124 A HA -0.134 4.186 4.320 0.000 0.000 0.217 124 A C 2.133 179.764 177.584 0.079 0.000 1.175 124 A CA 0.966 53.078 52.037 0.124 0.000 0.627 124 A CB -0.572 18.586 19.000 0.263 0.000 0.815 124 A HN 0.277 nan 8.150 nan 0.000 0.443 125 L N -0.504 120.750 121.223 0.052 0.000 2.141 125 L HA -0.169 4.171 4.340 0.000 0.000 0.209 125 L C 1.935 178.822 176.870 0.028 0.000 1.094 125 L CA 1.191 56.052 54.840 0.035 0.000 0.763 125 L CB -0.517 41.551 42.059 0.015 0.000 0.908 125 L HN 0.299 nan 8.230 nan 0.000 0.437 126 D N 0.465 120.879 120.400 0.024 0.000 2.117 126 D HA -0.166 4.474 4.640 0.000 0.000 0.198 126 D C 2.233 178.547 176.300 0.024 0.000 0.982 126 D CA 1.589 55.601 54.000 0.021 0.000 0.828 126 D CB 0.054 40.864 40.800 0.018 0.000 0.967 126 D HN 0.443 nan 8.370 nan 0.000 0.464 127 E N 0.119 120.337 120.200 0.030 0.000 2.516 127 E HA 0.227 4.577 4.350 0.000 0.000 0.199 127 E C 1.621 178.237 176.600 0.027 0.000 1.069 127 E CA 1.026 57.443 56.400 0.029 0.000 0.876 127 E CB -0.835 28.886 29.700 0.034 0.000 0.843 127 E HN 0.378 nan 8.360 nan 0.000 0.530 128 G N -0.297 108.520 108.800 0.028 0.000 2.234 128 G HA2 -0.256 3.704 3.960 0.000 0.000 0.235 128 G HA3 -0.256 3.704 3.960 0.000 0.000 0.235 128 G C 0.664 175.582 174.900 0.030 0.000 0.997 128 G CA 0.205 45.321 45.100 0.025 0.000 0.623 128 G HN 0.547 nan 8.290 nan 0.000 0.514 129 K N 0.455 120.879 120.400 0.041 0.000 2.295 129 K HA 0.513 4.833 4.320 0.000 0.000 0.270 129 K C 0.546 177.180 176.600 0.057 0.000 1.011 129 K CA -0.248 56.067 56.287 0.046 0.000 0.953 129 K CB 0.937 33.472 32.500 0.058 0.000 0.956 129 K HN 0.257 nan 8.250 nan 0.000 0.477 130 I N 3.309 123.909 120.570 0.049 0.000 2.322 130 I HA 0.024 4.194 4.170 0.000 0.000 0.292 130 I C -0.207 175.961 176.117 0.084 0.000 1.060 130 I CA -0.575 60.759 61.300 0.056 0.000 1.309 130 I CB 0.393 38.414 38.000 0.035 0.000 1.415 130 I HN 0.536 nan 8.210 nan 0.000 0.492 131 C N 7.690 127.061 119.300 0.119 0.000 2.514 131 C HA 0.430 4.890 4.460 0.000 0.000 0.392 131 C C 0.517 175.607 174.990 0.167 0.000 1.294 131 C CA -0.500 58.641 59.018 0.205 0.000 1.957 131 C CB -0.706 27.167 27.740 0.222 0.000 2.541 131 C HN 0.513 nan 8.230 nan 0.000 0.569 132 I N 3.931 124.609 120.570 0.180 0.000 2.378 132 I HA 0.504 4.674 4.170 0.000 0.000 0.291 132 I C -0.287 175.931 176.117 0.168 0.000 0.992 132 I CA -0.304 61.072 61.300 0.128 0.000 1.154 132 I CB 1.136 39.173 38.000 0.061 0.000 1.315 132 I HN 0.304 nan 8.210 nan 0.000 0.448 133 V N 4.641 124.634 119.914 0.133 0.000 2.769 133 V HA 0.815 4.935 4.120 0.000 0.000 0.312 133 V C 0.460 176.599 176.094 0.075 0.000 1.058 133 V CA -0.112 62.260 62.300 0.121 0.000 0.952 133 V CB 1.573 33.446 31.823 0.082 0.000 1.019 133 V HN 0.994 nan 8.190 nan 0.000 0.445 134 A N 1.966 124.823 122.820 0.061 0.000 1.519 134 A HA 0.402 4.723 4.320 0.000 0.000 0.210 134 A C 1.460 179.061 177.584 0.029 0.000 1.889 134 A CA 0.588 52.650 52.037 0.041 0.000 1.478 134 A CB -0.525 18.495 19.000 0.034 0.000 1.432 134 A HN 1.215 nan 8.150 nan 0.000 0.340 135 G N 0.307 109.125 108.800 0.030 0.000 2.843 135 G HA2 0.496 4.456 3.960 0.000 0.000 0.275 135 G HA3 0.496 4.456 3.960 0.000 0.000 0.275 135 G C -0.038 174.870 174.900 0.013 0.000 0.709 135 G CA 1.001 46.114 45.100 0.021 0.000 2.089 135 G HN 1.234 nan 8.290 nan 0.000 0.571 152 G N 0.930 109.715 108.800 -0.026 0.000 4.222 152 G HA2 0.490 4.450 3.960 0.000 0.000 0.301 152 G HA3 0.490 4.450 3.960 0.000 0.000 0.301 152 G C 0.517 175.403 174.900 -0.024 0.000 1.171 152 G CA 0.564 45.654 45.100 -0.017 0.000 0.937 152 G HN 0.652 nan 8.290 nan 0.000 0.557 153 G N 0.338 109.120 108.800 -0.030 0.000 2.499 153 G HA2 -0.226 3.734 3.960 0.000 0.000 0.232 153 G HA3 -0.226 3.734 3.960 0.000 0.000 0.232 153 G C 1.152 176.031 174.900 -0.036 0.000 1.251 153 G CA 0.148 45.234 45.100 -0.023 0.000 0.917 153 G HN 0.484 nan 8.290 nan 0.000 0.580 154 S N 0.398 116.087 115.700 -0.019 0.000 2.481 154 S HA 0.034 4.504 4.470 0.000 0.000 0.231 154 S C 1.755 176.336 174.600 -0.031 0.000 0.996 154 S CA 1.928 60.116 58.200 -0.019 0.000 0.942 154 S CB -0.325 62.880 63.200 0.008 0.000 0.768 154 S HN 0.570 nan 8.310 nan 0.000 0.520 155 D N 1.056 121.437 120.400 -0.032 0.000 2.103 155 D HA -0.082 4.558 4.640 0.000 0.000 0.199 155 D C 2.340 178.593 176.300 -0.078 0.000 0.978 155 D CA 1.691 55.667 54.000 -0.039 0.000 0.829 155 D CB -0.379 40.409 40.800 -0.021 0.000 0.981 155 D HN 0.495 nan 8.370 nan 0.000 0.464 156 T N -2.200 112.292 114.554 -0.103 0.000 2.904 156 T HA -0.096 4.254 4.350 0.000 0.000 0.267 156 T C 2.001 176.544 174.700 -0.261 0.000 1.059 156 T CA 1.256 63.239 62.100 -0.195 0.000 1.137 156 T CB -0.796 67.958 68.868 -0.190 0.000 0.879 156 T HN -0.038 nan 8.240 nan 0.000 0.467 157 T N 2.397 116.847 114.554 -0.173 0.000 2.699 157 T HA -0.027 4.323 4.350 0.000 0.000 0.268 157 T C 2.450 177.057 174.700 -0.154 0.000 1.036 157 T CA 1.423 63.429 62.100 -0.157 0.000 1.147 157 T CB -0.853 67.963 68.868 -0.087 0.000 0.862 157 T HN 0.617 nan 8.240 nan 0.000 0.446 158 A N 1.546 124.296 122.820 -0.117 0.000 1.858 158 A HA -0.075 4.245 4.320 0.000 0.000 0.216 158 A C 2.713 180.227 177.584 -0.118 0.000 1.190 158 A CA 2.052 54.034 52.037 -0.091 0.000 0.617 158 A CB -1.118 17.846 19.000 -0.060 0.000 0.827 158 A HN 0.523 nan 8.150 nan 0.000 0.443 159 V N -2.630 117.195 119.914 -0.148 0.000 2.667 159 V HA 0.080 4.200 4.120 0.000 0.000 0.252 159 V C 2.432 178.395 176.094 -0.219 0.000 1.065 159 V CA 1.684 63.905 62.300 -0.131 0.000 1.083 159 V CB -1.219 30.560 31.823 -0.073 0.000 0.692 159 V HN 0.533 nan 8.190 nan 0.000 0.468 160 A N 0.801 123.372 122.820 -0.415 0.000 1.873 160 A HA -0.005 4.315 4.320 0.000 0.000 0.215 160 A C 2.248 179.671 177.584 -0.269 0.000 1.186 160 A CA 2.045 53.785 52.037 -0.495 0.000 0.616 160 A CB -0.693 17.944 19.000 -0.605 0.000 0.823 160 A HN 0.551 nan 8.150 nan 0.000 0.442 161 L N -0.670 120.431 121.223 -0.203 0.000 1.989 161 L HA -0.245 4.095 4.340 0.000 0.000 0.211 161 L C 3.128 179.932 176.870 -0.109 0.000 1.071 161 L CA 1.260 56.015 54.840 -0.141 0.000 0.749 161 L CB -0.544 41.446 42.059 -0.116 0.000 0.890 161 L HN 0.454 nan 8.230 nan 0.000 0.431 162 A N -0.316 122.447 122.820 -0.094 0.000 1.978 162 A HA -0.212 4.108 4.320 0.000 0.000 0.220 162 A C 2.450 180.010 177.584 -0.040 0.000 1.170 162 A CA 1.866 53.873 52.037 -0.051 0.000 0.636 162 A CB -0.645 18.337 19.000 -0.031 0.000 0.810 162 A HN 0.469 nan 8.150 nan 0.000 0.448 163 A N -0.334 122.430 122.820 -0.093 0.000 1.872 163 A HA 0.262 4.582 4.320 0.000 0.000 0.214 163 A C 2.504 180.055 177.584 -0.055 0.000 1.187 163 A CA 1.814 53.790 52.037 -0.103 0.000 0.614 163 A CB -0.979 17.733 19.000 -0.481 0.000 0.826 163 A HN 1.012 nan 8.150 nan 0.000 0.442 164 A N -0.314 122.442 122.820 -0.108 0.000 1.898 164 A HA 0.036 4.356 4.320 0.000 0.000 0.216 164 A C 2.030 179.604 177.584 -0.018 0.000 1.181 164 A CA 1.416 53.424 52.037 -0.047 0.000 0.620 164 A CB -0.534 18.421 19.000 -0.076 0.000 0.819 164 A HN 0.452 nan 8.150 nan 0.000 0.442 165 L N -1.024 120.179 121.223 -0.032 0.000 2.492 165 L HA 0.035 4.375 4.340 0.000 0.000 0.223 165 L C 0.772 177.644 176.870 0.003 0.000 1.132 165 L CA 0.306 55.133 54.840 -0.021 0.000 0.850 165 L CB -0.364 41.674 42.059 -0.035 0.000 0.966 165 L HN 0.553 nan 8.230 nan 0.000 0.454 166 N N 0.856 119.567 118.700 0.018 0.000 2.780 166 N HA -0.151 4.589 4.740 0.000 0.000 0.247 166 N C 0.011 175.539 175.510 0.031 0.000 1.076 166 N CA 0.551 53.624 53.050 0.038 0.000 0.688 166 N CB -0.395 38.116 38.487 0.040 0.000 0.957 166 N HN 0.342 nan 8.380 nan 0.000 0.551 167 A N 0.276 123.111 122.820 0.024 0.000 2.407 167 A HA 0.143 4.463 4.320 0.000 0.000 0.248 167 A C 1.269 178.875 177.584 0.036 0.000 1.082 167 A CA 0.505 52.557 52.037 0.023 0.000 0.785 167 A CB 0.341 19.349 19.000 0.014 0.000 1.020 167 A HN 0.462 nan 8.150 nan 0.000 0.489 168 D N 0.006 120.426 120.400 0.032 0.000 2.219 168 D HA 0.032 4.672 4.640 0.000 0.000 0.205 168 D C 0.223 176.547 176.300 0.040 0.000 0.970 168 D CA 1.871 55.892 54.000 0.036 0.000 0.851 168 D CB 0.148 40.965 40.800 0.028 0.000 0.943 168 D HN 0.384 nan 8.370 nan 0.000 0.488 169 V N -1.095 118.839 119.914 0.034 0.000 3.098 169 V HA 0.270 4.390 4.120 0.000 0.000 0.294 169 V C -1.857 174.248 176.094 0.019 0.000 1.351 169 V CA -1.158 61.161 62.300 0.031 0.000 0.999 169 V CB 1.641 33.473 31.823 0.016 0.000 1.104 169 V HN 0.105 nan 8.190 nan 0.000 0.438 170 C N 5.480 124.788 119.300 0.015 0.000 2.281 170 C HA 0.673 5.133 4.460 0.000 0.000 0.323 170 C C -0.052 174.911 174.990 -0.045 0.000 1.270 170 C CA -0.334 58.679 59.018 -0.008 0.000 1.559 170 C CB -0.012 27.725 27.740 -0.005 0.000 2.239 170 C HN 0.944 nan 8.230 nan 0.000 0.488 171 E N 5.517 125.672 120.200 -0.074 0.000 2.174 171 E HA 0.413 4.763 4.350 0.000 0.000 0.282 171 E C -0.516 175.941 176.600 -0.240 0.000 0.992 171 E CA -0.416 55.868 56.400 -0.194 0.000 0.803 171 E CB 1.151 30.726 29.700 -0.208 0.000 1.090 171 E HN 0.552 nan 8.360 nan 0.000 0.396 172 I N 3.916 124.313 120.570 -0.288 0.000 2.328 172 I HA 0.220 4.390 4.170 0.000 0.000 0.287 172 I C -0.638 175.302 176.117 -0.294 0.000 1.012 172 I CA -0.588 60.586 61.300 -0.209 0.000 1.195 172 I CB -0.214 37.722 38.000 -0.107 0.000 1.350 172 I HN 0.474 nan 8.210 nan 0.000 0.464 173 Y N 4.596 124.771 120.300 -0.209 0.000 2.342 173 