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 1zcw_1_A DATA FIRST_RESID 3 DATA SEQUENCE EAADVERVYA AMEEAAGLLG VACARDKIYP LLSTFQDTLV EGGSVVVFSM DATA SEQUENCE ASGRHSTELD FSISVPTSHG DPYATVVEKG LFPATGHPVD DLLADTQKHL DATA SEQUENCE PVSMFAIDGE VTGGFKKTYA FFPTDNMPGV AELSAIPSMP PAVAENAELF DATA SEQUENCE ARYGLDKVQM TSMDYKKRQV NLYFSELSAQ TLEAESVLAL VRELGLHVPN DATA SEQUENCE ELGLKFCKRS FSVYPTLNWE TGKIDRLCFA VISNDPTLVP SSDEGDIEKF DATA SEQUENCE HNYATKAPYA YVGEKRTLVY GLTLSPKEEY YKLGAYYHIT DVQRGLLKAF DATA SEQUENCE DS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.624 176.600 0.039 0.000 1.382 3 E CA 0.000 56.423 56.400 0.039 0.000 0.976 3 E CB 0.000 29.726 29.700 0.044 0.000 0.812 4 A N 3.944 126.789 122.820 0.042 0.000 2.024 4 A HA -0.010 4.310 4.320 -0.001 0.000 0.220 4 A C 2.064 179.687 177.584 0.065 0.000 1.164 4 A CA 2.190 54.259 52.037 0.054 0.000 0.643 4 A CB -0.641 18.400 19.000 0.068 0.000 0.806 4 A HN 0.798 nan 8.150 nan 0.000 0.451 5 A N 0.622 123.479 122.820 0.062 0.000 1.845 5 A HA -0.207 4.113 4.320 -0.001 0.000 0.215 5 A C 1.746 179.379 177.584 0.081 0.000 1.195 5 A CA 1.780 53.859 52.037 0.070 0.000 0.616 5 A CB -0.673 18.362 19.000 0.059 0.000 0.832 5 A HN 0.496 nan 8.150 nan 0.000 0.443 6 D N -0.073 120.374 120.400 0.078 0.000 2.182 6 D HA -0.110 4.530 4.640 -0.001 0.000 0.201 6 D C 2.051 178.403 176.300 0.087 0.000 0.986 6 D CA 1.432 55.494 54.000 0.104 0.000 0.847 6 D CB -0.558 40.306 40.800 0.107 0.000 0.942 6 D HN 0.266 nan 8.370 nan 0.000 0.467 7 V N 1.582 121.514 119.914 0.031 0.000 2.261 7 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 7 V C 2.336 178.415 176.094 -0.024 0.000 1.047 7 V CA 1.809 64.066 62.300 -0.072 0.000 1.015 7 V CB -0.640 31.059 31.823 -0.205 0.000 0.642 7 V HN 0.179 nan 8.190 nan 0.000 0.446 8 E N 0.121 120.373 120.200 0.088 0.000 2.058 8 E HA -0.281 4.069 4.350 -0.001 0.000 0.194 8 E C 2.371 179.074 176.600 0.172 0.000 0.997 8 E CA 1.561 58.089 56.400 0.213 0.000 0.801 8 E CB -0.280 29.537 29.700 0.195 0.000 0.746 8 E HN 0.465 nan 8.360 nan 0.000 0.450 9 R N 0.873 121.452 120.500 0.131 0.000 2.070 9 R HA -0.146 4.193 4.340 -0.001 0.000 0.233 9 R C 2.318 178.680 176.300 0.103 0.000 1.137 9 R CA 1.364 57.541 56.100 0.129 0.000 0.945 9 R CB -0.273 30.125 30.300 0.163 0.000 0.845 9 R HN 0.032 nan 8.270 nan 0.000 0.430 10 V N 0.224 120.209 119.914 0.119 0.000 2.343 10 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 10 V C 1.996 178.078 176.094 -0.021 0.000 1.051 10 V CA 1.860 64.191 62.300 0.052 0.000 1.036 10 V CB -0.707 31.180 31.823 0.106 0.000 0.654 10 V HN 0.421 nan 8.190 nan 0.000 0.451 11 Y N 1.276 121.518 120.300 -0.096 0.000 2.242 11 Y HA -0.123 4.426 4.550 -0.001 0.000 0.291 11 Y C 2.352 178.174 175.900 -0.129 0.000 1.137 11 Y CA 1.052 59.083 58.100 -0.115 0.000 1.181 11 Y CB -0.591 37.874 38.460 0.008 0.000 0.989 11 Y HN 0.155 nan 8.280 nan 0.000 0.527 12 A N 0.309 123.043 122.820 -0.143 0.000 1.902 12 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 12 A C 2.450 179.856 177.584 -0.296 0.000 1.181 12 A CA 1.876 53.785 52.037 -0.213 0.000 0.623 12 A CB -1.435 17.532 19.000 -0.054 0.000 0.818 12 A HN 0.542 nan 8.150 nan 0.000 0.443 13 A N -0.764 121.878 122.820 -0.296 0.000 1.933 13 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 13 A C 2.264 179.474 177.584 -0.623 0.000 1.175 13 A CA 1.822 53.632 52.037 -0.380 0.000 0.628 13 A CB -0.525 18.104 19.000 -0.618 0.000 0.814 13 A HN 0.597 nan 8.150 nan 0.000 0.444 14 M N -0.518 118.602 119.600 -0.800 0.000 2.159 14 M HA -0.192 4.288 4.480 -0.001 0.000 0.263 14 M C 1.865 177.705 176.300 -0.767 0.000 1.063 14 M CA 1.980 56.587 55.300 -1.155 0.000 1.110 14 M CB -0.230 31.874 32.600 -0.827 0.000 1.374 14 M HN 0.537 nan 8.290 nan 0.000 0.411 15 E N -0.215 119.595 120.200 -0.650 0.000 2.150 15 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 15 E C 1.846 178.255 176.600 -0.318 0.000 0.985 15 E CA 1.155 57.268 56.400 -0.479 0.000 0.814 15 E CB -0.057 29.353 29.700 -0.483 0.000 0.752 15 E HN 0.619 nan 8.360 nan 0.000 0.466 16 E N 0.551 120.569 120.200 -0.304 0.000 2.031 16 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 16 E C 2.119 178.630 176.600 -0.149 0.000 0.994 16 E CA 0.965 57.253 56.400 -0.186 0.000 0.800 16 E CB -0.087 29.522 29.700 -0.151 0.000 0.752 16 E HN 0.212 nan 8.360 nan 0.000 0.447 17 A N 1.242 123.934 122.820 -0.212 0.000 1.908 17 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 17 A C 2.355 179.935 177.584 -0.007 0.000 1.181 17 A CA 2.013 54.027 52.037 -0.038 0.000 0.627 17 A CB -0.767 18.163 19.000 -0.117 0.000 0.818 17 A HN 0.350 nan 8.150 nan 0.000 0.445 18 A N -0.611 122.117 122.820 -0.153 0.000 1.933 18 A HA 0.132 4.451 4.320 -0.001 0.000 0.218 18 A C 2.420 179.958 177.584 -0.077 0.000 1.175 18 A CA 1.890 53.856 52.037 -0.118 0.000 0.628 18 A CB -1.393 17.511 19.000 -0.161 0.000 0.814 18 A HN 0.786 nan 8.150 nan 0.000 0.444 19 G N -0.136 108.612 108.800 -0.087 0.000 2.442 19 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.219 19 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.219 19 G C 1.497 176.385 174.900 -0.020 0.000 1.141 19 G CA 1.017 46.083 45.100 -0.057 0.000 0.763 19 G HN 0.449 nan 8.290 nan 0.000 0.554 20 L N -0.288 120.943 121.223 0.013 0.000 2.191 20 L HA 0.057 4.397 4.340 -0.001 0.000 0.212 20 L C 2.339 179.229 176.870 0.034 0.000 1.103 20 L CA 0.607 55.482 54.840 0.058 0.000 0.769 20 L CB -0.171 41.987 42.059 0.166 0.000 0.908 20 L HN 0.221 nan 8.230 nan 0.000 0.438 21 L N -1.079 120.138 121.223 -0.010 0.000 2.640 21 L HA 0.285 4.625 4.340 -0.001 0.000 0.230 21 L C 1.275 178.120 176.870 -0.042 0.000 1.123 21 L CA 0.353 55.158 54.840 -0.058 0.000 0.900 21 L CB -0.045 41.934 42.059 -0.133 0.000 1.146 21 L HN 0.358 nan 8.230 nan 0.000 0.484 22 G N 1.029 109.811 108.800 -0.031 0.000 2.160 22 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.244 22 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.244 22 G C -0.052 174.829 174.900 -0.030 0.000 1.022 22 G CA 0.085 45.169 45.100 -0.026 0.000 0.741 22 G HN 0.120 nan 8.290 nan 0.000 0.508 23 V N 0.029 119.919 119.914 -0.040 0.000 2.630 23 V HA 0.859 4.979 4.120 -0.001 0.000 0.305 23 V C 0.660 176.728 176.094 -0.042 0.000 1.046 23 V CA -0.271 62.007 62.300 -0.036 0.000 0.934 23 V CB 1.862 33.662 31.823 -0.039 0.000 1.003 23 V HN 1.163 nan 8.190 nan 0.000 0.451 24 A N 2.655 125.460 122.820 -0.025 0.000 2.317 24 A HA 0.588 4.907 4.320 -0.001 0.000 0.327 24 A C -0.274 177.306 177.584 -0.007 0.000 1.178 24 A CA -0.350 51.673 52.037 -0.023 0.000 0.817 24 A CB 0.693 19.689 19.000 -0.007 0.000 1.189 24 A HN 0.860 nan 8.150 nan 0.000 0.489 25 C N 2.068 121.359 119.300 -0.015 0.000 2.527 25 C HA 0.560 5.019 4.460 -0.001 0.000 0.396 25 C C 1.231 176.289 174.990 0.112 0.000 1.289 25 C CA -0.114 58.928 59.018 0.039 0.000 2.047 25 C CB 0.068 27.806 27.740 -0.004 0.000 2.568 25 C HN 0.906 nan 8.230 nan 0.000 0.573 26 A N 4.088 126.982 122.820 0.124 0.000 2.650 26 A HA 0.268 4.588 4.320 -0.001 0.000 0.320 26 A C 1.559 179.221 177.584 0.129 0.000 1.466 26 A CA -0.272 51.833 52.037 0.112 0.000 1.099 26 A CB -0.238 18.824 19.000 0.102 0.000 1.136 26 A HN 1.028 nan 8.150 nan 0.000 0.532 27 R N 1.614 122.190 120.500 0.127 0.000 2.103 27 R HA -0.180 4.160 4.340 -0.001 0.000 0.242 27 R C 0.668 176.957 176.300 -0.017 0.000 1.142 27 R CA 2.167 58.277 56.100 0.016 0.000 0.960 27 R CB -0.031 30.241 30.300 -0.047 0.000 0.858 27 R HN 0.738 nan 8.270 nan 0.000 0.439 28 D N 0.029 120.436 120.400 0.011 0.000 2.265 28 D HA -0.143 4.496 4.640 -0.001 0.000 0.208 28 D C 1.277 177.614 176.300 0.061 0.000 0.977 28 D CA 1.274 55.286 54.000 0.021 0.000 0.871 28 D CB 0.105 40.918 40.800 0.021 0.000 0.925 28 D HN 0.415 nan 8.370 nan 0.000 0.485 29 K N -0.503 119.952 120.400 0.091 0.000 2.335 29 K HA 0.111 4.431 4.320 -0.001 0.000 0.195 29 K C 1.717 178.418 176.600 0.169 0.000 1.058 29 K CA -0.020 56.352 56.287 0.140 0.000 0.988 29 K CB 1.008 33.607 32.500 0.166 0.000 0.880 29 K HN 0.019 nan 8.250 nan 0.000 0.513 30 I N -0.109 120.535 120.570 0.122 0.000 2.512 30 I HA -0.112 4.057 4.170 -0.001 0.000 0.247 30 I C 2.041 178.160 176.117 0.005 0.000 1.094 30 I CA 1.078 62.427 61.300 0.081 0.000 1.427 30 I CB -1.118 36.910 38.000 0.046 0.000 1.149 30 I HN 0.029 nan 8.210 nan 0.000 0.438 31 Y N 2.260 122.415 120.300 -0.241 0.000 2.102 31 Y HA -0.206 4.343 4.550 -0.001 0.000 0.280 31 Y C -0.283 175.564 175.900 -0.088 0.000 1.178 31 Y CA 2.714 60.662 58.100 -0.254 0.000 1.146 31 Y CB -1.861 36.404 38.460 -0.326 0.000 0.968 31 Y HN 0.145 nan 8.280 nan 0.000 0.504 32 P HA -0.204 nan 4.420 nan 0.000 0.216 32 P C 1.694 179.029 177.300 0.059 0.000 1.150 32 P CA 1.441 64.584 63.100 0.072 0.000 0.837 32 P CB -0.086 31.659 31.700 0.074 0.000 0.786 33 L N -1.097 120.192 121.223 0.110 0.000 2.027 33 L HA -0.092 4.247 4.340 -0.001 0.000 0.206 33 L C 2.167 179.165 176.870 0.213 0.000 1.074 33 L CA 1.688 56.652 54.840 0.207 0.000 0.745 33 L CB -1.173 41.070 42.059 0.307 0.000 0.898 33 L HN -0.129 nan 8.230 nan 0.000 0.433 34 L N -1.489 119.775 121.223 0.068 0.000 2.141 34 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 34 L C 2.395 179.249 176.870 -0.027 0.000 1.094 34 L CA 1.087 55.933 54.840 0.009 0.000 0.763 34 L CB -0.637 41.318 42.059 -0.173 0.000 0.908 34 L HN 0.220 nan 8.230 nan 0.000 0.437 35 S N -0.888 114.758 115.700 -0.091 0.000 2.387 35 S HA -0.134 4.336 4.470 -0.001 0.000 0.226 35 S C 2.018 176.590 174.600 -0.046 0.000 1.026 35 S CA 1.548 59.703 58.200 -0.075 0.000 0.972 35 S CB -0.188 62.979 63.200 -0.055 0.000 0.814 35 S HN 0.409 nan 8.310 nan 0.000 0.477 36 T N 1.350 115.863 114.554 -0.069 0.000 2.759 36 T HA -0.043 4.306 4.350 -0.001 0.000 0.269 36 T C 0.659 175.104 174.700 -0.425 0.000 1.042 36 T CA 1.186 63.130 62.100 -0.260 0.000 1.140 36 T CB -0.302 68.352 68.868 -0.357 0.000 0.864 36 T HN 0.413 nan 8.240 nan 0.000 0.455 37 F N 1.324 121.266 119.950 -0.013 0.000 2.708 37 F HA 0.263 4.789 4.527 -0.002 0.000 0.300 37 F C 1.932 177.738 175.800 0.010 0.000 1.118 37 F CA -0.950 57.017 58.000 -0.055 0.000 1.307 37 F CB -0.351 38.566 39.000 -0.139 0.000 0.986 37 F HN 0.156 nan 8.300 nan 0.000 0.522 38 Q N 0.172 120.044 119.800 0.120 0.000 2.217 38 Q HA -0.252 4.088 4.340 -0.001 0.000 0.209 38 Q C 0.853 176.921 176.000 0.114 0.000 0.988 38 Q CA 2.210 58.065 55.803 0.087 0.000 0.878 38 Q CB -0.456 28.300 28.738 0.030 0.000 0.909 38 Q HN 0.389 nan 8.270 nan 0.000 0.424 39 D N 1.058 121.545 120.400 0.146 0.000 2.263 39 D HA -0.105 4.535 4.640 -0.001 0.000 0.208 39 D C 1.772 178.166 176.300 0.158 0.000 0.971 39 D CA 1.893 55.983 54.000 0.149 0.000 0.867 39 D CB 0.083 40.993 40.800 0.183 0.000 0.929 39 D HN 0.621 nan 8.370 nan 0.000 0.492 40 T N -1.711 112.950 114.554 0.178 0.000 3.100 40 T HA 0.085 4.435 4.350 -0.001 0.000 0.253 40 T C 2.020 176.799 174.700 0.131 0.000 1.118 40 T CA -0.076 62.112 62.100 0.146 0.000 1.058 40 T CB -0.236 68.709 68.868 0.130 0.000 0.953 40 T HN 0.080 nan 8.240 nan 0.000 0.515 41 L N 1.445 122.754 121.223 0.142 0.000 2.552 41 L HA 0.202 4.542 4.340 -0.001 0.000 0.227 41 L C 0.632 177.613 176.870 0.185 0.000 1.146 41 L CA -0.254 54.691 54.840 0.175 0.000 0.858 41 L CB -0.515 41.638 42.059 0.156 0.000 0.969 41 L HN 0.161 nan 8.230 nan 0.000 0.451 42 V N 1.231 121.213 119.914 0.113 0.000 2.617 42 V HA -0.110 4.010 4.120 -0.001 0.000 0.304 42 V C 0.830 176.922 176.094 -0.003 0.000 1.040 42 V CA 0.183 62.518 62.300 0.059 0.000 1.149 42 V CB 0.527 32.372 31.823 0.037 0.000 0.914 42 V HN 0.296 nan 8.190 nan 0.000 0.487 43 E