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 173 Y C 0.924 176.821 175.900 -0.005 0.000 1.067 173 Y CA 0.082 58.101 58.100 -0.135 0.000 1.128 173 Y CB 1.937 40.230 38.460 -0.278 0.000 1.200 173 Y HN 0.709 nan 8.280 nan 0.000 0.464 174 S N -0.148 115.678 115.700 0.210 0.000 3.211 174 S HA 0.213 4.683 4.470 0.000 0.000 0.320 174 S C -0.272 174.500 174.600 0.287 0.000 1.225 174 S CA -0.289 58.036 58.200 0.207 0.000 1.044 174 S CB 0.778 64.062 63.200 0.139 0.000 1.410 174 S HN 0.532 nan 8.310 nan 0.000 0.640 175 D N 0.357 120.935 120.400 0.297 0.000 2.339 175 D HA 0.160 4.800 4.640 0.000 0.000 0.217 175 D C 0.358 176.772 176.300 0.190 0.000 1.050 175 D CA 0.062 54.261 54.000 0.332 0.000 0.856 175 D CB -0.397 40.519 40.800 0.193 0.000 0.922 175 D HN 0.300 nan 8.370 nan 0.000 0.518 176 V N 2.970 122.975 119.914 0.151 0.000 2.455 176 V HA 0.056 4.176 4.120 0.000 0.000 0.273 176 V C 0.933 177.113 176.094 0.144 0.000 1.045 176 V CA -0.182 62.194 62.300 0.127 0.000 0.976 176 V CB 1.198 33.082 31.823 0.102 0.000 0.993 176 V HN 0.161 nan 8.190 nan 0.000 0.475 177 D N 2.820 123.327 120.400 0.179 0.000 2.328 177 D HA 0.314 4.955 4.640 0.000 0.000 0.226 177 D C 0.591 176.961 176.300 0.117 0.000 1.066 177 D CA 0.728 54.822 54.000 0.157 0.000 0.861 177 D CB 0.794 41.698 40.800 0.173 0.000 0.912 177 D HN 0.709 nan 8.370 nan 0.000 0.521 178 G N -1.272 107.621 108.800 0.154 0.000 2.320 178 G HA2 0.306 4.266 3.960 0.000 0.000 0.297 178 G HA3 0.306 4.266 3.960 0.000 0.000 0.297 178 G C -1.728 173.233 174.900 0.101 0.000 1.344 178 G CA -0.578 44.538 45.100 0.026 0.000 0.851 178 G HN 0.056 nan 8.290 nan 0.000 0.567 179 V N 0.422 120.323 119.914 -0.022 0.000 2.567 179 V HA 0.613 4.733 4.120 0.000 0.000 0.289 179 V C -0.531 175.526 176.094 -0.062 0.000 1.049 179 V CA -0.235 62.097 62.300 0.053 0.000 0.969 179 V CB 0.904 32.733 31.823 0.011 0.000 0.995 179 V HN 0.599 nan 8.190 nan 0.000 0.471 180 Y N 0.941 121.252 120.300 0.018 0.000 2.549 180 Y HA 0.297 4.848 4.550 0.000 0.000 0.339 180 Y C 1.688 177.617 175.900 0.049 0.000 1.053 180 Y CA -0.466 57.652 58.100 0.031 0.000 1.105 180 Y CB 2.054 40.531 38.460 0.028 0.000 1.258 180 Y HN 0.744 nan 8.280 nan 0.000 0.478 181 T N -1.245 113.442 114.554 0.221 0.000 3.025 181 T HA 0.340 4.690 4.350 0.000 0.000 0.270 181 T C 0.431 175.289 174.700 0.263 0.000 1.126 181 T CA 0.904 63.124 62.100 0.200 0.000 1.105 181 T CB -0.200 68.801 68.868 0.222 0.000 0.884 181 T HN 0.693 nan 8.240 nan 0.000 0.522 182 A N 0.289 123.253 122.820 0.240 0.000 2.566 182 A HA 0.510 4.830 4.320 0.000 0.000 0.290 182 A C -1.644 175.977 177.584 0.062 0.000 1.071 182 A CA -0.784 51.335 52.037 0.136 0.000 0.658 182 A CB 0.463 19.511 19.000 0.080 0.000 1.285 182 A HN 0.104 nan 8.150 nan 0.000 0.427 183 D N 0.899 121.303 120.400 0.007 0.000 2.363 183 D HA 0.299 4.939 4.640 0.000 0.000 0.263 183 D C -1.546 174.700 176.300 -0.091 0.000 1.258 183 D CA -1.408 52.566 54.000 -0.045 0.000 0.907 183 D CB 1.010 41.789 40.800 -0.033 0.000 1.107 183 D HN 0.084 nan 8.370 nan 0.000 0.495 184 P HA -0.084 nan 4.420 nan 0.000 0.222 184 P C 1.197 178.425 177.300 -0.120 0.000 1.147 184 P CA 0.820 63.826 63.100 -0.156 0.000 0.790 184 P CB 0.258 31.808 31.700 -0.251 0.000 0.780 185 R N -0.609 119.827 120.500 -0.107 0.000 2.081 185 R HA -0.042 4.298 4.340 0.000 0.000 0.235 185 R C 2.211 178.471 176.300 -0.067 0.000 1.131 185 R CA 1.257 57.310 56.100 -0.078 0.000 0.960 185 R CB -0.770 29.490 30.300 -0.066 0.000 0.856 185 R HN 0.285 nan 8.270 nan 0.000 0.436 186 I N 0.167 120.697 120.570 -0.067 0.000 2.339 186 I HA -0.060 4.110 4.170 0.000 0.000 0.245 186 I C 0.502 176.572 176.117 -0.080 0.000 1.096 186 I CA 0.644 61.908 61.300 -0.059 0.000 1.408 186 I CB 0.276 38.249 38.000 -0.045 0.000 1.092 186 I HN -0.142 nan 8.210 nan 0.000 0.423 187 V N 2.899 122.744 119.914 -0.115 0.000 2.293 187 V HA 0.186 4.306 4.120 0.000 0.000 0.275 187 V C -1.642 174.349 176.094 -0.172 0.000 1.021 187 V CA -1.065 61.127 62.300 -0.180 0.000 0.815 187 V CB 1.107 32.733 31.823 -0.327 0.000 1.025 187 V HN 0.003 nan 8.190 nan 0.000 0.448 188 P HA -0.132 nan 4.420 nan 0.000 0.216 188 P C 1.168 178.422 177.300 -0.077 0.000 1.150 188 P CA 1.253 64.303 63.100 -0.084 0.000 0.837 188 P CB 0.170 31.836 31.700 -0.057 0.000 0.786 189 N N -0.700 117.935 118.700 -0.108 0.000 2.449 189 N HA 0.089 4.829 4.740 0.000 0.000 0.191 189 N C 0.092 175.588 175.510 -0.024 0.000 1.161 189 N CA -0.366 52.657 53.050 -0.045 0.000 0.863 189 N CB -0.056 38.432 38.487 0.002 0.000 0.980 189 N HN 0.036 nan 8.380 nan 0.000 0.458 190 A N 0.685 123.435 122.820 -0.118 0.000 2.483 190 A HA 0.133 4.453 4.320 0.000 0.000 0.238 190 A C 0.143 177.849 177.584 0.205 0.000 1.070 190 A CA 0.373 52.426 52.037 0.027 0.000 0.770 190 A CB 0.525 19.522 19.000 -0.005 0.000 1.008 190 A HN 0.274 nan 8.150 nan 0.000 0.497 191 Q N 0.230 120.197 119.800 0.278 0.000 2.423 191 Q HA 0.332 4.672 4.340 0.000 0.000 0.278 191 Q C -0.944 175.080 176.000 0.040 0.000 1.097 191 Q CA -0.779 55.138 55.803 0.189 0.000 0.809 191 Q CB 2.398 31.201 28.738 0.109 0.000 1.391 191 Q HN 0.791 nan 8.270 nan 0.000 0.428 192 K N 2.196 122.462 120.400 -0.224 0.000 2.276 192 K HA 0.359 4.679 4.320 0.000 0.000 0.283 192 K C -0.421 176.002 176.600 -0.294 0.000 1.044 192 K CA -0.251 55.649 56.287 -0.645 0.000 0.944 192 K CB 0.298 32.375 32.500 -0.704 0.000 1.012 192 K HN 0.476 nan 8.250 nan 0.000 0.472 193 L N 1.807 122.875 121.223 -0.259 0.000 2.343 193 L HA 0.396 4.736 4.340 0.000 0.000 0.275 193 L C 0.609 177.393 176.870 -0.142 0.000 1.056 193 L CA -0.629 54.123 54.840 -0.146 0.000 0.804 193 L CB 1.400 43.400 42.059 -0.100 0.000 1.203 193 L HN 0.681 nan 8.230 nan 0.000 0.440 194 E N 0.857 120.995 120.200 -0.103 0.000 2.170 194 E HA 0.031 4.381 4.350 0.000 0.000 0.191 194 E C 0.049 176.597 176.600 -0.088 0.000 0.981 194 E CA 0.768 57.114 56.400 -0.090 0.000 0.830 194 E CB 0.404 30.063 29.700 -0.068 0.000 0.775 194 E HN 0.563 nan 8.360 nan 0.000 0.470 195 K N 0.581 120.929 120.400 -0.086 0.000 2.527 195 K HA 0.467 4.787 4.320 0.000 0.000 0.260 195 K C -1.780 174.763 176.600 -0.095 0.000 0.937 195 K CA -0.593 55.638 56.287 -0.093 0.000 0.826 195 K CB 1.543 33.992 32.500 -0.086 0.000 1.359 195 K HN 0.053 nan 8.250 nan 0.000 0.434 196 L N -0.776 120.377 121.223 -0.116 0.000 2.671 196 L HA 0.612 4.952 4.340 0.000 0.000 0.259 196 L C -0.516 176.249 176.870 -0.176 0.000 1.021 196 L CA -1.045 53.728 54.840 -0.112 0.000 0.871 196 L CB 1.677 43.690 42.059 -0.077 0.000 1.472 196 L HN 0.677 nan 8.230 nan 0.000 0.410 197 S N -0.494 115.114 115.700 -0.154 0.000 2.614 197 S HA 0.433 4.903 4.470 0.000 0.000 0.265 197 S C 0.790 175.288 174.600 -0.170 0.000 1.303 197 S CA -0.443 57.626 58.200 -0.219 0.000 1.000 197 S CB 0.401 63.541 63.200 -0.100 0.000 0.935 197 S HN 0.531 nan 8.310 nan 0.000 0.551 198 F N 1.014 120.964 119.950 -0.001 0.000 2.126 198 F HA -0.024 4.503 4.527 0.000 0.000 0.299 198 F C 2.470 178.272 175.800 0.003 0.000 1.096 198 F CA 1.711 59.714 58.000 0.005 0.000 1.255 198 F CB -1.169 37.837 39.000 0.010 0.000 0.997 198 F HN 0.573 nan 8.300 nan 0.000 0.479 199 E N 0.263 120.572 120.200 0.181 0.000 2.051 199 E HA -0.182 4.168 4.350 0.000 0.000 0.192 199 E C 2.049 178.684 176.600 0.057 0.000 0.991 199 E CA 1.514 57.973 56.400 0.099 0.000 0.799 199 E CB -0.425 29.316 29.700 0.068 0.000 0.748 199 E HN 0.431 nan 8.360 nan 0.000 0.449 200 E N -0.252 119.966 120.200 0.031 0.000 2.153 200 E HA -0.213 4.137 4.350 0.000 0.000 0.194 200 E C 1.891 178.502 176.600 0.019 0.000 0.988 200 E CA 1.109 57.516 56.400 0.010 0.000 0.811 200 E CB -0.089 29.603 29.700 -0.014 0.000 0.746 200 E HN 0.161 nan 8.360 nan 0.000 0.466 201 M N 0.425 120.046 119.600 0.035 0.000 2.123 201 M HA -0.073 4.407 4.480 0.000 0.000 0.263 201 M C 1.846 178.179 176.300 0.055 0.000 1.069 201 M CA 1.380 56.706 55.300 0.045 0.000 1.133 201 M CB -0.043 32.596 32.600 0.065 0.000 1.356 201 M HN 0.038 nan 8.290 nan 0.000 0.415 202 L N -0.105 121.161 121.223 0.070 0.000 2.042 202 L HA -0.241 4.099 4.340 0.000 0.000 0.210 202 L C 2.466 179.359 176.870 0.039 0.000 1.076 202 L CA 1.283 56.158 54.840 0.058 0.000 0.749 202 L CB -0.887 41.209 42.059 0.062 0.000 0.893 202 L HN 0.326 nan 8.230 nan 0.000 0.432 203 E N -0.022 120.197 120.200 0.032 0.000 2.047 203 E HA -0.187 4.163 4.350 0.000 0.000 0.191 203 E C 2.367 178.979 176.600 0.021 0.000 0.987 203 E CA 1.097 57.509 56.400 0.020 0.000 0.799 203 E CB -0.308 29.399 29.700 0.011 0.000 0.752 203 E HN 0.473 nan 8.360 nan 0.000 0.449 204 L N 0.668 121.905 121.223 0.024 0.000 2.046 204 L HA -0.173 4.167 4.340 0.000 0.000 0.208 204 L C 2.535 179.424 176.870 0.033 0.000 1.077 204 L CA 1.281 56.138 54.840 0.028 0.000 0.747 204 L CB -0.427 41.650 42.059 0.030 0.000 0.896 204 L HN 0.074 nan 8.230 nan 0.000 0.432 205 A N -0.408 122.433 122.820 0.035 0.000 1.933 205 A HA -0.144 4.176 4.320 0.000 0.000 0.218 205 A C 2.410 180.012 177.584 0.031 0.000 1.175 205 A CA 1.601 53.659 52.037 0.035 0.000 0.628 205 A CB -0.649 18.374 19.000 0.038 0.000 0.814 205 A HN 0.422 nan 8.150 nan 0.000 0.444 206 A N -0.500 122.337 122.820 0.028 0.000 2.066 206 A HA 0.180 4.500 4.320 0.000 0.000 0.218 206 A C 1.802 179.399 177.584 0.023 0.000 1.157 206 A CA 1.713 53.764 52.037 0.024 0.000 0.670 206 A CB -0.499 18.512 19.000 0.019 0.000 0.804 