N 2.829 122.968 120.200 -0.100 0.000 2.392 43 E HA 0.445 4.794 4.350 -0.001 0.000 0.259 43 E C 1.079 177.556 176.600 -0.206 0.000 1.108 43 E CA 0.749 56.947 56.400 -0.335 0.000 0.916 43 E CB 0.816 30.270 29.700 -0.410 0.000 0.989 43 E HN 0.866 nan 8.360 nan 0.000 0.432 44 G N 2.043 110.703 108.800 -0.233 0.000 2.882 44 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.198 44 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.198 44 G C 0.722 175.552 174.900 -0.117 0.000 1.977 44 G CA 0.025 45.040 45.100 -0.142 0.000 1.541 44 G HN 0.769 nan 8.290 nan 0.000 0.567 45 G N 0.787 109.534 108.800 -0.088 0.000 3.277 45 G HA2 0.490 4.450 3.960 -0.001 0.000 0.243 45 G HA3 0.490 4.450 3.960 -0.001 0.000 0.243 45 G C 0.639 175.497 174.900 -0.070 0.000 1.107 45 G CA 1.740 46.794 45.100 -0.077 0.000 0.771 45 G HN 1.595 nan 8.290 nan 0.000 0.544 46 S N -0.039 115.631 115.700 -0.049 0.000 2.585 46 S HA 0.646 5.116 4.470 -0.001 0.000 0.277 46 S C -0.569 174.055 174.600 0.039 0.000 1.241 46 S CA -0.469 57.736 58.200 0.008 0.000 1.041 46 S CB 1.982 65.243 63.200 0.101 0.000 0.987 46 S HN 0.047 nan 8.310 nan 0.000 0.512 47 V N 3.753 123.673 119.914 0.010 0.000 2.487 47 V HA 0.629 4.749 4.120 -0.001 0.000 0.298 47 V C -0.737 175.334 176.094 -0.039 0.000 1.028 47 V CA -0.637 61.674 62.300 0.019 0.000 0.860 47 V CB 1.484 33.283 31.823 -0.038 0.000 0.991 47 V HN 0.833 nan 8.190 nan 0.000 0.427 48 V N 5.179 125.050 119.914 -0.072 0.000 2.638 48 V HA 0.654 4.774 4.120 -0.001 0.000 0.306 48 V C -0.614 175.188 176.094 -0.487 0.000 1.052 48 V CA -0.557 61.591 62.300 -0.253 0.000 0.885 48 V CB 2.248 33.915 31.823 -0.259 0.000 0.999 48 V HN 0.624 nan 8.190 nan 0.000 0.424 49 V N 4.294 123.847 119.914 -0.602 0.000 2.709 49 V HA 0.599 4.718 4.120 -0.001 0.000 0.308 49 V C -1.288 174.556 176.094 -0.418 0.000 1.062 49 V CA -0.582 61.327 62.300 -0.652 0.000 0.901 49 V CB 2.090 33.455 31.823 -0.764 0.000 1.003 49 V HN 0.656 nan 8.190 nan 0.000 0.425 50 F N 1.601 121.567 119.950 0.027 0.000 2.382 50 F HA 0.595 5.122 4.527 -0.000 0.000 0.361 50 F C 0.572 176.477 175.800 0.175 0.000 1.109 50 F CA -0.765 57.308 58.000 0.121 0.000 1.031 50 F CB 1.769 40.851 39.000 0.137 0.000 1.234 50 F HN 0.360 nan 8.300 nan 0.000 0.445 51 S N 4.978 120.840 115.700 0.269 0.000 2.462 51 S HA 0.750 5.220 4.470 -0.001 0.000 0.294 51 S C -0.084 174.519 174.600 0.005 0.000 1.144 51 S CA -0.819 57.473 58.200 0.153 0.000 1.088 51 S CB 1.393 64.668 63.200 0.125 0.000 1.009 51 S HN 0.656 nan 8.310 nan 0.000 0.484 52 M N 1.846 121.342 119.600 -0.172 0.000 2.654 52 M HA 0.960 5.440 4.480 -0.001 0.000 0.310 52 M C -0.673 175.563 176.300 -0.107 0.000 1.211 52 M CA -0.875 54.221 55.300 -0.340 0.000 0.947 52 M CB 1.639 33.718 32.600 -0.868 0.000 1.647 52 M HN 0.575 nan 8.290 nan 0.000 0.481 53 A N 0.777 123.566 122.820 -0.051 0.000 2.593 53 A HA 0.822 5.141 4.320 -0.001 0.000 0.290 53 A C -0.693 177.026 177.584 0.225 0.000 1.126 53 A CA -0.327 51.828 52.037 0.196 0.000 0.695 53 A CB 1.451 20.553 19.000 0.170 0.000 1.290 53 A HN 1.069 nan 8.150 nan 0.000 0.414 54 S N -0.563 115.391 115.700 0.423 0.000 2.768 54 S HA 0.843 5.312 4.470 -0.001 0.000 0.300 54 S C 1.016 175.702 174.600 0.143 0.000 1.122 54 S CA 0.507 58.923 58.200 0.360 0.000 0.995 54 S CB 0.691 64.231 63.200 0.567 0.000 1.195 54 S HN 2.788 nan 8.310 nan 0.000 0.547 55 G N 2.011 110.865 108.800 0.089 0.000 2.611 55 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.301 55 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.301 55 G C 0.649 175.465 174.900 -0.140 0.000 1.233 55 G CA 0.584 45.660 45.100 -0.039 0.000 0.993 55 G HN 1.297 nan 8.290 nan 0.000 0.553 56 R N 1.210 121.523 120.500 -0.313 0.000 2.343 56 R HA 0.090 4.430 4.340 -0.001 0.000 0.202 56 R C 0.922 176.894 176.300 -0.546 0.000 1.023 56 R CA 1.574 57.429 56.100 -0.408 0.000 1.084 56 R CB -0.206 29.809 30.300 -0.474 0.000 0.956 56 R HN 0.721 nan 8.270 nan 0.000 0.478 57 H N 0.194 119.153 119.070 -0.185 0.000 3.058 57 H HA 0.110 4.665 4.556 -0.001 0.000 0.266 57 H C 1.476 176.744 175.328 -0.100 0.000 1.135 57 H CA 0.530 56.476 56.048 -0.172 0.000 1.174 57 H CB 0.969 30.565 29.762 -0.276 0.000 1.581 57 H HN 0.344 nan 8.280 nan 0.000 0.553 58 S N 0.766 116.469 115.700 0.006 0.000 2.500 58 S HA -0.114 4.356 4.470 -0.001 0.000 0.239 58 S C 1.743 176.323 174.600 -0.034 0.000 0.989 58 S CA 1.333 59.527 58.200 -0.010 0.000 0.951 58 S CB -0.610 62.592 63.200 0.002 0.000 0.759 58 S HN 0.434 nan 8.310 nan 0.000 0.523 59 T N -0.542 113.998 114.554 -0.023 0.000 3.134 59 T HA 0.306 4.656 4.350 -0.001 0.000 0.260 59 T C 0.060 174.754 174.700 -0.011 0.000 1.027 59 T CA -0.598 61.489 62.100 -0.023 0.000 0.913 59 T CB -0.353 68.504 68.868 -0.019 0.000 1.046 59 T HN 0.764 nan 8.240 nan 0.000 0.553 60 E N 0.706 120.904 120.200 -0.004 0.000 2.359 60 E HA 0.709 5.059 4.350 -0.001 0.000 0.266 60 E C -1.661 174.935 176.600 -0.007 0.000 0.920 60 E CA -1.485 54.922 56.400 0.012 0.000 0.788 60 E CB 2.051 31.775 29.700 0.040 0.000 1.279 60 E HN 0.132 nan 8.360 nan 0.000 0.438 61 L N 1.448 122.685 121.223 0.023 0.000 2.439 61 L HA 0.469 4.809 4.340 -0.001 0.000 0.270 61 L C -1.821 175.129 176.870 0.133 0.000 0.972 61 L CA -0.346 54.515 54.840 0.034 0.000 0.836 61 L CB 1.776 43.837 42.059 0.002 0.000 1.255 61 L HN 0.502 nan 8.230 nan 0.000 0.404 62 D N 3.835 124.313 120.400 0.131 0.000 2.294 62 D HA 0.590 5.229 4.640 -0.001 0.000 0.250 62 D C -0.926 175.563 176.300 0.315 0.000 1.058 62 D CA 0.519 54.603 54.000 0.139 0.000 0.950 62 D CB 1.409 42.227 40.800 0.031 0.000 1.158 62 D HN 0.364 nan 8.370 nan 0.000 0.453 63 F N -1.676 118.363 119.950 0.149 0.000 2.569 63 F HA 0.699 5.225 4.527 -0.002 0.000 0.312 63 F C -0.824 175.017 175.800 0.067 0.000 1.109 63 F CA -0.979 57.145 58.000 0.207 0.000 0.919 63 F CB 1.341 40.552 39.000 0.351 0.000 1.211 63 F HN -0.014 nan 8.300 nan 0.000 0.446 64 S N 4.029 119.754 115.700 0.040 0.000 2.532 64 S HA 0.783 5.253 4.470 -0.001 0.000 0.299 64 S C -0.861 173.699 174.600 -0.067 0.000 1.105 64 S CA -0.596 57.549 58.200 -0.092 0.000 1.018 64 S CB 1.437 64.500 63.200 -0.229 0.000 1.021 64 S HN 0.620 nan 8.310 nan 0.000 0.483 65 I N 2.553 123.107 120.570 -0.026 0.000 2.478 65 I HA 0.296 4.466 4.170 -0.001 0.000 0.287 65 I C 0.261 176.340 176.117 -0.064 0.000 1.042 65 I CA -0.640 60.646 61.300 -0.023 0.000 1.067 65 I CB 2.139 40.172 38.000 0.055 0.000 1.233 65 I HN 0.684 nan 8.210 nan 0.000 0.431 66 S N 5.574 121.225 115.700 -0.081 0.000 2.564 66 S HA 0.533 5.002 4.470 -0.001 0.000 0.278 66 S C -0.396 174.172 174.600 -0.053 0.000 1.333 66 S CA -0.550 57.587 58.200 -0.105 0.000 1.048 66 S CB 1.353 64.438 63.200 -0.191 0.000 0.900 66 S HN 0.353 nan 8.310 nan 0.000 0.505 67 V N 5.043 124.953 119.914 -0.006 0.000 2.483 67 V HA 0.462 4.582 4.120 -0.001 0.000 0.297 67 V C -2.222 173.955 176.094 0.139 0.000 1.027 67 V CA -2.029 60.304 62.300 0.055 0.000 0.855 67 V CB 1.783 33.613 31.823 0.011 0.000 0.995 67 V HN 0.852 nan 8.190 nan 0.000 0.424 68 P HA 0.081 nan 4.420 nan 0.000 0.268 68 P C 1.106 178.513 177.300 0.178 0.000 1.205 68 P CA 0.113 63.269 63.100 0.093 0.000 0.771 68 P CB 0.871 32.627 31.700 0.094 0.000 0.858 69 T N -0.601 113.946 114.554 -0.012 0.000 2.778 69 T HA -0.214 4.136 4.350 -0.001 0.000 0.269 69 T C 1.785 176.600 174.700 0.192 0.000 1.050 69 T CA 1.887 63.962 62.100 -0.041 0.000 1.137 69 T CB -1.395 67.319 68.868 -0.255 0.000 0.860 69 T HN 0.504 nan 8.240 nan 0.000 0.468 70 S N 0.910 116.692 115.700 0.136 0.000 2.440 70 S HA -0.253 4.216 4.470 -0.001 0.000 0.238 70 S C 1.961 176.661 174.600 0.168 0.000 1.010 70 S CA 1.075 59.350 58.200 0.125 0.000 0.972 70 S CB -1.009 62.236 63.200 0.076 0.000 0.774 70 S HN 0.690 nan 8.310 nan 0.000 0.501 71 H N 2.264 121.445 119.070 0.185 0.000 2.495 71 H HA 0.243 4.798 4.556 -0.001 0.000 0.287 71 H C 1.333 176.786 175.328 0.207 0.000 1.033 71 H CA 1.209 57.375 56.048 0.197 0.000 1.307 71 H CB -0.450 29.475 29.762 0.272 0.000 1.401 71 H HN 0.649 nan 8.280 nan 0.000 0.555 72 G N 1.027 110.080 108.800 0.422 0.000 2.730 72 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.686 72 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.686 72 G C -0.760 174.282 174.900 0.237 0.000 1.343 72 G CA -0.155 45.149 45.100 0.341 0.000 0.826 72 G HN 0.397 nan 8.290 nan 0.000 0.582 73 D N 1.454 121.894 120.400 0.066 0.000 3.304 73 D HA -0.009 4.631 4.640 -0.001 0.000 0.241 73 D C 0.318 176.531 176.300 -0.145 0.000 1.310 73 D CA -0.165 53.697 54.000 -0.230 0.000 0.884 73 D CB 0.804 41.584 40.800 -0.033 0.000 1.167 73 D HN 0.189 nan 8.370 nan 0.000 0.598 74 P HA -0.198 nan 4.420 nan 0.000 0.220 74 P C 1.351 178.676 177.300 0.042 0.000 1.148 74 P CA 0.792 63.909 63.100 0.029 0.000 0.803 74 P CB 0.006 31.618 31.700 -0.147 0.000 0.782 75 Y N 1.690 121.885 120.300 -0.176 0.000 2.200 75 Y HA 0.014 4.563 4.550 -0.002 0.000 0.290 75 Y C 2.607 178.387 175.900 -0.200 0.000 1.137 75 Y CA 1.280 59.232 58.100 -0.245 0.000 1.163 75 Y CB -1.149 37.190 38.460 -0.201 0.000 0.988 75 Y HN -0.073 nan 8.280 nan 0.000 0.518 76 A N -0.771 121.953 122.820 -0.160 0.000 1.940 76 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 76 A C 2.232 179.694 177.584 -0.204 0.000 1.176 76 A CA 2.275 54.185 52.037 -0.210 0.000 0.631 76 A CB -1.287 17.675 19.000 -0.064 0.000 0.814 76 A HN 0.504 nan 8.150 nan 0.000 0.446 77 T N 0.044 114.525 114.554 -0.122 0.000 2.674 77 T HA -0.146 4.204 4.350 -0.001 0.000 0.265 77 T C 2.040 176.632 174.700 -0.181 0.000 1.039 77 T CA 2.213 64.246 62.100 -0.112 0.000 1.150 77 T CB -0.861 67.981 68.868 -0.044 0.000 0.864 77 T HN 0.671 nan 8.240 nan 0.000 0.427 78 V N 0.376 120.156 119.914 -0.224 0.000 2.490 78 V HA -0.092 4.027 4.120 -0.001 0.000 0.250 78 V C 2.366 178.289 176.094 -0.285 0.000 1.061 78 V CA 1.320 63.440 62.300 -0.299 0.000 1.064 78 V CB -1.277 30.174 31.823 -0.620 0.000 0.670 78 V HN 0.325 nan 8.190 nan 0.000 0.461 79 V N 0.504 120.184 119.914 -0.390 0.000 2.379 79 V HA -0.180 3.939 4.120 -0.001 0.000 0.245 79 V C 2.707 178.682 176.094 -0.199 0.000 1.044 79 V CA 2.220 64.332 62.300 -0.314 0.000 1.036 79 V CB -0.601 30.924 31.823 -0.496 0.000 0.664 79 V HN 0.680 nan 8.190 nan 0.000 0.453 80 E N 0.304 120.390 120.200 -0.191 0.000 2.153 80 E HA -0.223 4.127 4.350 -0.001 0.000 0.194 80 E C 2.091 178.628 176.600 -0.106 0.000 0.988 80 E CA 1.107 57.429 56.400 -0.129 0.000 0.811 80 E CB 0.027 29.659 29.700 -0.113 0.000 0.746 80 E HN 0.531 nan 8.360 nan 0.000 0.466 81 K N -1.132 119.199 120.400 -0.116 0.000 2.418 81 K HA 0.037 4.357 4.320 -0.001 0.000 0.195 81 K C 0.933 177.492 176.600 -0.069 0.000 1.035 81 K CA 0.563 56.796 56.287 -0.091 0.000 1.003 81 K CB 0.502 32.940 32.500 -0.103 0.000 0.793 81 K HN 0.298 nan 8.250 nan 0.000 0.494 82 G N 1.253 110.009 108.800 -0.073 0.000 2.130 82 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 82 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 82 G C 0.549 175.438 174.900 -0.019 0.000 0.999 82 G CA -0.090 44.980 45.100 -0.049 0.000 0.686 82 G HN 0.204 nan 8.290 nan 0.000 0.515 83 L N -1.749 119.466 121.223 -0.013 0.000 2.341 83 L HA 0.510 4.849 4.340 -0.001 0.000 0.214 83 L C 0.889 177.860 176.870 0.168 0.000 1.115 83 L CA 0.575 55.447 54.840 0.052 0.000 0.820 83 L CB 0.177 42.249 42.059 0.022 0.000 0.944 83 L HN 0.288 nan 8.230 nan 0.000 0.452 84 F N 0.916 120.814 119.950 -0.086 0.000 2.608 84 F HA 0.495 5.024 4.527 0.003 0.000 0.309 84 F C -2.628 173.140 175.800 -0.053 0.000 1.103 84 F CA -2.164 55.825 58.000 -0.019 0.000 0.954 84 F CB 1.992 41.002 39.000 0.015 0.000 