206 A HN 1.243 nan 8.150 nan 0.000 0.453 207 V N -4.953 114.976 119.914 0.024 0.000 3.346 207 V HA 0.626 4.746 4.120 0.000 0.000 0.309 207 V C 0.632 176.743 176.094 0.030 0.000 1.457 207 V CA 0.382 62.697 62.300 0.026 0.000 1.069 207 V CB -0.225 31.612 31.823 0.024 0.000 0.944 207 V HN 0.457 nan 8.190 nan 0.000 0.449 208 G N 0.608 109.426 108.800 0.030 0.000 3.176 208 G HA2 0.530 4.490 3.960 0.000 0.000 0.272 208 G HA3 0.530 4.490 3.960 0.000 0.000 0.272 208 G C -0.459 174.459 174.900 0.030 0.000 1.349 208 G CA -0.137 44.982 45.100 0.031 0.000 0.953 208 G HN 0.646 nan 8.290 nan 0.000 0.559 209 S N -0.251 115.466 115.700 0.028 0.000 2.537 209 S HA 0.224 4.694 4.470 0.000 0.000 0.286 209 S C 0.000 174.619 174.600 0.031 0.000 1.299 209 S CA -0.182 58.034 58.200 0.027 0.000 1.067 209 S CB 0.723 63.937 63.200 0.022 0.000 0.864 209 S HN 0.447 nan 8.310 nan 0.000 0.494 210 K N 2.849 123.268 120.400 0.030 0.000 2.336 210 K HA 0.146 4.466 4.320 0.000 0.000 0.290 210 K C 0.515 177.135 176.600 0.034 0.000 1.067 210 K CA -0.460 55.846 56.287 0.032 0.000 0.962 210 K CB 0.246 32.764 32.500 0.030 0.000 1.008 210 K HN 0.566 nan 8.250 nan 0.000 0.467 211 I N 2.763 123.357 120.570 0.039 0.000 2.339 211 I HA -0.040 4.130 4.170 0.000 0.000 0.245 211 I C 0.895 177.034 176.117 0.037 0.000 1.096 211 I CA 0.688 62.014 61.300 0.043 0.000 1.408 211 I CB -0.556 37.476 38.000 0.053 0.000 1.092 211 I HN 0.436 nan 8.210 nan 0.000 0.423 212 L N -0.404 120.839 121.223 0.034 0.000 2.332 212 L HA 0.403 4.743 4.340 0.000 0.000 0.269 212 L C -0.238 176.650 176.870 0.029 0.000 1.016 212 L CA -0.607 54.250 54.840 0.029 0.000 0.809 212 L CB 1.762 43.840 42.059 0.032 0.000 1.280 212 L HN -0.248 nan 8.230 nan 0.000 0.447 213 V N 3.530 123.458 119.914 0.023 0.000 2.508 213 V HA 0.009 4.129 4.120 0.000 0.000 0.281 213 V C 1.139 177.249 176.094 0.028 0.000 1.041 213 V CA -0.200 62.113 62.300 0.021 0.000 1.016 213 V CB 1.021 32.850 31.823 0.011 0.000 0.984 213 V HN 0.703 nan 8.190 nan 0.000 0.478 214 L N 6.071 127.312 121.223 0.030 0.000 2.093 214 L HA -0.103 4.237 4.340 0.000 0.000 0.208 214 L C 2.755 179.649 176.870 0.041 0.000 1.085 214 L CA 2.540 57.401 54.840 0.036 0.000 0.755 214 L CB -0.643 41.435 42.059 0.031 0.000 0.904 214 L HN 0.823 nan 8.230 nan 0.000 0.435 215 R N -1.102 119.421 120.500 0.038 0.000 2.120 215 R HA -0.092 4.248 4.340 0.000 0.000 0.234 215 R C 2.239 178.580 176.300 0.069 0.000 1.123 215 R CA 1.734 57.865 56.100 0.053 0.000 0.975 215 R CB -1.884 28.440 30.300 0.040 0.000 0.866 215 R HN 0.581 nan 8.270 nan 0.000 0.446 216 S N 0.433 116.155 115.700 0.036 0.000 2.368 216 S HA -0.125 4.345 4.470 0.000 0.000 0.225 216 S C 2.228 176.866 174.600 0.063 0.000 1.030 216 S CA 1.486 59.702 58.200 0.026 0.000 0.999 216 S CB -0.156 63.044 63.200 -0.001 0.000 0.844 216 S HN 0.390 nan 8.310 nan 0.000 0.459 217 V N 1.614 121.565 119.914 0.063 0.000 2.379 217 V HA -0.114 4.006 4.120 0.000 0.000 0.245 217 V C 2.518 178.631 176.094 0.032 0.000 1.044 217 V CA 1.872 64.217 62.300 0.074 0.000 1.036 217 V CB -0.706 31.175 31.823 0.096 0.000 0.664 217 V HN 0.382 nan 8.190 nan 0.000 0.453 218 E N -0.001 120.226 120.200 0.044 0.000 2.085 218 E HA -0.267 4.083 4.350 0.000 0.000 0.194 218 E C 2.068 178.672 176.600 0.006 0.000 0.994 218 E CA 1.712 58.120 56.400 0.014 0.000 0.801 218 E CB -0.524 29.197 29.700 0.034 0.000 0.743 218 E HN 0.636 nan 8.360 nan 0.000 0.453 219 Y N 0.134 120.413 120.300 -0.036 0.000 2.181 219 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 219 Y C 2.145 178.028 175.900 -0.029 0.000 1.146 219 Y CA 1.782 59.881 58.100 -0.002 0.000 1.164 219 Y CB -0.585 37.854 38.460 -0.035 0.000 0.982 219 Y HN 0.168 nan 8.280 nan 0.000 0.515 220 A N 0.082 122.945 122.820 0.072 0.000 1.933 220 A HA -0.192 4.128 4.320 0.000 0.000 0.218 220 A C 2.353 179.589 177.584 -0.579 0.000 1.175 220 A CA 1.665 53.627 52.037 -0.126 0.000 0.628 220 A CB -0.713 18.238 19.000 -0.080 0.000 0.814 220 A HN 0.495 nan 8.150 nan 0.000 0.444 221 R N -0.404 119.688 120.500 -0.680 0.000 2.081 221 R HA -0.094 4.246 4.340 0.000 0.000 0.235 221 R C 2.319 178.360 176.300 -0.432 0.000 1.131 221 R CA 1.380 56.963 56.100 -0.862 0.000 0.960 221 R CB -0.384 29.696 30.300 -0.366 0.000 0.856 221 R HN 0.441 nan 8.270 nan 0.000 0.436 222 A N -0.035 122.628 122.820 -0.262 0.000 1.902 222 A HA -0.128 4.192 4.320 0.000 0.000 0.217 222 A C 1.682 179.078 177.584 -0.313 0.000 1.181 222 A CA 1.164 53.047 52.037 -0.256 0.000 0.623 222 A CB -0.459 18.380 19.000 -0.267 0.000 0.818 222 A HN 0.407 nan 8.150 nan 0.000 0.443 223 F N -1.159 118.625 119.950 -0.277 0.000 2.727 223 F HA 0.184 4.711 4.527 0.000 0.000 0.302 223 F C 0.864 176.589 175.800 -0.125 0.000 1.097 223 F CA 0.245 58.141 58.000 -0.174 0.000 1.330 223 F CB 0.035 38.963 39.000 -0.120 0.000 1.084 223 F HN 0.309 nan 8.300 nan 0.000 0.578 224 N N 1.153 119.813 118.700 -0.068 0.000 2.696 224 N HA -0.191 4.549 4.740 0.000 0.000 0.256 224 N C -1.340 174.246 175.510 0.126 0.000 1.031 224 N CA 0.196 53.251 53.050 0.009 0.000 0.730 224 N CB -1.215 37.325 38.487 0.089 0.000 0.894 224 N HN -0.005 nan 8.380 nan 0.000 0.544 225 V N 2.175 122.129 119.914 0.066 0.000 2.311 225 V HA 0.409 4.529 4.120 0.000 0.000 0.275 225 V C -1.826 174.437 176.094 0.282 0.000 1.022 225 V CA -1.433 60.954 62.300 0.144 0.000 0.830 225 V CB 1.520 33.394 31.823 0.085 0.000 1.012 225 V HN 0.219 nan 8.190 nan 0.000 0.452 226 P HA 0.223 nan 4.420 nan 0.000 0.268 226 P C -0.675 176.719 177.300 0.156 0.000 1.204 226 P CA 0.225 63.465 63.100 0.232 0.000 0.768 226 P CB 0.542 32.305 31.700 0.105 0.000 0.842 227 L N 3.408 124.718 121.223 0.146 0.000 2.333 227 L HA 0.653 4.993 4.340 0.000 0.000 0.269 227 L C 0.535 177.399 176.870 -0.011 0.000 1.010 227 L CA -0.793 54.087 54.840 0.066 0.000 0.818 227 L CB 2.080 44.200 42.059 0.102 0.000 1.306 227 L HN 0.261 nan 8.230 nan 0.000 0.430 228 R N 1.079 121.541 120.500 -0.065 0.000 2.538 228 R HA 0.599 4.939 4.340 0.000 0.000 0.292 228 R C -1.786 174.412 176.300 -0.169 0.000 1.008 228 R CA -0.533 55.500 56.100 -0.112 0.000 0.896 228 R CB 2.112 32.336 30.300 -0.126 0.000 1.187 228 R HN 0.404 nan 8.270 nan 0.000 0.440 229 V N 6.245 126.077 119.914 -0.136 0.000 2.318 229 V HA 0.478 4.599 4.120 0.000 0.000 0.271 229 V C -0.205 175.802 176.094 -0.145 0.000 1.030 229 V CA -0.362 61.858 62.300 -0.135 0.000 0.844 229 V CB 0.838 32.626 31.823 -0.057 0.000 1.015 229 V HN 0.777 nan 8.190 nan 0.000 0.460 230 R N 2.472 122.831 120.500 -0.235 0.000 2.774 230 R HA 0.721 5.061 4.340 0.000 0.000 0.272 230 R C -0.707 175.557 176.300 -0.060 0.000 1.000 230 R CA -0.628 55.373 56.100 -0.166 0.000 0.906 230 R CB 1.821 31.978 30.300 -0.239 0.000 1.227 230 R HN 0.449 nan 8.270 nan 0.000 0.468 231 S N 0.168 115.930 115.700 0.102 0.000 2.537 231 S HA 0.067 4.538 4.470 0.000 0.000 0.275 231 S C 0.934 175.730 174.600 0.326 0.000 1.272 231 S CA -0.228 58.110 58.200 0.231 0.000 1.050 231 S CB 0.963 64.309 63.200 0.245 0.000 0.961 231 S HN 0.703 nan 8.310 nan 0.000 0.496 232 S N 4.003 119.894 115.700 0.317 0.000 2.603 232 S HA 0.059 4.529 4.470 0.000 0.000 0.220 232 S C 0.673 175.189 174.600 -0.140 0.000 0.967 232 S CA 0.159 58.429 58.200 0.117 0.000 0.920 232 S CB -0.496 62.688 63.200 -0.027 0.000 0.773 232 S HN 0.841 nan 8.310 nan 0.000 0.529 233 Y N 1.861 122.242 120.300 0.136 0.000 2.458 233 Y HA 0.508 5.058 4.550 0.000 0.000 0.256 233 Y C 1.693 177.641 175.900 0.079 0.000 1.159 233 Y CA 0.046 58.198 58.100 0.086 0.000 1.261 233 Y CB -0.286 38.216 38.460 0.071 0.000 1.119 233 Y HN 0.440 nan 8.280 nan 0.000 0.524 237 P HA 0.161 nan 4.420 nan 0.000 0.233 237 P C 0.935 178.210 177.300 -0.042 0.000 1.167 237 P CA 1.346 64.441 63.100 -0.008 0.000 0.770 237 P CB 0.348 32.041 31.700 -0.011 0.000 0.837 238 G N -0.309 108.465 108.800 -0.042 0.000 2.525 238 G HA2 -0.170 3.790 3.960 0.000 0.000 0.248 238 G HA3 -0.170 3.790 3.960 0.000 0.000 0.248 238 G C -0.707 174.138 174.900 -0.091 0.000 1.238 238 G CA 0.001 45.060 45.100 -0.068 0.000 0.926 238 G HN 0.351 nan 8.290 nan 0.000 0.574 239 T N 0.520 115.015 114.554 -0.098 0.000 2.861 239 T HA 0.572 4.922 4.350 0.000 0.000 0.287 239 T C -0.581 174.065 174.700 -0.090 0.000 1.003 239 T CA -0.273 61.766 62.100 -0.101 0.000 0.977 239 T CB 1.942 70.744 68.868 -0.110 0.000 0.996 239 T HN 0.967 nan 8.240 nan 0.000 0.448 240 L N 4.180 125.349 121.223 -0.090 0.000 2.307 240 L HA 0.605 4.945 4.340 0.000 0.000 0.282 240 L C -1.058 175.742 176.870 -0.117 0.000 1.051 240 L CA -0.607 54.178 54.840 -0.092 0.000 0.804 240 L CB 0.629 42.635 42.059 -0.089 0.000 1.197 240 L HN 0.514 nan 8.230 nan 0.000 0.431 241 I N 5.944 126.441 120.570 -0.121 0.000 2.464 241 I HA 0.449 4.619 4.170 0.000 0.000 0.277 241 I C 0.450 176.304 176.117 -0.437 0.000 1.040 241 I CA -0.086 61.084 61.300 -0.216 0.000 1.153 241 I CB 0.207 38.183 38.000 -0.040 0.000 1.274 241 I HN 0.791 nan 8.210 nan 0.000 0.469 242 A N 4.104 126.546 122.820 -0.630 0.000 1.937 242 A HA 0.574 4.894 4.320 0.000 0.000 0.198 242 A C 1.066 178.242 177.584 -0.679 0.000 1.635 242 A CA 0.440 52.132 52.037 -0.574 0.000 1.111 242 A CB 0.010 18.885 19.000 -0.209 0.000 1.165 242 A HN 0.576 nan 8.150 nan 0.000 0.460 243 G N -0.112 108.365 108.800 -0.538 0.000 2.562 243 G HA2 0.440 4.400 3.960 0.000 0.000 0.275 243 G HA3 0.440 4.400 3.960 0.000 0.000 