1.267 84 F HN -0.308 nan 8.300 nan 0.000 0.444 85 P HA 0.369 nan 4.420 nan 0.000 0.293 85 P C -0.988 176.188 177.300 -0.206 0.000 1.300 85 P CA -0.211 62.699 63.100 -0.316 0.000 0.792 85 P CB 1.458 32.966 31.700 -0.320 0.000 0.925 86 A N 3.315 126.119 122.820 -0.026 0.000 2.555 86 A HA 0.134 4.453 4.320 -0.001 0.000 0.233 86 A C 1.679 179.332 177.584 0.116 0.000 1.060 86 A CA 0.763 52.875 52.037 0.126 0.000 0.759 86 A CB -0.448 18.586 19.000 0.057 0.000 0.995 86 A HN 0.693 nan 8.150 nan 0.000 0.506 87 T N -0.676 114.027 114.554 0.248 0.000 3.014 87 T HA 0.350 4.699 4.350 -0.001 0.000 0.263 87 T C 1.485 176.251 174.700 0.111 0.000 1.078 87 T CA 1.161 63.384 62.100 0.205 0.000 1.135 87 T CB -0.212 68.841 68.868 0.307 0.000 0.895 87 T HN 2.496 nan 8.240 nan 0.000 0.480 88 G N 0.841 109.672 108.800 0.051 0.000 2.176 88 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.253 88 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.253 88 G C 0.026 174.780 174.900 -0.244 0.000 0.979 88 G CA 0.211 45.257 45.100 -0.090 0.000 0.641 88 G HN 0.726 nan 8.290 nan 0.000 0.530 89 H N -0.386 118.642 119.070 -0.071 0.000 2.615 89 H HA 0.333 4.888 4.556 -0.002 0.000 0.346 89 H C -1.613 173.556 175.328 -0.266 0.000 1.200 89 H CA -1.305 54.619 56.048 -0.207 0.000 1.264 89 H CB 1.681 31.259 29.762 -0.306 0.000 1.699 89 H HN -0.079 nan 8.280 nan 0.000 0.567 90 P HA -0.163 nan 4.420 nan 0.000 0.221 90 P C 1.584 178.734 177.300 -0.250 0.000 1.145 90 P CA 0.692 63.633 63.100 -0.265 0.000 0.795 90 P CB 0.318 31.840 31.700 -0.297 0.000 0.775 91 V N 0.279 119.857 119.914 -0.561 0.000 2.568 91 V HA -0.241 3.878 4.120 -0.001 0.000 0.253 91 V C 1.491 177.588 176.094 0.006 0.000 1.072 91 V CA 2.151 64.261 62.300 -0.317 0.000 1.084 91 V CB -0.958 30.597 31.823 -0.446 0.000 0.676 91 V HN 0.068 nan 8.190 nan 0.000 0.469 92 D N 0.146 120.615 120.400 0.115 0.000 2.218 92 D HA -0.115 4.525 4.640 -0.001 0.000 0.204 92 D C 1.562 178.036 176.300 0.291 0.000 0.976 92 D CA 1.551 55.747 54.000 0.328 0.000 0.853 92 D CB -0.166 40.849 40.800 0.358 0.000 0.939 92 D HN 0.572 nan 8.370 nan 0.000 0.481 93 D N -0.364 120.140 120.400 0.174 0.000 2.379 93 D HA -0.002 4.638 4.640 -0.001 0.000 0.208 93 D C 2.039 178.434 176.300 0.158 0.000 1.065 93 D CA -0.229 53.872 54.000 0.169 0.000 0.848 93 D CB 0.340 41.218 40.800 0.131 0.000 0.949 93 D HN 0.077 nan 8.370 nan 0.000 0.509 94 L N 1.118 122.431 121.223 0.149 0.000 2.012 94 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 94 L C 2.019 178.971 176.870 0.138 0.000 1.073 94 L CA 1.431 56.361 54.840 0.150 0.000 0.748 94 L CB -0.739 41.429 42.059 0.182 0.000 0.891 94 L HN 0.000 nan 8.230 nan 0.000 0.431 95 L N -0.263 121.040 121.223 0.133 0.000 2.017 95 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 95 L C 2.524 179.508 176.870 0.190 0.000 1.073 95 L CA 2.135 57.063 54.840 0.147 0.000 0.745 95 L CB -1.183 40.941 42.059 0.108 0.000 0.894 95 L HN 0.309 nan 8.230 nan 0.000 0.432 96 A N -0.889 122.040 122.820 0.181 0.000 1.877 96 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 96 A C 2.036 179.749 177.584 0.215 0.000 1.186 96 A CA 1.947 54.100 52.037 0.192 0.000 0.620 96 A CB -0.888 18.214 19.000 0.170 0.000 0.822 96 A HN 0.528 nan 8.150 nan 0.000 0.443 97 D N -0.724 119.791 120.400 0.192 0.000 2.178 97 D HA -0.081 4.559 4.640 -0.001 0.000 0.201 97 D C 1.977 178.401 176.300 0.206 0.000 0.980 97 D CA 1.707 55.826 54.000 0.197 0.000 0.842 97 D CB -0.487 40.364 40.800 0.084 0.000 0.948 97 D HN 0.421 nan 8.370 nan 0.000 0.472 98 T N 0.565 115.233 114.554 0.191 0.000 2.737 98 T HA -0.173 4.176 4.350 -0.001 0.000 0.265 98 T C 1.871 176.754 174.700 0.306 0.000 1.038 98 T CA 1.114 63.352 62.100 0.231 0.000 1.144 98 T CB -0.166 68.855 68.868 0.254 0.000 0.866 98 T HN 0.228 nan 8.240 nan 0.000 0.434 99 Q N 0.948 120.938 119.800 0.317 0.000 2.170 99 Q HA -0.144 4.196 4.340 -0.001 0.000 0.203 99 Q C 2.281 178.435 176.000 0.256 0.000 0.976 99 Q CA 1.361 57.348 55.803 0.308 0.000 0.858 99 Q CB -0.084 28.894 28.738 0.400 0.000 0.907 99 Q HN 0.470 nan 8.270 nan 0.000 0.433 100 K N -0.903 119.662 120.400 0.275 0.000 2.062 100 K HA -0.183 4.136 4.320 -0.001 0.000 0.205 100 K C 1.442 178.157 176.600 0.193 0.000 1.051 100 K CA 1.617 58.042 56.287 0.230 0.000 0.941 100 K CB -0.037 32.621 32.500 0.263 0.000 0.719 100 K HN 0.334 nan 8.250 nan 0.000 0.440 101 H N -0.460 118.676 119.070 0.110 0.000 2.465 101 H HA 0.256 4.811 4.556 -0.001 0.000 0.289 101 H C 0.086 175.458 175.328 0.074 0.000 1.022 101 H CA 0.631 56.728 56.048 0.082 0.000 1.340 101 H CB 0.270 30.076 29.762 0.073 0.000 1.437 101 H HN 0.028 nan 8.280 nan 0.000 0.539 102 L N -0.008 121.356 121.223 0.235 0.000 2.301 102 L HA 0.454 4.794 4.340 -0.001 0.000 0.264 102 L C -2.413 174.577 176.870 0.200 0.000 1.016 102 L CA -2.465 52.476 54.840 0.168 0.000 0.821 102 L CB 2.112 44.238 42.059 0.112 0.000 1.346 102 L HN -0.183 nan 8.230 nan 0.000 0.429 103 P HA 0.171 nan 4.420 nan 0.000 0.280 103 P C -1.045 176.396 177.300 0.234 0.000 1.300 103 P CA -0.182 63.014 63.100 0.160 0.000 0.785 103 P CB 0.861 32.628 31.700 0.112 0.000 0.874 104 V N 3.457 123.443 119.914 0.121 0.000 2.347 104 V HA 0.086 4.205 4.120 -0.001 0.000 0.280 104 V C 1.493 177.523 176.094 -0.107 0.000 1.021 104 V CA 0.069 62.365 62.300 -0.007 0.000 0.847 104 V CB 1.067 32.806 31.823 -0.141 0.000 0.990 104 V HN 0.587 nan 8.190 nan 0.000 0.444 105 S N 4.380 120.041 115.700 -0.066 0.000 2.428 105 S HA 0.127 4.597 4.470 -0.001 0.000 0.230 105 S C 0.504 174.998 174.600 -0.177 0.000 1.014 105 S CA 0.657 58.808 58.200 -0.081 0.000 0.957 105 S CB -0.030 63.158 63.200 -0.018 0.000 0.784 105 S HN 0.900 nan 8.310 nan 0.000 0.499 106 M N -1.748 117.712 119.600 -0.234 0.000 2.853 106 M HA 0.582 5.061 4.480 -0.001 0.000 0.273 