0.275 243 G C -0.154 174.607 174.900 -0.232 0.000 1.196 243 G CA 0.467 45.395 45.100 -0.285 0.000 0.908 243 G HN 0.415 nan 8.290 nan 0.000 0.524 244 S N -0.190 115.495 115.700 -0.025 0.000 2.475 244 S HA 0.293 4.763 4.470 0.000 0.000 0.298 244 S C 1.547 176.155 174.600 0.013 0.000 1.119 244 S CA -0.449 57.788 58.200 0.061 0.000 1.085 244 S CB 1.019 64.280 63.200 0.103 0.000 1.028 244 S HN 0.603 nan 8.310 nan 0.000 0.489 245 M N 3.434 123.046 119.600 0.020 0.000 2.279 245 M HA 0.048 4.528 4.480 0.000 0.000 0.264 245 M C 1.260 177.565 176.300 0.008 0.000 1.062 245 M CA 1.583 56.887 55.300 0.007 0.000 1.099 245 M CB -0.547 32.060 32.600 0.012 0.000 1.394 245 M HN 0.645 nan 8.290 nan 0.000 0.426 246 E N 0.998 121.207 120.200 0.014 0.000 2.268 246 E HA -0.149 4.201 4.350 0.000 0.000 0.195 246 E C 0.898 177.500 176.600 0.004 0.000 0.995 246 E CA 1.091 57.495 56.400 0.007 0.000 0.836 246 E CB -0.135 29.570 29.700 0.009 0.000 0.763 246 E HN 0.676 nan 8.360 nan 0.000 0.491 247 D N 0.101 120.504 120.400 0.005 0.000 2.366 247 D HA 0.026 4.666 4.640 0.000 0.000 0.205 247 D C 0.388 176.686 176.300 -0.005 0.000 1.022 247 D CA -0.032 53.968 54.000 0.001 0.000 0.868 247 D CB 0.199 41.001 40.800 0.004 0.000 0.953 247 D HN 0.061 nan 8.370 nan 0.000 0.514 248 I N 2.463 123.029 120.570 -0.006 0.000 2.452 248 I HA 0.153 4.323 4.170 0.000 0.000 0.287 248 I C -2.280 173.837 176.117 -0.000 0.000 1.079 248 I CA -2.288 59.008 61.300 -0.007 0.000 1.387 248 I CB 0.502 38.496 38.000 -0.011 0.000 1.404 248 I HN -0.262 nan 8.210 nan 0.000 0.522 249 P HA -0.014 nan 4.420 nan 0.000 0.268 249 P C 0.911 178.219 177.300 0.013 0.000 1.205 249 P CA -0.076 63.026 63.100 0.003 0.000 0.771 249 P CB 0.755 32.457 31.700 0.003 0.000 0.858 250 V N 2.788 122.703 119.914 0.001 0.000 2.380 250 V HA -0.278 3.842 4.120 0.000 0.000 0.251 250 V C 1.942 178.074 176.094 0.063 0.000 1.063 250 V CA 2.294 64.591 62.300 -0.004 0.000 1.055 250 V CB -0.701 31.076 31.823 -0.076 0.000 0.657 250 V HN 0.646 nan 8.190 nan 0.000 0.455 251 E N -1.023 119.206 120.200 0.050 0.000 2.274 251 E HA -0.210 4.140 4.350 0.000 0.000 0.194 251 E C 2.034 178.678 176.600 0.074 0.000 0.996 251 E CA 1.082 57.529 56.400 0.078 0.000 0.840 251 E CB 0.100 29.825 29.700 0.042 0.000 0.772 251 E HN 0.732 nan 8.360 nan 0.000 0.491 252 E N -0.138 120.094 120.200 0.052 0.000 2.340 252 E HA 0.161 4.511 4.350 0.000 0.000 0.194 252 E C 0.055 176.677 176.600 0.036 0.000 0.996 252 E CA 0.305 56.724 56.400 0.033 0.000 0.869 252 E CB 0.316 30.025 29.700 0.015 0.000 0.835 252 E HN 0.251 nan 8.360 nan 0.000 0.493 253 A N 0.417 123.274 122.820 0.062 0.000 2.492 253 A HA 0.326 4.646 4.320 0.000 0.000 0.236 253 A C -0.125 177.483 177.584 0.041 0.000 1.078 253 A CA 0.070 52.141 52.037 0.058 0.000 0.773 253 A CB 0.663 19.719 19.000 0.093 0.000 1.023 253 A HN 0.138 nan 8.150 nan 0.000 0.504 254 V N 2.533 122.456 119.914 0.015 0.000 3.087 254 V HA 0.431 4.551 4.120 0.000 0.000 0.306 254 V C -1.251 174.832 176.094 -0.018 0.000 1.187 254 V CA -1.050 61.244 62.300 -0.009 0.000 0.999 254 V CB 1.938 33.750 31.823 -0.017 0.000 1.049 254 V HN 0.792 nan 8.190 nan 0.000 0.431 255 L N 4.925 126.131 121.223 -0.029 0.000 2.410 255 L HA 0.322 4.662 4.340 0.000 0.000 0.273 255 L C 1.589 178.420 176.870 -0.065 0.000 1.144 255 L CA 1.048 55.849 54.840 -0.065 0.000 0.863 255 L CB 0.623 42.619 42.059 -0.104 0.000 1.140 255 L HN 1.037 nan 8.230 nan 0.000 0.463 256 T N -0.561 113.954 114.554 -0.064 0.000 3.021 256 T HA 0.378 4.728 4.350 0.000 0.000 0.245 256 T C 0.763 175.437 174.700 -0.043 0.000 1.028 256 T CA 0.419 62.489 62.100 -0.049 0.000 1.139 256 T CB 0.675 69.520 68.868 -0.038 0.000 0.884 256 T HN 0.674 nan 8.240 nan 0.000 0.457 257 G N -0.010 108.763 108.800 -0.045 0.000 2.506 257 G HA2 0.513 4.473 3.960 0.000 0.000 0.292 257 G HA3 0.513 4.473 3.960 0.000 0.000 0.292 257 G C -2.082 172.814 174.900 -0.007 0.000 1.425 257 G CA -0.615 44.479 45.100 -0.009 0.000 0.788 257 G HN 0.240 nan 8.290 nan 0.000 0.490 258 V N -0.081 119.862 119.914 0.048 0.000 2.667 258 V HA 0.872 4.992 4.120 0.000 0.000 0.308 258 V C 0.391 176.524 176.094 0.064 0.000 1.048 258 V CA -0.095 62.237 62.300 0.054 0.000 0.928 258 V CB 1.447 33.322 31.823 0.087 0.000 1.004 258 V HN 1.535 nan 8.190 nan 0.000 0.444 259 A N 2.581 125.434 122.820 0.055 0.000 2.435 259 A HA 0.974 5.294 4.320 0.000 0.000 0.304 259 A C -0.280 177.332 177.584 0.046 0.000 1.064 259 A CA -0.392 51.675 52.037 0.049 0.000 0.727 259 A CB 2.085 21.111 19.000 0.043 0.000 1.284 259 A HN 0.970 nan 8.150 nan 0.000 0.415 260 T N -1.276 113.300 114.554 0.036 0.000 2.903 260 T HA 0.726 5.076 4.350 0.000 0.000 0.299 260 T C -1.705 173.009 174.700 0.024 0.000 1.093 260 T CA -0.583 61.534 62.100 0.029 0.000 1.002 260 T CB 2.081 70.961 68.868 0.020 0.000 1.127 260 T HN 0.550 nan 8.240 nan 0.000 0.488 261 D N 0.870 121.282 120.400 0.021 0.000 2.763 261 D HA 0.362 5.002 4.640 0.000 0.000 0.235 261 D C -0.299 176.006 176.300 0.009 0.000 1.334 261 D CA -0.664 53.346 54.000 0.016 0.000 0.950 261 D CB 1.759 42.572 40.800 0.020 0.000 1.433 261 D HN 0.656 nan 8.370 nan 0.000 0.580 262 K N 0.260 120.664 120.400 0.005 0.000 2.478 262 K HA 0.201 4.521 4.320 0.000 0.000 0.205 262 K C 0.797 177.397 176.600 -0.000 0.000 1.033 262 K CA -0.201 56.085 56.287 -0.001 0.000 1.091 262 K CB 0.241 32.739 32.500 -0.003 0.000 0.844 262 K HN 0.088 nan 8.250 nan 0.000 0.507 263 S N -0.849 114.855 115.700 0.007 0.000 2.597 263 S HA 0.211 4.681 4.470 0.000 0.000 0.224 263 S C -0.122 174.488 174.600 0.015 0.000 0.955 263 S CA -0.567 57.640 58.200 0.013 0.000 0.933 263 S CB -0.171 63.041 63.200 0.019 0.000 0.788 263 S HN 0.303 nan 8.310 nan 0.000 0.488 264 E N 0.505 120.708 120.200 0.004 0.000 2.256 264 E HA 0.755 5.105 4.350 0.000 0.000 0.267 264 E C -0.713 175.866 176.600 -0.035 0.000 0.892 264 E CA -0.732 55.670 56.400 0.003 0.000 0.775 264 E CB 2.163 31.869 29.700 0.009 0.000 1.207 264 E HN 0.403 nan 8.360 nan 0.000 0.420 265 A N 2.541 125.340 122.820 -0.035 0.000 2.269 265 A HA 0.594 4.914 4.320 0.000 0.000 0.319 265 A C -0.773 176.720 177.584 -0.152 0.000 1.110 265 A CA -0.449 51.511 52.037 -0.129 0.000 0.847 265 A CB 0.956 19.924 19.000 -0.054 0.000 1.161 265 A HN 0.476 nan 8.150 nan 0.000 0.497 266 K N 1.137 121.381 120.400 -0.260 0.000 2.507 266 K HA 0.586 4.906 4.320 0.000 0.000 0.252 266 K C -1.852 174.544 176.600 -0.340 0.000 0.943 266 K CA -0.370 55.757 56.287 -0.267 0.000 0.808 266 K CB 1.624 34.005 32.500 -0.198 0.000 1.142 266 K HN 0.443 nan 8.250 nan 0.000 0.426 267 V N 2.737 122.317 119.914 -0.557 0.000 2.581 267 V HA 0.484 4.604 4.120 0.000 0.000 0.303 267 V C -0.508 175.299 176.094 -0.478 0.000 1.041 267 V CA -0.597 61.361 62.300 -0.569 0.000 0.907 267 V CB 2.021 33.273 31.823 -0.952 0.000 0.994 267 V HN 0.853 nan 8.190 nan 0.000 0.442 268 T N 3.221 117.629 114.554 -0.244 0.000 2.890 268 T HA 0.421 4.771 4.350 0.000 0.000 0.295 268 T C -0.587 174.031 174.700 -0.137 0.000 0.993 268 T CA -0.347 61.661 62.100 -0.155 0.000 0.979 268 T CB 1.456 70.264 68.868 -0.100 0.000 0.967 268 T HN 0.325 nan 8.240 nan 0.000 0.441 269 V N 5.533 125.338 119.914 -0.182 0.000 2.385 269 V HA 0.413 4.533 4.120 0.000 0.000 0.269 269 V C 0.049 176.029 176.094 -0.190 0.000 1.043 269 V CA -0.618 61.491 62.300 -0.317 0.000 0.906 269 V CB 0.580 31.998 31.823 -0.674 0.000 0.995 269 V HN 0.714 nan 8.190 nan 0.000 0.467 270 L N 3.719 124.893 121.223 -0.082 0.000 2.334 270 L HA 0.732 5.072 4.340 0.000 0.000 0.275 270 L C 1.133 178.047 176.870 0.073 0.000 1.036 270 L CA -0.323 54.517 54.840 0.001 0.000 0.807 270 L CB 1.472 43.545 42.059 0.023 0.000 1.231 270 L HN 0.857 nan 8.230 nan 0.000 0.438 271 G N 3.025 111.866 108.800 0.069 0.000 2.298 271 G HA2 -0.246 3.714 3.960 0.000 0.000 0.287 271 G HA3 -0.246 3.714 3.960 0.000 0.000 0.287 271 G C -0.305 174.683 174.900 0.147 0.000 1.075 271 G CA -0.312 44.848 45.100 0.099 0.000 0.960 271 G HN 0.432 nan 8.290 nan 0.000 0.502 272 I N 1.542 122.184 120.570 0.121 0.000 2.342 272 I HA 0.336 4.506 4.170 0.000 0.000 0.291 272 I C 1.245 177.426 176.117 0.107 0.000 1.010 272 I CA -0.340 61.053 61.300 0.155 0.000 1.308 272 I CB 1.480 39.538 38.000 0.097 0.000 1.400 272 I HN 0.396 nan 8.210 nan 0.000 0.488 273 S N 2.996 118.762 115.700 0.110 0.000 2.549 273 S HA 0.047 4.517 4.470 0.000 0.000 0.283 273 S C 0.039 174.680 174.600 0.067 0.000 1.320 273 S CA -0.747 57.498 58.200 0.075 0.000 1.058 273 S CB 1.031 64.270 63.200 0.064 0.000 0.882 273 S HN 0.581 nan 8.310 nan 0.000 0.498 274 D N 2.263 122.694 120.400 0.051 0.000 2.688 274 D HA 0.380 5.020 4.640 0.000 0.000 0.228 274 D C 0.210 176.534 176.300 0.041 0.000 1.116 274 D CA 0.137 54.164 54.000 0.045 0.000 1.023 274 D CB -0.686 40.135 40.800 0.036 0.000 1.100 274 D HN 0.804 nan 8.370 nan 0.000 0.487 275 K N 1.219 121.647 120.400 0.047 0.000 2.395 275 K HA 0.705 5.025 4.320 0.000 0.000 0.247 275 K C -2.762 173.865 176.600 0.046 0.000 0.973 275 K CA -1.581 54.731 56.287 0.040 0.000 0.828 275 K CB 0.012 32.534 32.500 0.037 0.000 1.272 275 K HN 0.042 nan 8.250 nan 0.000 0.439 276 P HA 0.261 nan 4.420 nan 0.000 0.268 276 P C 1.066 178.395 177.300 0.048 0.000 1.208 276 P CA 1.800 64.924 63.100 0.040 0.000 0.777 276 P CB 0.742 32.461 31.700 0.030 0.000 0.875 277 G N 1.103 109.936 108.800 0.055 0.000 2.284 277 G HA2 -0.282 