106 M C -2.013 174.180 176.300 -0.177 0.000 1.128 106 M CA -0.876 54.244 55.300 -0.300 0.000 0.814 106 M CB 0.719 33.131 32.600 -0.314 0.000 1.667 106 M HN -0.012 nan 8.290 nan 0.000 0.519 107 F N 0.715 120.719 119.950 0.089 0.000 2.611 107 F HA 1.008 5.535 4.527 0.001 0.000 0.374 107 F C 0.278 176.171 175.800 0.155 0.000 1.110 107 F CA -0.520 57.579 58.000 0.166 0.000 1.090 107 F CB 2.160 41.223 39.000 0.105 0.000 1.388 107 F HN 0.895 nan 8.300 nan 0.000 0.501 108 A N 0.841 123.920 122.820 0.431 0.000 2.594 108 A HA 0.632 4.952 4.320 -0.001 0.000 0.296 108 A C -1.486 176.227 177.584 0.215 0.000 1.056 108 A CA -0.645 51.538 52.037 0.243 0.000 0.693 108 A CB 0.983 20.147 19.000 0.273 0.000 1.278 108 A HN 0.690 nan 8.150 nan 0.000 0.408 109 I N -0.757 119.841 120.570 0.045 0.000 2.562 109 I HA 0.851 5.021 4.170 -0.001 0.000 0.301 109 I C -0.943 175.187 176.117 0.022 0.000 1.003 109 I CA -0.531 60.796 61.300 0.046 0.000 1.127 109 I CB 2.136 40.052 38.000 -0.139 0.000 1.304 109 I HN 0.600 nan 8.210 nan 0.000 0.446 110 D N 2.813 123.158 120.400 -0.091 0.000 2.819 110 D HA 0.699 5.339 4.640 -0.001 0.000 0.232 110 D C -0.971 174.954 176.300 -0.625 0.000 1.160 110 D CA -0.164 53.656 54.000 -0.300 0.000 0.858 110 D CB 2.816 43.582 40.800 -0.056 0.000 1.610 110 D HN 0.993 nan 8.370 nan 0.000 0.481 111 G N 1.367 109.516 108.800 -1.084 0.000 2.687 111 G HA2 0.405 4.365 3.960 -0.001 0.000 0.291 111 G HA3 0.405 4.365 3.960 -0.001 0.000 0.291 111 G C -1.454 173.065 174.900 -0.636 0.000 1.420 111 G CA -0.385 44.180 45.100 -0.891 0.000 0.796 111 G HN 0.318 nan 8.290 nan 0.000 0.485 112 E N -0.005 120.168 120.200 -0.044 0.000 2.222 112 E HA 0.335 4.684 4.350 -0.001 0.000 0.267 112 E C 1.564 178.393 176.600 0.381 0.000 0.884 112 E CA -0.550 55.949 56.400 0.165 0.000 0.764 112 E CB 2.175 31.919 29.700 0.072 0.000 1.169 112 E HN 0.529 nan 8.360 nan 0.000 0.413 113 V N 1.918 122.047 119.914 0.358 0.000 2.546 113 V HA -0.236 3.883 4.120 -0.001 0.000 0.254 113 V C 1.614 177.810 176.094 0.171 0.000 1.076 113 V CA 2.679 65.119 62.300 0.233 0.000 1.087 113 V CB -1.332 30.541 31.823 0.083 0.000 0.674 113 V HN 0.741 nan 8.190 nan 0.000 0.470 114 T N -3.280 111.359 114.554 0.143 0.000 3.023 114 T HA 0.323 4.673 4.350 -0.001 0.000 0.249 114 T C 1.799 176.574 174.700 0.125 0.000 1.050 114 T CA 0.866 63.032 62.100 0.111 0.000 1.088 114 T CB 0.214 69.126 68.868 0.074 0.000 0.946 114 T HN 0.590 nan 8.240 nan 0.000 0.480 115 G N 0.535 109.419 108.800 0.140 0.000 2.662 115 G HA2 0.509 4.469 3.960 -0.001 0.000 0.212 115 G HA3 0.509 4.469 3.960 -0.001 0.000 0.212 115 G C 0.975 175.989 174.900 0.189 0.000 1.141 115 G CA 0.184 45.368 45.100 0.141 0.000 0.797 115 G HN 1.108 nan 8.290 nan 0.000 0.531 116 G N -0.444 108.499 108.800 0.238 0.000 2.660 116 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.215 116 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.215 116 G C -0.144 174.913 174.900 0.262 0.000 1.345 116 G CA -0.375 44.910 45.100 0.307 0.000 0.877 116 G HN 0.857 nan 8.290 nan 0.000 0.549 117 F N 1.700 121.744 119.950 0.156 0.000 2.628 117 F HA 0.411 4.937 4.527 -0.003 0.000 0.362 117 F C 1.740 177.492 175.800 -0.081 0.000 1.148 117 F CA 1.688 59.691 58.000 0.005 0.000 1.352 117 F CB 0.664 39.660 39.000 -0.006 0.000 1.081 117 F HN 0.812 nan 8.300 nan 0.000 0.605 118 K N 2.503 122.146 120.400 -1.261 0.000 2.591 118 K HA 0.234 4.554 4.320 -0.001 0.000 0.207 118 K C -1.111 174.963 176.600 -0.877 0.000 1.711 118 K CA -0.479 55.293 56.287 -0.858 0.000 1.059 118 K CB 0.237 32.530 32.500 -0.345 0.000 1.449 118 K HN 0.553 nan 8.250 nan 0.000 0.605 119 K N 0.859 120.584 120.400 -1.126 0.000 2.579 119 K HA 0.384 4.703 4.320 -0.001 0.000 0.284 119 K C -1.329 175.090 176.600 -0.302 0.000 0.990 119 K CA -0.716 55.230 56.287 -0.567 0.000 0.880 119 K CB 1.836 34.025 32.500 -0.518 0.000 1.488 119 K HN 0.044 nan 8.250 nan 0.000 0.425 120 T N -1.790 112.682 114.554 -0.137 0.000 2.901 120 T HA 0.632 4.981 4.350 -0.001 0.000 0.293 120 T C -1.123 173.429 174.700 -0.247 0.000 1.084 120 T CA -0.650 61.458 62.100 0.012 0.000 1.008 120 T CB 0.839 69.816 68.868 0.181 0.000 1.170 120 T HN 0.478 nan 8.240 nan 0.000 0.509 121 Y N -0.498 119.793 120.300 -0.015 0.000 2.570 121 Y HA 0.731 5.281 4.550 -0.001 0.000 0.345 121 Y C 0.035 175.932 175.900 -0.004 0.000 1.014 121 Y CA -1.250 56.770 58.100 -0.134 0.000 1.063 121 Y CB 2.357 40.649 38.460 -0.280 0.000 1.272 121 Y HN 1.096 nan 8.280 nan 0.000 0.477 122 A N 2.339 125.109 122.820 -0.084 0.000 2.410 122 A HA 0.696 5.016 4.320 -0.001 0.000 0.289 122 A C -1.700 175.488 177.584 -0.659 0.000 1.200 122 A CA -0.491 51.464 52.037 -0.136 0.000 0.751 122 A CB -0.197 18.731 19.000 -0.121 0.000 1.161 122 A HN 0.524 nan 8.150 nan 0.000 0.459 123 F N 1.269 120.933 119.950 -0.476 0.000 2.384 123 F HA 0.643 5.170 4.527 -0.001 0.000 0.338 123 F C 0.070 175.504 175.800 -0.610 0.000 1.103 123 F CA -0.080 57.618 58.000 -0.503 0.000 1.157 123 F CB 0.973 39.815 39.000 -0.263 0.000 1.167 123 F HN 0.478 nan 8.300 nan 0.000 0.529 124 F N 1.746 121.764 119.950 0.112 0.000 2.507 124 F HA 0.496 5.023 4.527 -0.001 0.000 0.327 124 F C -2.237 173.604 175.800 0.067 0.000 1.068 124 F CA -2.767 55.270 58.000 0.060 0.000 0.965 124 F CB 1.095 40.109 39.000 0.023 0.000 1.192 124 F HN 0.231 nan 8.300 nan 0.000 0.476 125 P HA 0.050 nan 4.420 nan 0.000 0.267 125 P C 0.462 177.845 177.300 0.137 0.000 1.209 125 P CA 0.356 63.539 63.100 0.138 0.000 0.763 125 P CB 0.656 32.416 31.700 0.101 0.000 0.816 126 T N 1.241 115.863 114.554 0.113 0.000 2.803 126 T HA -0.198 4.152 4.350 -0.001 0.000 0.269 126 T C 0.939 175.690 174.700 0.086 0.000 1.052 126 T CA 2.093 64.258 62.100 0.108 0.000 1.136 126 T CB -0.707 68.218 68.868 0.095 0.000 0.864 126 T HN 0.610 nan 8.240 