3.678 3.960 0.000 0.000 0.247 277 G HA3 -0.282 3.678 3.960 0.000 0.000 0.247 277 G C 1.195 176.146 174.900 0.085 0.000 1.012 277 G CA 0.131 45.269 45.100 0.063 0.000 0.618 277 G HN 0.523 nan 8.290 nan 0.000 0.521 278 E N 0.698 120.954 120.200 0.094 0.000 2.106 278 E HA -0.001 4.349 4.350 0.000 0.000 0.192 278 E C 2.912 179.585 176.600 0.121 0.000 0.984 278 E CA 1.469 57.945 56.400 0.127 0.000 0.806 278 E CB -0.547 29.230 29.700 0.129 0.000 0.750 278 E HN 0.853 nan 8.360 nan 0.000 0.458 279 A N 1.726 124.615 122.820 0.115 0.000 1.908 279 A HA -0.136 4.184 4.320 0.000 0.000 0.218 279 A C 2.460 180.170 177.584 0.210 0.000 1.181 279 A CA 2.104 54.241 52.037 0.167 0.000 0.627 279 A CB -0.604 18.522 19.000 0.210 0.000 0.818 279 A HN 0.274 nan 8.150 nan 0.000 0.445 280 A N -0.436 122.477 122.820 0.156 0.000 1.908 280 A HA -0.032 4.288 4.320 0.000 0.000 0.218 280 A C 2.399 180.052 177.584 0.115 0.000 1.181 280 A CA 3.068 55.187 52.037 0.137 0.000 0.627 280 A CB -1.006 18.048 19.000 0.091 0.000 0.818 280 A HN 0.759 nan 8.150 nan 0.000 0.445 281 K N -0.632 119.836 120.400 0.114 0.000 2.063 281 K HA -0.009 4.311 4.320 0.000 0.000 0.208 281 K C 2.066 178.740 176.600 0.123 0.000 1.048 281 K CA 1.802 58.172 56.287 0.140 0.000 0.928 281 K CB -1.496 31.130 32.500 0.209 0.000 0.713 281 K HN 0.332 nan 8.250 nan 0.000 0.442 282 V N -0.234 119.668 119.914 -0.021 0.000 2.270 282 V HA -0.127 3.993 4.120 0.000 0.000 0.245 282 V C 2.389 178.227 176.094 -0.428 0.000 1.043 282 V CA 1.880 63.965 62.300 -0.359 0.000 1.014 282 V CB -0.592 30.730 31.823 -0.835 0.000 0.645 282 V HN 0.596 nan 8.190 nan 0.000 0.447 283 F N -0.393 119.496 119.950 -0.102 0.000 2.512 283 F HA 0.065 4.592 4.527 0.000 0.000 0.296 283 F C 2.426 178.178 175.800 -0.081 0.000 1.110 283 F CA 0.651 58.564 58.000 -0.145 0.000 1.446 283 F CB -0.255 38.659 39.000 -0.144 0.000 1.092 283 F HN 0.010 nan 8.300 nan 0.000 0.554 284 R N 1.735 122.298 120.500 0.105 0.000 2.070 284 R HA -0.091 4.249 4.340 0.000 0.000 0.233 284 R C 2.234 178.559 176.300 0.041 0.000 1.137 284 R CA 1.840 57.981 56.100 0.068 0.000 0.945 284 R CB -1.212 29.125 30.300 0.062 0.000 0.845 284 R HN 0.152 nan 8.270 nan 0.000 0.430 285 A N 0.651 123.491 122.820 0.033 0.000 1.927 285 A HA -0.166 4.154 4.320 0.000 0.000 0.220 285 A C 2.390 179.980 177.584 0.010 0.000 1.185 285 A CA 1.927 53.982 52.037 0.030 0.000 0.639 285 A CB -0.754 18.281 19.000 0.058 0.000 0.820 285 A HN 0.383 nan 8.150 nan 0.000 0.451 286 L N -1.268 119.938 121.223 -0.027 0.000 2.072 286 L HA -0.103 4.237 4.340 0.000 0.000 0.205 286 L C 3.106 179.979 176.870 0.004 0.000 1.079 286 L CA 0.892 55.709 54.840 -0.038 0.000 0.752 286 L CB -0.551 41.419 42.059 -0.149 0.000 0.906 286 L HN 0.423 nan 8.230 nan 0.000 0.436 287 A N -0.003 122.831 122.820 0.023 0.000 1.902 287 A HA -0.235 4.085 4.320 0.000 0.000 0.217 287 A C 1.914 179.512 177.584 0.022 0.000 1.181 287 A CA 2.000 54.053 52.037 0.026 0.000 0.623 287 A CB -0.547 18.473 19.000 0.032 0.000 0.818 287 A HN 0.348 nan 8.150 nan 0.000 0.443 288 D N -0.039 120.375 120.400 0.023 0.000 2.218 288 D HA -0.017 4.623 4.640 0.000 0.000 0.204 288 D C 1.847 178.160 176.300 0.021 0.000 0.976 288 D CA 1.392 55.404 54.000 0.021 0.000 0.853 288 D CB -0.234 40.580 40.800 0.022 0.000 0.939 288 D HN 0.456 nan 8.370 nan 0.000 0.481 289 A N 0.113 122.947 122.820 0.022 0.000 2.251 289 A HA 0.041 4.361 4.320 0.000 0.000 0.209 289 A C 0.574 178.174 177.584 0.027 0.000 1.187 289 A CA 0.211 52.263 52.037 0.025 0.000 0.823 289 A CB -0.207 18.810 19.000 0.028 0.000 0.846 289 A HN 0.195 nan 8.150 nan 0.000 0.486 290 E N -3.235 116.981 120.200 0.026 0.000 2.868 290 E HA -0.253 4.097 4.350 0.000 0.000 0.278 290 E C 0.195 176.818 176.600 0.038 0.000 1.009 290 E CA 0.390 56.806 56.400 0.028 0.000 0.856 290 E CB -2.776 26.939 29.700 0.026 0.000 1.428 290 E HN 0.907 nan 8.360 nan 0.000 0.423 291 I N 0.980 121.575 120.570 0.043 0.000 2.505 291 I HA 0.165 4.335 4.170 0.000 0.000 0.287 291 I C 0.723 176.878 176.117 0.064 0.000 1.104 291 I CA 0.254 61.594 61.300 0.067 0.000 1.387 291 I CB 0.012 38.062 38.000 0.084 0.000 1.404 291 I HN 0.155 nan 8.210 nan 0.000 0.528 292 N N 4.881 123.627 118.700 0.076 0.000 2.475 292 N HA 0.475 5.215 4.740 0.000 0.000 0.267 292 N C -0.461 175.109 175.510 0.101 0.000 1.169 292 N CA -0.076 53.015 53.050 0.069 0.000 0.947 292 N CB 1.044 39.569 38.487 0.063 0.000 1.061 292 N HN 0.849 nan 8.380 nan 0.000 0.466 293 I N -0.294 120.321 120.570 0.075 0.000 2.330 293 I HA 0.294 4.464 4.170 0.000 0.000 0.289 293 I C 0.458 176.625 176.117 0.082 0.000 1.001 293 I CA -0.402 60.964 61.300 0.111 0.000 1.193 293 I CB 1.672 39.702 38.000 0.049 0.000 1.345 293 I HN 0.424 nan 8.210 nan 0.000 0.461 294 D N 5.449 125.917 120.400 0.114 0.000 2.197 294 D HA 0.098 4.738 4.640 0.000 0.000 0.212 294 D C 0.482 176.818 176.300 0.059 0.000 0.963 294 D CA 0.922 54.966 54.000 0.073 0.000 0.864 294 D CB 0.361 41.204 40.800 0.073 0.000 1.009 294 D HN 0.670 nan 8.370 nan 0.000 0.479 295 M N 0.294 119.949 119.600 0.091 0.000 2.470 295 M HA 0.475 4.955 4.480 0.000 0.000 0.285 295 M C -2.218 174.158 176.300 0.126 0.000 1.213 295 M CA -0.763 54.580 55.300 0.071 0.000 0.901 295 M CB 2.409 35.040 32.600 0.052 0.000 1.718 295 M HN -0.239 nan 8.290 nan 0.000 0.469 296 V N 4.469 124.433 119.914 0.083 0.000 2.638 296 V HA 0.693 4.813 4.120 0.000 0.000 0.306 296 V C -1.361 174.787 176.094 0.089 0.000 1.052 296 V CA -0.636 61.746 62.300 0.137 0.000 0.885 296 V CB 2.018 33.859 31.823 0.030 0.000 0.999 296 V HN 0.876 nan 8.190 nan 0.000 0.424 297 L N 3.820 125.113 121.223 0.117 0.000 2.436 297 L HA 0.699 5.039 4.340 0.000 0.000 0.268 297 L C -0.905 176.009 176.870 0.073 0.000 0.974 297 L CA 0.014 54.894 54.840 0.067 0.000 0.826 297 L CB 2.013 44.097 42.059 0.041 0.000 1.291 297 L HN 0.790 nan 8.230 nan 0.000 0.406 298 Q N 3.913 123.744 119.800 0.051 0.000 2.280 298 Q HA 0.335 4.675 4.340 0.000 0.000 0.259 298 Q C -1.802 174.215 176.000 0.028 0.000 0.964 298 Q CA -0.622 55.209 55.803 0.047 0.000 0.844 298 Q CB 1.852 30.629 28.738 0.065 0.000 1.334 298 Q HN 0.672 nan 8.270 nan 0.000 0.423 299 N N 1.051 119.763 118.700 0.021 0.000 2.478 299 N HA 0.393 5.133 4.740 0.000 0.000 0.275 299 N C -0.365 175.155 175.510 0.017 0.000 1.221 299 N CA -0.181 52.878 53.050 0.015 0.000 0.979 299 N CB 1.475 39.968 38.487 0.010 0.000 1.202 299 N HN 0.483 nan 8.380 nan 0.000 0.564 300 V N 0.070 119.992 119.914 0.014 0.000 2.901 300 V HA 0.216 4.336 4.120 0.000 0.000 0.307 300 V C 0.859 176.963 176.094 0.017 0.000 1.084 300 V CA -0.732 61.577 62.300 0.015 0.000 1.184 300 V CB -0.268 31.562 31.823 0.012 0.000 0.941 300 V HN 0.689 nan 8.190 nan 0.000 0.493 301 S N 3.062 118.774 115.700 0.020 0.000 2.608 301 S HA 0.356 4.826 4.470 0.000 0.000 0.261 301 S C 0.378 174.989 174.600 0.019 0.000 1.314 301 S CA 0.148 58.361 58.200 0.022 0.000 0.992 301 S CB 1.111 64.326 63.200 0.026 0.000 0.935 301 S HN 1.491 nan 8.310 nan 0.000 0.564 302 S N -0.257 115.455 115.700 0.020 0.000 2.580 302 S HA 0.206 4.676 4.470 0.000 0.000 0.274 302 S C 1.346 175.956 174.600 0.016 0.000 1.329 302 S CA -0.381 57.830 58.200 0.018 0.000 1.036 302 S CB 0.461 63.672 63.200 0.019 0.000 0.919 302 S HN 1.234 nan 8.310 nan 0.000 0.515 303 V N 2.785 122.707 119.914 0.014 0.000 2.548 303 V HA -0.023 4.097 4.120 0.000 0.000 0.249 303 V C 2.055 178.157 176.094 0.013 0.000 1.055 303 V CA 1.723 64.031 62.300 0.013 0.000 1.065 303 V CB -0.987 30.843 31.823 0.011 0.000 0.681 303 V HN 0.932 nan 8.190 nan 0.000 0.462 304 E N 0.315 120.524 120.200 0.014 0.000 2.079 304 E HA -0.130 4.221 4.350 0.000 0.000 0.191 304 E C 1.630 178.239 176.600 0.016 0.000 0.961 304 E CA 1.154 57.562 56.400 0.013 0.000 0.823 304 E CB -0.598 29.109 29.700 0.012 0.000 0.789 304 E HN 0.508 nan 8.360 nan 0.000 0.459 305 D N 1.079 121.490 120.400 0.018 0.000 2.117 305 D HA -0.002 4.638 4.640 0.000 0.000 0.198 305 D C 1.336 177.650 176.300 0.024 0.000 0.982 305 D CA 2.161 56.174 54.000 0.022 0.000 0.828 305 D CB -0.290 40.525 40.800 0.025 0.000 0.967 305 D HN 0.498 nan 8.370 nan 0.000 0.464 306 G N 0.382 109.196 108.800 0.024 0.000 2.136 306 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 306 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 306 G C 0.461 175.381 174.900 0.033 0.000 0.989 306 G CA 0.885 46.001 45.100 0.026 0.000 0.682 306 G HN 0.621 nan 8.290 nan 0.000 0.522 307 T N -2.922 111.653 114.554 0.035 0.000 2.924 307 T HA 0.820 5.170 4.350 0.000 0.000 0.291 307 T C -0.317 174.405 174.700 0.038 0.000 1.045 307 T CA 0.342 62.468 62.100 0.044 0.000 1.015 307 T CB 3.141 72.041 68.868 0.053 0.000 1.103 307 T HN 0.877 nan 8.240 nan 0.000 0.496 308 T N -0.173 114.405 114.554 0.040 0.000 2.804 308 T HA 0.565 4.915 4.350 0.000 0.000 0.290 308 T C -1.886 172.828 174.700 0.023 0.000 1.099 308 T CA -0.692 61.426 62.100 0.030 0.000 1.011 308 T CB 1.624 70.509 68.868 0.030 0.000 1.291 308 T HN 0.754 nan 8.240 nan 0.000 0.523 309 D N 1.388 121.795 120.400 0.012 0.000 2.350 309 D HA 0.514 5.154 4.640 0.000 0.000 0.245 309 D C -0.608 175.690 176.300 -0.004 0.000 1.036 309 D CA -0.252 53.744 54.000 -0.007 0.000 0.848 309 D CB 1.772 42.567 40.800 -0.009 0.000 1.307 309 D HN 0.452 nan 8.370 nan 0.000 0.469 310 I N 1.188 121.741 120.570 -0.028 0.000 2.389 310 I HA 0.197 4.367 4.170 0.000 0.000 0.288 310 I C -0.144 175.996 176.117 0.040 0.000 0.999 310 I CA -0.378 60.935 61.300 0.022 0.000 1.129 310 I CB 1.848 39.849 38.000 0.002 0.000 1.288 310 I HN 0.010 nan 8.210 nan 0.000 0.444 311 T N 6.790 121.391 114.554 0.079 0.000 2.823 311 T HA 0.642 4.992 4.350 0.000 0.000 0.279 311 T C -0.589 174.222 174.700 0.185 0.000 0.998 311 T CA -0.348 61.777 62.100 0.043 0.000 0.994 311 T CB 0.917 69.775 68.868 -0.017 0.000 0.960 311 T HN 0.394 nan 8.240 nan 0.000 0.448 312 F N -0.016 119.959 119.950 0.041 0.000 2.588 312 F HA 0.824 5.351 4.527 0.000 0.000 0.314 312 F C 0.045 175.876 175.800 0.051 0.000 1.069 312 F CA -1.202 56.848 58.000 0.084 0.000 0.931 312 F CB 1.044 40.157 39.000 0.188 0.000 1.260 312 F HN 0.489 nan 8.300 nan 0.000 0.465 313 T N -0.140 114.510 114.554 0.159 0.000 2.895 313 T HA 0.714 5.064 4.350 0.000 0.000 0.283 313 T C -0.407 174.425 174.700 0.220 0.000 1.014 313 T CA -0.589 61.551 62.100 0.066 0.000 1.037 313 T CB 1.063 69.956 68.868 0.040 0.000 1.006 313 T HN 1.338 nan 8.240 nan 0.000 0.468 314 C N 0.232 119.628 119.300 0.159 0.000 3.171 314 C HA 0.842 5.302 4.460 0.000 0.000 0.308 314 C C -3.069 171.992 174.990 0.118 0.000 1.334 314 C CA -2.575 56.561 59.018 0.197 0.000 1.473 314 C CB 0.902 28.828 27.740 0.310 0.000 1.866 314 C HN 0.644 nan 8.230 nan 0.000 0.465 315 P HA 0.134 nan 4.420 nan 0.000 0.265 315 P C 0.690 178.045 177.300 0.090 0.000 1.187 315 P CA 0.458 63.605 63.100 0.080 0.000 0.766 315 P CB 0.396 32.140 31.700 0.073 0.000 0.820 316 R N 1.636 122.178 120.500 0.071 0.000 2.127 316 R HA -0.127 4.213 4.340 0.000 0.000 0.238 316 R C 2.001 178.367 176.300 0.110 0.000 1.134 316 R CA 2.030 58.184 56.100 0.090 0.000 0.975 316 R CB -0.657 29.676 30.300 0.056 0.000 0.865 316 R HN 0.603 nan 8.270 nan 0.000 0.447 317 S N 0.410 116.158 115.700 0.081 0.000 2.481 317 S HA -0.070 4.400 4.470 0.000 0.000 0.231 317 S C 0.901 175.545 174.600 0.073 0.000 0.996 317 S CA 1.037 59.278 58.200 0.069 0.000 0.942 317 S CB 0.123 63.355 63.200 0.052 0.000 0.768 317 S HN 0.189 nan 8.310 nan 0.000 0.520 318 D N 1.304 121.760 120.400 0.093 0.000 2.367 318 D HA 0.227 4.867 4.640 0.000 0.000 0.207 318 D C 1.999 178.371 176.300 0.119 0.000 1.034 318 D CA 0.681 54.740 54.000 0.099 0.000 0.861 318 D CB -0.579 40.289 40.800 0.114 0.000 0.943 318 D HN 0.485 nan 8.370 nan 0.000 0.515 319 G N 1.101 109.998 108.800 0.163 0.000 2.442 319 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 319 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 319 G C 1.665 176.522 174.900 -0.071 0.000 1.141 319 G CA 0.719 45.961 45.100 0.236 0.000 0.763 319 G HN 0.227 nan 8.290 nan 0.000 0.554 320 R N 0.057 120.508 120.500 -0.081 0.000 2.088 320 R HA -0.037 4.303 4.340 0.000 0.000 0.232 320 R C 2.789 179.028 176.300 -0.103 0.000 1.136 320 R CA 1.557 57.563 56.100 -0.156 0.000 0.926 320 R CB -0.291 29.971 30.300 -0.063 0.000 0.837 320 R HN 0.239 nan 8.270 nan 0.000 0.429 321 R N -0.332 120.152 120.500 -0.026 0.000 2.081 321 R HA -0.085 4.255 4.340 0.000 0.000 0.235 321 R C 2.324 178.638 176.300 0.023 0.000 1.131 321 R CA 1.245 57.346 56.100 0.001 0.000 0.960 321 R CB -0.392 29.922 30.300 0.023 0.000 0.856 321 R HN 0.338 nan 8.270 nan 0.000 0.436 322 A N 0.995 123.852 122.820 0.062 0.000 1.948 322 A HA -0.196 4.124 4.320 0.000 0.000 0.220 322 A C 2.141 179.787 177.584 0.103 0.000 1.177 322 A CA 1.406 53.524 52.037 0.136 0.000 0.636 322 A CB -0.330 18.834 19.000 0.274 0.000 0.815 322 A HN 0.151 nan 8.150 nan 0.000 0.449 323 M N -0.733 118.864 119.600 -0.005 0.000 2.200 323 M HA -0.099 4.381 4.480 0.000 0.000 0.265 323 M C 1.962 178.255 176.300 -0.012 0.000 1.066 323 M CA 1.456 56.726 55.300 -0.050 0.000 1.127 323 M CB -1.205 31.243 32.600 -0.254 0.000 1.379 323 M HN 0.557 nan 8.290 nan 0.000 0.420 324 E N 0.136 120.322 120.200 -0.023 0.000 2.051 324 E HA -0.185 4.165 4.350 0.000 0.000 0.192 324 E C 1.950 178.570 176.600 0.035 0.000 0.991 324 E CA 1.021 57.420 56.400 -0.002 0.000 0.799 324 E CB -0.004 29.690 29.700 -0.010 0.000 0.748 324 E HN 0.299 nan 8.360 nan 0.000 0.449 325 I N 0.911 121.510 120.570 0.049 0.000 2.226 325 I HA -0.236 3.934 4.170 0.000 0.000 0.245 325 I C 2.338 178.528 176.117 0.123 0.000 1.100 325 I CA 1.394 62.736 61.300 0.070 0.000 1.374 325 I CB -0.990 37.048 38.000 0.064 0.000 1.057 325 I HN 0.162 nan 8.210 nan 0.000 0.413 326 L N -0.242 121.074 121.223 0.155 0.000 2.179 326 L HA -0.105 4.235 4.340 0.000 0.000 0.208 326 L C 2.542 179.601 176.870 0.315 0.000 1.096 326 L CA 0.779 55.788 54.840 0.280 0.000 0.779 326 L CB -0.496 41.678 42.059 0.192 0.000 0.922 326 L HN 0.116 nan 8.230 nan 0.000 0.443 327 K N 0.754 121.258 120.400 0.173 0.000 2.057 327 K HA -0.133 4.187 4.320 0.000 0.000 0.206 327 K C 2.059 178.708 176.600 0.080 0.000 1.050 327 K CA 1.270 57.635 56.287 0.130 0.000 0.935 327 K CB -0.038 32.502 32.500 0.066 0.000 0.715 327 K HN 0.303 nan 8.250 nan 0.000 0.439 328 K N 0.325 120.760 120.400 0.058 0.000 2.148 328 K HA -0.074 4.246 4.320 0.000 0.000 0.204 328 K C 1.930 178.516 176.600 -0.023 0.000 1.050 328 K CA 0.750 57.045 56.287 0.014 0.000 0.942 328 K CB -0.024 32.483 32.500 0.013 0.000 0.724 328 K HN -0.068 nan 8.250 nan 0.000 0.446 329 L N 1.294 122.525 121.223 0.013 0.000 2.313 329 L HA -0.058 4.282 4.340 0.000 0.000 0.214 329 L C 2.401 179.004 176.870 -0.444 0.000 1.119 329 L CA 1.414 56.179 54.840 -0.124 0.000 0.809 329 L CB -0.536 41.566 42.059 0.072 0.000 0.933 329 L HN 0.210 nan 8.230 nan 0.000 0.449 330 Q N -0.155 119.533 119.800 -0.186 0.000 2.046 330 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 330 Q C 1.163 177.005 176.000 -0.262 0.000 0.975 330 Q CA 1.252 56.861 55.803 -0.325 0.000 0.836 330 Q CB 0.163 28.994 28.738 0.155 0.000 0.896 330 Q HN 0.339 nan 8.270 nan 0.000 0.428 331 V N 2.124 121.958 119.914 -0.134 0.000 3.387 331 V HA -0.013 4.107 4.120 0.000 0.000 0.353 331 V C 0.523 176.540 176.094 -0.129 0.000 1.193 331 V CA 0.695 62.935 62.300 -0.101 0.000 1.379 331 V CB -0.089 31.704 31.823 -0.049 0.000 1.157 331 V HN 0.310 nan 8.190 nan 0.000 0.431 332 Q N 0.243 119.920 119.800 -0.205 0.000 2.063 332 Q HA 0.259 4.599 4.340 0.000 0.000 0.245 332 Q C 1.398 177.266 176.000 -0.221 0.000 0.828 332 Q CA 0.532 56.223 55.803 -0.186 0.000 1.089 332 Q CB 1.154 29.784 28.738 -0.180 0.000 1.232 332 Q HN 0.693 nan 8.270 nan 0.000 0.445 333 G N 1.349 110.011 108.800 -0.231 0.000 2.155 333 G HA2 -0.373 3.587 3.960 0.000 0.000 0.257 333 G HA3 -0.373 3.587 3.960 0.000 0.000 0.257 333 G C 0.751 175.500 174.900 -0.253 0.000 0.983 333 G CA 0.878 45.863 45.100 -0.191 0.000 0.676 333 G HN 0.458 nan 8.290 nan 0.000 0.528 334 N N -0.802 117.598 118.700 -0.500 0.000 2.309 334 N HA 0.229 4.969 4.740 0.000 0.000 0.182 334 N C 0.598 175.947 175.510 -0.270 0.000 1.018 334 N CA 1.811 54.509 53.050 -0.586 0.000 0.876 334 N CB -0.045 37.706 38.487 -1.228 0.000 0.972 334 N HN 0.906 nan 8.380 nan 0.000 0.434 335 W N -3.645 117.653 121.300 -0.004 0.000 3.059 335 W HA 0.322 4.982 4.660 -0.000 0.000 0.329 335 W C 0.593 177.112 176.519 0.001 0.000 1.246 335 W CA -0.763 56.581 57.345 -0.001 0.000 1.190 335 W CB 0.021 29.480 29.460 -0.002 0.000 1.423 335 W HN -0.259 nan 8.180 nan 0.000 0.571 336 T N -2.353 112.370 114.554 0.283 0.000 3.014 336 T HA 0.182 4.533 4.350 0.000 0.000 0.263 336 T C 0.161 174.963 174.700 0.169 0.000 1.078 336 T CA 1.270 63.466 62.100 0.160 0.000 1.135 336 T CB -0.101 68.831 68.868 0.106 0.000 0.895 336 T HN 0.518 nan 8.240 nan 0.000 0.480 337 N N -0.894 117.941 118.700 0.224 0.000 2.745 337 N HA 0.469 5.209 4.740 0.000 0.000 0.256 337 N C -2.302 173.296 175.510 0.146 0.000 1.268 337 N CA -0.766 52.384 53.050 0.167 0.000 0.887 337 N CB 2.362 40.902 38.487 0.089 0.000 1.575 337 N HN -0.044 nan 8.380 nan 0.000 0.496 338 V N 2.526 122.514 119.914 0.123 0.000 2.448 338 V HA 0.554 4.674 4.120 0.000 0.000 0.295 338 V C -0.733 175.388 176.094 0.044 0.000 1.025 338 V CA -0.631 61.699 62.300 0.050 0.000 0.859 338 V CB 1.197 33.075 31.823 0.092 0.000 0.988 338 V HN 0.455 nan 8.190 nan 0.000 0.431 339 L N 4.432 125.663 121.223 0.013 0.000 2.334 339 L HA 0.621 4.961 4.340 0.000 0.000 0.272 339 L C -0.817 176.097 176.870 0.072 0.000 1.020 339 L CA -0.631 54.228 54.840 0.032 0.000 0.812 339 L CB 1.451 43.507 42.059 -0.005 0.000 1.264 339 L HN 0.660 nan 8.230 nan 0.000 0.439 340 Y N 1.460 121.720 120.300 -0.067 0.000 2.373 340 Y HA 0.566 5.116 4.550 -0.000 0.000 0.336 340 Y C -1.310 174.552 175.900 -0.064 0.000 0.979 340 Y CA -1.155 56.899 58.100 -0.077 0.000 1.080 340 Y CB 1.608 40.039 38.460 -0.048 0.000 1.190 340 Y HN 0.623 nan 8.280 nan 0.000 0.446 341 D N 4.161 124.152 120.400 -0.682 0.000 2.686 341 D HA 0.215 4.855 4.640 0.000 0.000 0.249 341 D C -1.010 174.884 176.300 -0.677 0.000 1.260 341 D CA -0.482 53.192 54.000 -0.543 0.000 0.910 341 D CB 1.126 41.761 40.800 -0.276 0.000 1.323 341 D HN 0.677 nan 8.370 nan 0.000 0.561 342 D N 1.891 121.937 120.400 -0.590 0.000 2.538 342 D HA 0.062 4.702 4.640 0.000 0.000 0.231 342 D C 0.339 176.537 176.300 -0.170 0.000 1.229 342 D CA 0.014 53.794 54.000 -0.366 0.000 0.828 342 D CB 0.228 40.875 40.800 -0.255 0.000 1.035 342 D HN 0.369 nan 8.370 nan 0.000 0.495 343 Q N 0.051 119.758 119.800 -0.155 0.000 2.139 343 Q HA 0.220 4.560 4.340 0.000 0.000 0.219 343 Q C -0.237 175.717 176.000 -0.076 0.000 0.805 343 Q CA -0.248 