nan 0.000 0.467 127 D N 0.125 120.566 120.400 0.068 0.000 2.340 127 D HA 0.027 4.667 4.640 -0.001 0.000 0.220 127 D C 0.765 177.093 176.300 0.047 0.000 1.039 127 D CA 0.083 54.114 54.000 0.052 0.000 0.866 127 D CB -0.348 40.476 40.800 0.039 0.000 0.913 127 D HN 0.425 nan 8.370 nan 0.000 0.523 128 N N -0.021 118.714 118.700 0.058 0.000 2.622 128 N HA 0.108 4.848 4.740 -0.001 0.000 0.293 128 N C -0.734 174.796 175.510 0.033 0.000 1.788 128 N CA -0.366 52.709 53.050 0.042 0.000 0.860 128 N CB 0.219 38.733 38.487 0.045 0.000 1.388 128 N HN -0.029 nan 8.380 nan 0.000 0.496 129 M N 2.208 121.827 119.600 0.032 0.000 2.217 129 M HA 0.296 4.776 4.480 -0.001 0.000 0.354 129 M C -2.103 174.131 176.300 -0.110 0.000 1.225 129 M CA -1.226 54.068 55.300 -0.010 0.000 1.137 129 M CB 0.722 33.349 32.600 0.045 0.000 1.576 129 M HN 0.124 nan 8.290 nan 0.000 0.461 130 P HA 0.251 nan 4.420 nan 0.000 0.276 130 P C -0.407 176.783 177.300 -0.183 0.000 1.252 130 P CA -0.247 62.680 63.100 -0.289 0.000 0.802 130 P CB 0.861 32.231 31.700 -0.550 0.000 1.035 131 G N -0.263 108.472 108.800 -0.108 0.000 2.705 131 G HA2 0.346 4.306 3.960 -0.001 0.000 0.299 131 G HA3 0.346 4.306 3.960 -0.001 0.000 0.299 131 G C 0.992 175.879 174.900 -0.022 0.000 1.315 131 G CA -0.665 44.415 45.100 -0.032 0.000 1.045 131 G HN 0.235 nan 8.290 nan 0.000 0.517 132 V N 0.767 120.718 119.914 0.062 0.000 2.407 132 V HA -0.164 3.956 4.120 -0.001 0.000 0.248 132 V C 3.209 179.342 176.094 0.066 0.000 1.055 132 V CA 2.602 64.966 62.300 0.107 0.000 1.049 132 V CB -0.880 31.094 31.823 0.252 0.000 0.662 132 V HN 0.791 nan 8.190 nan 0.000 0.455 133 A N 0.032 122.881 122.820 0.048 0.000 1.898 133 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 133 A C 2.120 179.708 177.584 0.008 0.000 1.181 133 A CA 1.817 53.872 52.037 0.031 0.000 0.620 133 A CB -0.453 18.564 19.000 0.028 0.000 0.819 133 A HN 0.565 nan 8.150 nan 0.000 0.442 134 E N 0.174 120.365 120.200 -0.015 0.000 2.110 134 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 134 E C 1.864 178.435 176.600 -0.048 0.000 0.988 134 E CA 1.138 57.519 56.400 -0.032 0.000 0.804 134 E CB -0.300 29.358 29.700 -0.069 0.000 0.745 134 E HN 0.629 nan 8.360 nan 0.000 0.458 135 L N 0.576 121.756 121.223 -0.070 0.000 2.109 135 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 135 L C 2.316 179.160 176.870 -0.042 0.000 1.086 135 L CA 1.204 56.000 54.840 -0.073 0.000 0.760 135 L CB -0.434 41.567 42.059 -0.096 0.000 0.910 135 L HN 0.199 nan 8.230 nan 0.000 0.437 136 S N -0.064 115.627 115.700 -0.015 0.000 2.507 136 S HA -0.030 4.440 4.470 -0.001 0.000 0.235 136 S C 1.788 176.382 174.600 -0.010 0.000 0.988 136 S CA 0.622 58.817 58.200 -0.008 0.000 0.944 136 S CB -0.191 63.020 63.200 0.018 0.000 0.762 136 S HN 0.315 nan 8.310 nan 0.000 0.526 137 A N 0.840 123.655 122.820 -0.009 0.000 2.251 137 A HA 0.453 4.773 4.320 -0.001 0.000 0.209 137 A C 0.719 178.280 177.584 -0.037 0.000 1.187 137 A CA -0.334 51.706 52.037 0.005 0.000 0.823 137 A CB -0.440 18.581 19.000 0.035 0.000 0.846 137 A HN 0.592 nan 8.150 nan 0.000 0.486 138 I N 0.720 121.231 120.570 -0.098 0.000 2.452 138 I HA 0.102 4.272 4.170 -0.001 0.000 0.287 138 I C -1.444 174.608 176.117 -0.108 0.000 1.079 138 I CA -1.750 59.408 61.300 -0.236 0.000 1.387 138 I CB 1.216 39.097 38.000 -0.198 0.000 1.404 138 I HN 0.053 nan 8.210 nan 0.000 0.522 139 P HA -0.244 nan 4.420 nan 0.000 0.217 139 P C 1.277 178.629 177.300 0.087 0.000 1.162 139 P CA 1.595 64.710 63.100 0.025 0.000 0.901 139 P CB 0.102 31.835 31.700 0.055 0.000 0.793 140 S N -3.062 112.700 115.700 0.103 0.000 2.593 140 S HA 0.135 4.604 4.470 -0.001 0.000 0.217 140 S C 0.819 175.635 174.600 0.360 0.000 0.966 140 S CA -0.178 58.157 58.200 0.225 0.000 0.914 140 S CB -0.860 62.451 63.200 0.186 0.000 0.776 140 S HN -0.035 nan 8.310 nan 0.000 0.523 141 M N 3.074 122.770 119.600 0.159 0.000 2.245 141 M HA 0.321 4.800 4.480 -0.001 0.000 0.344 141 M C -2.826 173.404 176.300 -0.117 0.000 1.170 141 M CA -2.025 53.292 55.300 0.027 0.000 1.135 141 M CB -0.076 32.496 32.600 -0.047 0.000 1.574 141 M HN -0.132 nan 8.290 nan 0.000 0.452 142 P HA 0.110 nan 4.420 nan 0.000 0.268 142 P C -2.297 174.783 177.300 -0.367 0.000 1.205 142 P CA -0.742 61.786 63.100 -0.953 0.000 0.771 142 P CB 0.155 31.115 31.700 -1.232 0.000 0.858 143 P HA -0.161 nan 4.420 nan 0.000 0.220 143 P C 1.166 178.402 177.300 -0.108 0.000 1.148 143 P CA 1.357 64.400 63.100 -0.094 0.000 0.803 143 P CB -0.234 31.449 31.700 -0.029 0.000 0.782 144 A N -0.570 122.155 122.820 -0.157 0.000 2.032 144 A HA -0.183 4.137 4.320 -0.001 0.000 0.221 144 A C 2.227 179.753 177.584 -0.098 0.000 1.165 144 A CA 1.684 53.642 52.037 -0.132 0.000 0.645 144 A CB -1.679 17.228 19.000 -0.155 0.000 0.807 144 A HN 0.053 nan 8.150 nan 0.000 0.453 145 V N -0.388 119.480 119.914 -0.077 0.000 2.261 145 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 145 V C 3.049 179.167 176.094 0.039 0.000 1.047 145 V CA 2.011 64.339 62.300 0.047 0.000 1.015 145 V CB -1.258 30.574 31.823 0.015 0.000 0.642 145 V HN 0.611 nan 8.190 nan 0.000 0.446 146 A N -0.235 122.580 122.820 -0.009 0.000 1.930 146 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 146 A C 2.095 179.650 177.584 -0.049 0.000 1.175 146 A CA 1.696 53.727 52.037 -0.009 0.000 0.627 146 A CB -0.495 18.498 19.000 -0.010 0.000 0.815 146 A HN 0.648 nan 8.150 nan 0.000 0.443 147 E N -0.020 120.135 120.200 -0.074 0.000 2.338 147 E HA -0.089 4.260 4.350 -0.001 0.000 0.197 147 E C 0.677 177.179 176.600 -0.163 0.000 1.007 147 E CA 0.750 57.093 56.400 -0.096 0.000 0.849 147 E CB -0.084 29.566 29.700 -0.084 0.000 0.774 147 E HN 0.552 nan 8.360 nan 0.000 0.506 148 N N -0.243 118.303 118.700 -0.257 0.000 2.187 148 N HA 0.146 4.885 4.740 -0.001 0.000 0.212 148 N C 1.111 