55.501 55.803 -0.089 0.000 1.024 343 Q CB 2.186 30.883 28.738 -0.069 0.000 1.163 343 Q HN 0.159 nan 8.270 nan 0.000 0.485 344 V N 0.485 120.342 119.914 -0.095 0.000 2.649 344 V HA 0.612 4.732 4.120 0.000 0.000 0.292 344 V C 0.190 176.258 176.094 -0.043 0.000 1.055 344 V CA 0.101 62.359 62.300 -0.069 0.000 1.023 344 V CB 1.201 32.974 31.823 -0.084 0.000 0.992 344 V HN 0.293 nan 8.190 nan 0.000 0.480 345 G N 4.466 113.251 108.800 -0.024 0.000 2.537 345 G HA2 0.623 4.583 3.960 0.000 0.000 0.323 345 G HA3 0.623 4.583 3.960 0.000 0.000 0.323 345 G C -1.257 173.645 174.900 0.004 0.000 1.207 345 G CA -0.775 44.319 45.100 -0.008 0.000 0.976 345 G HN 0.849 nan 8.290 nan 0.000 0.487 346 K N -0.100 120.309 120.400 0.015 0.000 2.443 346 K HA 0.626 4.946 4.320 0.000 0.000 0.252 346 K C -1.396 175.232 176.600 0.048 0.000 0.933 346 K CA -0.573 55.733 56.287 0.031 0.000 0.792 346 K CB 2.222 34.738 32.500 0.026 0.000 1.185 346 K HN 0.296 nan 8.250 nan 0.000 0.425 347 V N 2.208 122.170 119.914 0.079 0.000 2.656 347 V HA 0.556 4.676 4.120 0.000 0.000 0.307 347 V C -0.720 175.482 176.094 0.179 0.000 1.051 347 V CA -0.787 61.574 62.300 0.103 0.000 0.893 347 V CB 1.856 33.730 31.823 0.085 0.000 0.999 347 V HN 0.855 nan 8.190 nan 0.000 0.426 348 S N 3.414 119.208 115.700 0.157 0.000 2.595 348 S HA 0.810 5.280 4.470 0.000 0.000 0.281 348 S C -1.238 173.470 174.600 0.180 0.000 1.117 348 S CA -0.535 57.773 58.200 0.180 0.000 0.873 348 S CB 2.130 65.377 63.200 0.079 0.000 1.108 348 S HN 0.628 nan 8.310 nan 0.000 0.477 349 L N 2.471 123.824 121.223 0.216 0.000 2.341 349 L HA 0.813 5.153 4.340 0.000 0.000 0.278 349 L C -1.440 175.419 176.870 -0.017 0.000 1.005 349 L CA -0.405 54.473 54.840 0.063 0.000 0.818 349 L CB 1.511 43.607 42.059 0.062 0.000 1.259 349 L HN 0.484 nan 8.230 nan 0.000 0.418 350 V N 3.855 123.739 119.914 -0.050 0.000 2.656 350 V HA 0.996 5.116 4.120 0.000 0.000 0.307 350 V C 0.071 176.128 176.094 -0.062 0.000 1.051 350 V CA -0.089 62.186 62.300 -0.043 0.000 0.893 350 V CB 1.509 33.322 31.823 -0.016 0.000 0.999 350 V HN 1.012 nan 8.190 nan 0.000 0.426 351 G N 2.158 110.928 108.800 -0.049 0.000 2.433 351 G HA2 0.548 4.509 3.960 0.000 0.000 0.306 351 G HA3 0.548 4.509 3.960 0.000 0.000 0.306 351 G C 0.195 175.086 174.900 -0.014 0.000 1.627 351 G CA 0.143 45.219 45.100 -0.040 0.000 0.893 351 G HN 0.996 nan 8.290 nan 0.000 0.648 352 A N 0.583 123.402 122.820 -0.001 0.000 2.070 352 A HA 0.231 4.551 4.320 0.000 0.000 0.220 352 A C 2.617 180.233 177.584 0.053 0.000 1.159 352 A CA 2.663 54.711 52.037 0.017 0.000 0.656 352 A CB -0.568 18.438 19.000 0.011 0.000 0.800 352 A HN 1.912 nan 8.150 nan 0.000 0.453 353 G N 0.462 109.297 108.800 0.058 0.000 2.499 353 G HA2 -0.252 3.708 3.960 0.000 0.000 0.221 353 G HA3 -0.252 3.708 3.960 0.000 0.000 0.221 353 G C 1.494 176.516 174.900 0.204 0.000 1.109 353 G CA 1.315 46.489 45.100 0.123 0.000 0.749 353 G HN 0.783 nan 8.290 nan 0.000 0.568 354 M N -0.794 118.872 119.600 0.110 0.000 2.510 354 M HA 0.385 4.865 4.480 0.000 0.000 0.256 354 M C 2.143 178.497 176.300 0.089 0.000 1.132 354 M CA 0.971 56.339 55.300 0.113 0.000 1.105 354 M CB -0.022 32.606 32.600 0.046 0.000 1.375 354 M HN 0.046 nan 8.290 nan 0.000 0.477 355 K N 2.175 122.612 120.400 0.061 0.000 2.059 355 K HA -0.146 4.174 4.320 0.000 0.000 0.212 355 K C 0.461 177.064 176.600 0.006 0.000 1.050 355 K CA 2.034 58.336 56.287 0.024 0.000 0.927 355 K CB -0.067 32.442 32.500 0.014 0.000 0.714 355 K HN 0.578 nan 8.250 nan 0.000 0.447 356 S N -0.245 115.447 115.700 -0.014 0.000 2.474 356 S HA 0.246 4.716 4.470 0.000 0.000 0.224 356 S C -1.128 173.321 174.600 -0.251 0.000 1.209 356 S CA -0.917 57.220 58.200 -0.105 0.000 1.212 356 S CB 0.120 63.238 63.200 -0.136 0.000 1.137 356 S HN 0.300 nan 8.310 nan 0.000 0.446 357 H N 2.108 121.191 119.070 0.021 0.000 3.013 357 H HA 0.496 5.052 4.556 0.000 0.000 0.326 357 H C -2.764 172.587 175.328 0.038 0.000 0.973 357 H CA -1.044 55.023 56.048 0.032 0.000 1.369 357 H CB 1.911 31.701 29.762 0.046 0.000 1.598 357 H HN 0.302 nan 8.280 nan 0.000 0.518 358 P HA 0.234 nan 4.420 nan 0.000 0.278 358 P C 0.838 178.204 177.300 0.109 0.000 1.238 358 P CA 0.179 63.337 63.100 0.095 0.000 0.794 358 P CB 1.536 33.271 31.700 0.058 0.000 0.955 359 G N 0.672 109.529 108.800 0.095 0.000 2.213 359 G HA2 -0.286 3.674 3.960 0.000 0.000 0.226 359 G HA3 -0.286 3.674 3.960 0.000 0.000 0.226 359 G C 0.836 175.816 174.900 0.132 0.000 0.992 359 G CA 0.153 45.307 45.100 0.090 0.000 0.632 359 G HN 0.366 nan 8.290 nan 0.000 0.511 360 V N 1.382 121.407 119.914 0.186 0.000 2.295 360 V HA -0.181 3.939 4.120 0.000 0.000 0.246 360 V C 2.965 179.271 176.094 0.353 0.000 1.049 360 V CA 3.164 65.659 62.300 0.325 0.000 1.024 360 V CB -1.141 30.850 31.823 0.280 0.000 0.648 360 V HN 0.524 nan 8.190 nan 0.000 0.447 361 T N 0.490 115.161 114.554 0.196 0.000 2.759 361 T HA -0.176 4.174 4.350 0.000 0.000 0.269 361 T C 2.040 176.853 174.700 0.188 0.000 1.042 361 T CA 1.619 63.801 62.100 0.137 0.000 1.140 361 T CB -0.444 68.441 68.868 0.028 0.000 0.864 361 T HN 0.577 nan 8.240 nan 0.000 0.455 362 A N 1.333 124.242 122.820 0.148 0.000 1.873 362 A HA -0.090 4.230 4.320 0.000 0.000 0.215 362 A C 2.213 179.879 177.584 0.136 0.000 1.186 362 A CA 1.689 53.796 52.037 0.118 0.000 0.616 362 A CB -0.615 18.428 19.000 0.072 0.000 0.823 362 A HN 0.536 nan 8.150 nan 0.000 0.442 363 E N -1.396 118.886 120.200 0.137 0.000 2.110 363 E HA -0.175 4.175 4.350 0.000 0.000 0.193 363 E C 1.654 178.352 176.600 0.164 0.000 0.988 363 E CA 1.099 57.524 56.400 0.043 0.000 0.804 363 E CB -0.222 29.387 29.700 -0.151 0.000 0.745 363 E HN 0.669 nan 8.360 nan 0.000 0.458 364 F N 0.456 120.549 119.950 0.239 0.000 2.051 364 F HA -0.273 4.254 4.527 0.000 0.000 0.296 364 F C 2.055 177.934 175.800 0.131 0.000 1.122 364 F CA 1.326 59.486 58.000 0.268 0.000 1.201 364 F CB 0.032 39.152 39.000 0.200 0.000 0.978 364 F HN 0.057 nan 8.300 nan 0.000 0.472 365 M N 0.021 119.897 119.600 0.460 0.000 2.296 365 M HA -0.131 4.349 4.480 0.000 0.000 0.265 365 M C 1.832 178.216 176.300 0.141 0.000 1.064 365 M CA 1.320 56.795 55.300 0.293 0.000 1.109 365 M CB -1.389 31.328 32.600 0.195 0.000 1.396 365 M HN 0.305 nan 8.290 nan 0.000 0.430 366 E N 0.588 120.850 120.200 0.102 0.000 2.076 366 E HA -0.019 4.331 4.350 0.000 0.000 0.190 366 E C 2.225 178.829 176.600 0.006 0.000 0.979 366 E CA 0.965 57.389 56.400 0.039 0.000 0.807 366 E CB -0.077 29.632 29.700 0.016 0.000 0.761 366 E HN 0.482 nan 8.360 nan 0.000 0.454 367 A N 1.479 124.291 122.820 -0.014 0.000 1.873 367 A HA -0.218 4.102 4.320 0.000 0.000 0.218 367 A C 2.181 179.739 177.584 -0.043 0.000 1.193 367 A CA 1.365 53.371 52.037 -0.052 0.000 0.629 367 A CB -0.762 18.186 19.000 -0.087 0.000 0.826 367 A HN 0.154 nan 8.150 nan 0.000 0.447 368 L N -1.391 119.810 121.223 -0.036 0.000 2.109 368 L HA -0.114 4.226 4.340 0.000 0.000 0.207 368 L C 2.775 179.650 176.870 0.008 0.000 1.086 368 L CA 1.394 56.224 54.840 -0.016 0.000 0.760 368 L CB -0.629 41.435 42.059 0.010 0.000 0.910 368 L HN 0.512 nan 8.230 nan 0.000 0.437 369 R N 0.833 121.346 120.500 0.021 0.000 2.083 369 R HA -0.210 4.130 4.340 0.000 0.000 0.237 369 R C 1.634 177.937 176.300 0.005 0.000 1.137 369 R CA 2.196 58.307 56.100 0.019 0.000 0.951 369 R CB -0.211 30.103 30.300 0.024 0.000 0.851 369 R HN 0.285 nan 8.270 nan 0.000 0.434 370 D N 0.107 120.505 120.400 -0.003 0.000 2.263 370 D HA -0.107 4.533 4.640 0.000 0.000 0.208 370 D C 1.408 177.702 176.300 -0.010 0.000 0.971 370 D CA 1.252 55.247 54.000 -0.009 0.000 0.867 370 D CB 0.199 40.988 40.800 -0.018 0.000 0.929 370 D HN 0.338 nan 8.370 nan 0.000 0.492 371 V N -2.071 117.837 119.914 -0.010 0.000 3.177 371 V HA 0.209 4.329 4.120 0.000 0.000 0.342 371 V C 0.460 176.551 176.094 -0.005 0.000 1.379 371 V CA -0.484 61.810 62.300 -0.009 0.000 1.191 371 V CB -0.707 31.108 31.823 -0.014 0.000 1.167 371 V HN 0.172 nan 8.190 nan 0.000 0.471 372 N N 0.551 119.250 118.700 -0.001 0.000 2.688 372 N HA -0.168 4.573 4.740 0.000 0.000 0.258 372 N C -0.666 174.847 175.510 0.005 0.000 1.016 372 N CA 0.826 53.878 53.050 0.003 0.000 0.747 372 N CB -0.480 38.008 38.487 0.001 0.000 0.895 372 N HN 0.515 nan 8.380 nan 0.000 0.543 373 V N 2.237 122.157 119.914 0.009 0.000 2.349 373 V HA 0.200 4.320 4.120 0.000 0.000 0.284 373 V C 0.398 176.507 176.094 0.025 0.000 1.014 373 V CA -0.902 61.406 62.300 0.013 0.000 0.826 373 V CB 1.446 33.275 31.823 0.010 0.000 1.009 373 V HN 0.413 nan 8.190 nan 0.000 0.431 374 N N 4.193 122.906 118.700 0.021 0.000 2.513 374 N HA 0.259 4.999 4.740 0.000 0.000 0.268 374 N C -0.500 175.031 175.510 0.035 0.000 1.180 374 N CA 0.094 53.159 53.050 0.025 0.000 0.948 374 N CB 0.641 39.138 38.487 0.015 0.000 1.083 374 N HN 0.613 nan 8.380 nan 0.000 0.455 375 I N 3.124 123.721 120.570 0.046 0.000 2.291 375 I HA 0.105 4.276 4.170 0.000 0.000 0.290 375 I C 1.048 177.184 176.117 0.032 0.000 1.050 375 I CA -0.185 61.149 61.300 0.056 0.000 1.245 375 I CB 0.941 38.990 38.000 0.083 0.000 1.405 375 I HN 0.651 nan 8.210 nan 0.000 0.478 376 E N 5.600 125.813 120.200 0.022 0.000 2.170 376 E HA 0.136 4.486 4.350 0.000 0.000 0.191 376 E C 0.009 176.610 176.600 0.001 0.000 0.981 376 E CA 0.615 57.018 56.400 0.006 0.000 0.830 376 E CB 0.734 30.431 29.700 -0.005 0.000 0.775 376 E HN 0.459 nan 8.360 nan 0.000 0.470 377 L N 0.731 121.956 121.223 0.004 0.000 2.513 377 L HA 0.426 4.766 4.340 0.000 0.000 0.261 377 L C -1.841 175.025 176.870 -0.007 0.000 0.945 377 L CA -0.461 54.377 54.840 -0.003 0.000 0.848 377 L CB 1.942 43.996 42.059 -0.009 0.000 1.334 377 L HN -0.120 nan 8.230 nan 0.000 0.407 378 I N 3.255 123.814 120.570 -0.019 0.000 2.436 378 I HA 0.513 4.683 4.170 0.000 0.000 0.289 378 I C -0.529 175.559 176.117 -0.048 0.000 1.010 378 I CA -0.398 60.873 61.300 -0.047 0.000 1.098 378 I CB 2.022 39.986 38.000 -0.061 0.000 1.266 378 I HN 0.542 nan 8.210 nan 0.000 0.434 379 S N 4.349 120.011 115.700 -0.062 0.000 2.536 379 S HA 0.832 5.302 4.470 0.000 0.000 0.287 379 S C -0.572 173.982 174.600 -0.078 0.000 1.101 379 S CA -0.338 57.831 58.200 -0.052 0.000 0.950 379 S CB 1.718 64.901 63.200 -0.027 0.000 1.056 379 S HN 0.756 nan 8.310 nan 0.000 0.481 380 T N 0.306 114.820 114.554 -0.067 0.000 2.883 380 T HA 0.826 5.176 4.350 0.000 0.000 0.296 380 T C -0.213 174.457 174.700 -0.051 0.000 1.117 380 T CA -0.445 61.609 62.100 -0.077 0.000 1.006 380 T CB 1.295 70.108 68.868 -0.091 0.000 1.191 380 T HN 0.973 nan 8.240 nan 0.000 0.508 381 S N -0.484 115.188 115.700 -0.048 0.000 2.841 381 S HA 0.484 4.954 4.470 0.000 0.000 0.318 381 S C 0.930 175.511 174.600 -0.031 0.000 1.127 381 S CA -0.574 57.607 58.200 -0.033 0.000 0.883 381 S CB 1.413 64.599 63.200 -0.024 0.000 1.271 381 S HN 0.908 nan 8.310 nan 0.000 0.567 382 E N -0.148 120.040 120.200 -0.021 0.000 2.153 382 E HA -0.088 4.262 4.350 0.000 0.000 0.194 382 E C 1.288 177.879 176.600 -0.014 0.000 0.988 382 E CA 1.696 58.086 56.400 -0.016 0.000 0.811 382 E CB -0.261 29.433 29.700 -0.010 0.000 0.746 382 E HN 0.696 nan 8.360 nan 0.000 0.466 383 I N -2.494 118.067 120.570 -0.015 0.000 3.947 383 I HA 0.350 4.520 4.170 0.000 0.000 0.327 383 I C 0.063 176.162 176.117 -0.029 0.000 1.519 383 I CA -0.598 60.693 61.300 -0.015 0.000 1.122 383 I CB 0.628 38.625 38.000 -0.005 0.000 1.146 383 I HN -0.193 nan 8.210 nan 0.000 0.442 384 R N 1.870 122.346 120.500 -0.040 0.000 2.628 384 R HA 0.649 4.989 4.340 0.000 0.000 0.288 384 R C -1.600 174.642 176.300 -0.097 0.000 0.980 384 R CA -0.675 55.393 56.100 -0.053 0.000 0.891 384 R CB 2.305 32.584 30.300 -0.034 0.000 1.188 384 R HN 0.109 nan 8.270 nan 0.000 0.450 385 I N 2.436 122.921 120.570 -0.142 0.000 2.433 385 I HA 0.375 4.545 4.170 0.000 0.000 0.292 385 I C -0.609 175.379 176.117 -0.215 0.000 1.001 385 I CA -0.602 60.518 61.300 -0.300 0.000 1.119 385 I CB 1.840 39.424 38.000 -0.695 0.000 1.289 385 I HN 0.589 nan 8.210 nan 0.000 0.438 386 S N 5.186 120.775 115.700 -0.185 0.000 2.672 386 S HA 0.673 5.143 4.470 0.000 0.000 0.291 386 S C -0.360 174.211 174.600 -0.050 0.000 1.145 386 S CA -0.684 57.482 58.200 -0.056 0.000 1.013 386 S CB 2.378 65.565 63.200 -0.023 0.000 1.017 386 S HN 0.469 nan 8.310 nan 0.000 0.487 387 V N 1.488 121.430 119.914 0.046 0.000 2.864 387 V HA 0.727 4.848 4.120 0.000 0.000 0.314 387 V C -0.960 175.171 176.094 0.061 0.000 1.073 387 V CA -1.036 61.300 62.300 0.060 0.000 0.956 387 V CB 1.399 33.312 31.823 0.150 0.000 1.023 387 V HN 0.770 nan 8.190 nan 0.000 0.435 388 L N 5.428 126.672 121.223 0.035 0.000 2.282 388 L HA 0.669 5.009 4.340 0.000 0.000 0.288 388 L C -0.084 176.799 176.870 0.022 0.000 1.033 388 L CA -0.532 54.320 54.840 0.020 0.000 0.807 388 L CB 1.488 43.544 42.059 -0.005 0.000 1.209 388 L HN 0.783 nan 8.230 nan 0.000 0.423 389 I N -0.460 120.121 120.570 0.019 0.000 3.457 389 I HA 0.570 4.740 4.170 0.000 0.000 0.307 389 I C -0.435 175.680 176.117 -0.004 0.000 1.138 389 I CA -1.247 60.060 61.300 0.013 0.000 0.974 389 I CB 1.631 39.647 38.000 0.027 0.000 1.324 389 I HN 0.471 nan 8.210 nan 0.000 0.485 390 R N 2.186 122.682 120.500 -0.007 0.000 2.522 390 R HA 0.034 4.374 4.340 0.000 0.000 0.284 390 R C 1.274 177.567 176.300 -0.012 0.000 1.032 390 R CA 0.320 56.411 56.100 -0.015 0.000 1.049 390 R CB 0.145 30.437 30.300 -0.013 0.000 0.956 390 R HN 0.813 nan 8.270 nan 0.000 0.422 391 E N 1.807 121.996 120.200 -0.019 0.000 2.209 391 E HA -0.237 4.113 4.350 0.000 0.000 0.196 391 E C 0.034 176.627 176.600 -0.012 0.000 0.993 391 E CA 1.306 57.697 56.400 -0.015 0.000 0.819 391 E CB 0.087 29.775 29.700 -0.020 0.000 0.745 391 E HN 0.418 nan 8.360 nan 0.000 0.477 392 D N 1.457 121.849 120.400 -0.013 0.000 2.178 392 D HA -0.138 4.502 4.640 0.000 0.000 0.201 392 D C 0.975 177.270 176.300 -0.009 0.000 0.980 392 D CA 1.351 55.345 54.000 -0.011 0.000 0.842 392 D CB -0.264 40.529 40.800 -0.010 0.000 0.948 392 D HN 0.296 nan 8.370 nan 0.000 0.472 393 D N -0.185 120.211 120.400 -0.007 0.000 2.355 393 D HA 0.030 4.670 4.640 0.000 0.000 0.218 393 D C 2.010 178.308 176.300 -0.004 0.000 1.004 393 D CA -0.130 53.867 54.000 -0.005 0.000 0.880 393 D CB 0.006 40.806 40.800 -0.001 0.000 0.911 393 D HN 0.149 nan 8.370 nan 0.000 0.528 394 L N 0.521 121.741 121.223 -0.003 0.000 2.013 394 L HA -0.232 4.108 4.340 0.000 0.000 0.212 394 L C 1.319 178.186 176.870 -0.004 0.000 1.073 394 L CA 1.563 56.403 54.840 -0.000 0.000 0.753 394 L CB 0.044 42.103 42.059 -0.001 0.000 0.890 394 L HN -0.034 nan 8.230 nan 0.000 0.432 395 D N -0.347 120.047 120.400 -0.010 0.000 2.149 395 D HA -0.108 4.532 4.640 0.000 0.000 0.201 395 D C 2.151 178.441 176.300 -0.016 0.000 0.972 395 D CA 1.302 55.293 54.000 -0.015 0.000 0.835 395 D CB -0.019 40.770 40.800 -0.018 0.000 0.966 395 D HN 0.418 nan 8.370 nan 0.000 0.476 396 A N 0.793 123.605 122.820 -0.014 0.000 1.930 396 A HA 0.033 4.353 4.320 0.000 0.000 0.217 396 A C 2.246 179.820 177.584 -0.017 0.000 1.175 396 A CA 1.918 53.946 52.037 -0.015 0.000 0.627 396 A CB -0.629 18.363 19.000 -0.012 0.000 0.815 396 A HN 0.220 nan 8.150 nan 0.000 0.443 397 A N 0.081 122.891 122.820 -0.018 0.000 1.855 397 A HA 0.175 4.495 4.320 0.000 0.000 0.215 397 A C 2.553 180.113 177.584 -0.039 0.000 1.191 397 A CA 2.150 54.167 52.037 -0.033 0.000 0.613 397 A CB -1.242 17.746 19.000 -0.020 0.000 0.829 397 A HN 1.093 nan 8.150 nan 0.000 0.442 398 A N -0.299 122.510 122.820 -0.017 0.000 1.903 398 A HA -0.258 4.062 4.320 0.000 0.000 0.219 398 A C 2.248 179.847 177.584 0.025 0.000 1.191 398 A CA 2.149 54.187 52.037 0.002 0.000 0.638 398 A CB -0.524 18.479 19.000 0.005 0.000 0.823 398 A HN 0.528 nan 8.150 nan 0.000 0.451 399 R N -0.757 119.746 120.500 0.005 0.000 2.073 399 R HA -0.051 4.289 4.340 0.000 0.000 0.234 399 R C 2.527 178.855 176.300 0.046 0.000 1.134 399 R CA 1.475 57.584 56.100 0.014 0.000 0.952 399 R CB -0.540 29.750 30.300 -0.016 0.000 0.850 399 R HN 0.528 nan 8.270 nan 0.000 0.433 400 A N 0.729 123.555 122.820 0.010 0.000 1.908 400 A HA -0.165 4.155 4.320 0.000 0.000 0.218 400 A C 2.142 179.733 177.584 0.011 0.000 1.181 400 A CA 1.366 53.402 52.037 -0.002 0.000 0.627 400 A CB -0.660 18.322 19.000 -0.031 0.000 0.818 400 A HN 0.237 nan 8.150 nan 0.000 0.445 401 L N -1.636 119.581 121.223 -0.010 0.000 2.083 401 L HA -0.191 4.149 4.340 0.000 0.000 0.209 401 L C 2.711 179.672 176.870 0.151 0.000 1.083 401 L CA 1.454 56.302 54.840 0.014 0.000 0.752 401 L CB -0.674 41.287 42.059 -0.162 0.000 0.899 401 L HN 0.566 nan 8.230 nan 0.000 0.433 402 H N 0.176 119.268 119.070 0.037 0.000 2.353 402 H HA -0.191 4.365 4.556 0.000 0.000 0.300 402 H C 2.137 177.506 175.328 0.069 0.000 1.090 402 H CA 1.976 58.057 56.048 0.055 0.000 1.327 402 H CB 0.402 30.179 29.762 0.025 0.000 1.383 402 H HN 0.412 nan 8.280 nan 0.000 0.508 403 E N 0.021 120.322 120.200 0.169 0.000 2.076 403 E HA -0.175 4.175 4.350 0.000 0.000 0.190 403 E C 2.248 178.853 176.600 0.010 0.000 0.979 403 E CA 0.647 57.099 56.400 0.086 0.000 0.807 403 E CB 0.152 29.887 29.700 0.059 0.000 0.761 403 E HN 0.256 nan 8.360 nan 0.000 0.454 404 Q N -0.195 119.599 119.800 -0.010 0.000 2.234 404 Q HA -0.123 4.217 4.340 0.000 0.000 0.206 404 Q C 0.663 176.456 176.000 -0.345 0.000 0.980 404 Q CA 1.474 57.178 55.803 -0.165 0.000 0.869 404 Q CB -0.137 28.490 28.738 -0.184 0.000 0.912 404 Q HN 0.289 nan 8.270 nan 0.000 0.436 405 F N 0.677 120.577 119.950 -0.083 0.000 2.684 405 F HA 0.228 4.755 4.527 0.000 0.000 0.298 405 F C 0.064 175.793 175.800 -0.117 0.000 1.120 405 F CA -0.442 57.502 58.000 -0.093 0.000 1.332 405 F CB 0.414 39.357 39.000 -0.095 0.000 0.986 405 F HN -0.050 nan 8.300 nan 0.000 0.524 406 Q N 0.252 120.052 119.800 0.000 0.000 2.416 406 Q HA -0.247 4.093 4.340 0.000 0.000 0.319 406 Q C 0.993 176.956 176.000 -0.063 0.000 1.318 406 Q CA 0.641 56.430 55.803 -0.023 0.000 0.915 406 Q CB -2.332 26.391 28.738 -0.024 0.000 1.184 406 Q HN 0.604 nan 8.270 nan 0.000 0.444 407 L N -1.451 119.647 121.223 -0.207 0.000 2.395 407 L HA 0.034 4.374 4.340 0.000 0.000 0.218 407 L C 1.466 178.229 176.870 -0.178 0.000 1.130 407 L CA 1.085 55.716 54.840 -0.348 0.000 0.826 407 L CB 0.030 41.626 42.059 -0.773 0.000 0.941 407 L HN 0.413 nan 8.230 nan 0.000 0.451 408 G N -1.529 107.286 108.800 0.024 0.000 2.971 408 G HA2 0.579 4.539 3.960 0.000 0.000 0.235 408 G HA3 0.579 4.539 3.960 0.000 0.000 0.235 408 G C -0.107 174.854 174.900 0.102 0.000 1.351 408 G CA -0.005 45.227 45.100 0.219 0.000 1.039 408 G HN 0.263 nan 8.290 nan 0.000 0.563 409 G N 0.000 108.856 108.800 0.094 0.000 5.446 409 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 409 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 409 G CA 0.000 45.133 45.100 0.054 0.000 0.502 409 G HN 0.000 nan 8.290 nan 0.000 0.925