176.243 175.510 -0.630 0.000 1.152 148 N CA 0.257 52.994 53.050 -0.522 0.000 0.872 148 N CB 0.814 38.811 38.487 -0.816 0.000 1.025 148 N HN 0.052 nan 8.380 nan 0.000 0.514 149 A N 1.705 124.382 122.820 -0.237 0.000 1.892 149 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 149 A C 2.017 179.583 177.584 -0.030 0.000 1.188 149 A CA 1.385 53.408 52.037 -0.022 0.000 0.631 149 A CB -0.339 18.688 19.000 0.045 0.000 0.822 149 A HN 0.297 nan 8.150 nan 0.000 0.447 150 E N -0.626 119.529 120.200 -0.075 0.000 2.077 150 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 150 E C 2.028 178.601 176.600 -0.045 0.000 0.989 150 E CA 1.147 57.520 56.400 -0.046 0.000 0.800 150 E CB -0.282 29.387 29.700 -0.052 0.000 0.746 150 E HN 0.671 nan 8.360 nan 0.000 0.452 151 L N 0.236 121.389 121.223 -0.116 0.000 2.056 151 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 151 L C 2.133 179.064 176.870 0.103 0.000 1.078 151 L CA 1.217 56.032 54.840 -0.042 0.000 0.749 151 L CB -0.171 41.787 42.059 -0.170 0.000 0.901 151 L HN 0.106 nan 8.230 nan 0.000 0.433 152 F N -0.028 119.934 119.950 0.020 0.000 2.075 152 F HA -0.272 4.254 4.527 -0.001 0.000 0.297 152 F C 2.688 178.460 175.800 -0.048 0.000 1.113 152 F CA 0.653 58.613 58.000 -0.067 0.000 1.218 152 F CB -0.545 38.410 39.000 -0.073 0.000 0.984 152 F HN 0.223 nan 8.300 nan 0.000 0.472 153 A N 0.445 123.369 122.820 0.173 0.000 1.978 153 A HA -0.263 4.057 4.320 -0.001 0.000 0.220 153 A C 2.090 179.684 177.584 0.016 0.000 1.170 153 A CA 1.887 53.969 52.037 0.075 0.000 0.636 153 A CB -0.920 18.111 19.000 0.052 0.000 0.810 153 A HN 0.421 nan 8.150 nan 0.000 0.448 154 R N -2.060 118.435 120.500 -0.009 0.000 2.189 154 R HA -0.116 4.223 4.340 -0.001 0.000 0.223 154 R C 0.682 176.796 176.300 -0.310 0.000 1.092 154 R CA 1.542 57.539 56.100 -0.171 0.000 0.989 154 R CB -0.298 29.855 30.300 -0.245 0.000 0.876 154 R HN 0.564 nan 8.270 nan 0.000 0.457 155 Y N -0.840 119.443 120.300 -0.028 0.000 2.555 155 Y HA 0.346 4.896 4.550 -0.000 0.000 0.259 155 Y C 1.118 176.979 175.900 -0.064 0.000 1.179 155 Y CA 0.171 58.247 58.100 -0.040 0.000 1.230 155 Y CB 1.356 39.791 38.460 -0.042 0.000 1.146 155 Y HN 0.304 nan 8.280 nan 0.000 0.526 156 G N 0.942 109.764 108.800 0.036 0.000 2.147 156 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.244 156 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.244 156 G C -0.219 174.642 174.900 -0.064 0.000 1.005 156 G CA -0.153 44.947 45.100 0.000 0.000 0.713 156 G HN 0.288 nan 8.290 nan 0.000 0.515 157 L N 0.622 121.736 121.223 -0.182 0.000 2.288 157 L HA 0.500 4.840 4.340 -0.001 0.000 0.283 157 L C 0.979 177.719 176.870 -0.217 0.000 1.072 157 L CA -0.100 54.401 54.840 -0.565 0.000 0.862 157 L CB 0.998 42.208 42.059 -1.414 0.000 1.245 157 L HN 0.297 nan 8.230 nan 0.000 0.432 158 D N 1.378 121.821 120.400 0.071 0.000 3.206 158 D HA 0.053 4.692 4.640 -0.001 0.000 0.267 158 D C 0.433 176.863 176.300 0.217 0.000 1.506 158 D CA 0.237 54.332 54.000 0.158 0.000 1.173 158 D CB 0.718 41.569 40.800 0.085 0.000 1.141 158 D HN -0.036 nan 8.370 nan 0.000 0.350 159 K N 0.781 121.280 120.400 0.166 0.000 2.368 159 K HA 0.311 4.630 4.320 -0.001 0.000 0.282 159 K C -0.697 175.955 176.600 0.086 0.000 1.035 159 K CA -0.232 56.116 56.287 0.102 0.000 0.973 159 K CB 1.625 34.177 32.500 0.087 0.000 0.957 159 K HN 0.087 nan 8.250 nan 0.000 0.474 160 V N 3.399 123.291 119.914 -0.037 0.000 2.409 160 V HA 0.065 4.184 4.120 -0.001 0.000 0.291 160 V C 1.085 177.232 176.094 0.088 0.000 1.020 160 V CA -0.545 61.690 62.300 -0.110 0.000 0.848 160 V CB 1.508 33.174 31.823 -0.262 0.000 0.990 160 V HN 0.679 nan 8.190 nan 0.000 0.430 161 Q N 4.786 124.650 119.800 0.106 0.000 2.331 161 Q HA 0.258 4.598 4.340 -0.001 0.000 0.203 161 Q C 0.248 176.320 176.000 0.122 0.000 0.944 161 Q CA 1.055 56.955 55.803 0.161 0.000 0.892 161 Q CB 0.293 29.096 28.738 0.108 0.000 0.983 161 Q HN 0.818 nan 8.270 nan 0.000 0.482 162 M N -3.044 116.582 119.600 0.044 0.000 3.015 162 M HA 0.436 4.916 4.480 -0.001 0.000 0.272 162 M C -1.479 174.782 176.300 -0.065 0.000 1.085 162 M CA -0.498 54.613 55.300 -0.314 0.000 0.795 162 M CB 1.367 33.451 32.600 -0.859 0.000 1.632 162 M HN -0.100 nan 8.290 nan 0.000 0.535 163 T N -0.707 113.737 114.554 -0.183 0.000 2.896 163 T HA 0.888 5.237 4.350 -0.001 0.000 0.297 163 T C -0.615 174.005 174.700 -0.134 0.000 1.108 163 T CA -0.183 61.908 62.100 -0.016 0.000 1.004 163 T CB 1.832 70.708 68.868 0.013 0.000 1.159 163 T HN 1.202 nan 8.240 nan 0.000 0.499 164 S N 1.024 116.640 115.700 -0.139 0.000 2.548 164 S HA 0.792 5.262 4.470 -0.001 0.000 0.286 164 S C -1.132 173.236 174.600 -0.387 0.000 1.098 164 S CA -1.036 56.885 58.200 -0.465 0.000 0.930 164 S CB 1.397 64.169 63.200 -0.713 0.000 1.070 164 S HN 0.656 nan 8.310 nan 0.000 0.480 165 M N 2.673 121.984 119.600 -0.482 0.000 2.243 165 M HA 0.453 4.933 4.480 -0.001 0.000 0.324 165 M C -1.081 174.797 176.300 -0.703 0.000 1.031 165 M CA -0.349 54.633 55.300 -0.530 0.000 0.949 165 M CB 1.705 33.935 32.600 -0.617 0.000 1.615 165 M HN 0.753 nan 8.290 nan 0.000 0.430 166 D N 2.198 122.274 120.400 -0.540 0.000 2.454 166 D HA 0.167 4.807 4.640 -0.001 0.000 0.225 166 D C -0.026 176.027 176.300 -0.411 0.000 1.081 166 D CA -0.084 53.657 54.000 -0.432 0.000 0.864 166 D CB 0.550 41.210 40.800 -0.233 0.000 1.040 166 D HN 0.551 nan 8.370 nan 0.000 0.517 167 Y N 2.349 122.530 120.300 -0.199 0.000 2.352 167 Y HA -0.058 4.491 4.550 -0.001 0.000 0.292 167 Y C 2.287 178.272 175.900 0.141 0.000 1.136 167 Y CA 0.768 58.840 58.100 -0.045 0.000 1.227 167 Y CB 0.157 38.566 38.460 -0.085 0.000 0.991 167 Y HN 0.264 nan 8.280 nan 0.000 0.545 168 K N 0.186 120.714 120.400 0.214 0.000 2.137 168 K HA -0.036 4.284 4.320 -0.001 0.000 0.202 168 K C 1.498 178.158 176.600 0.099 0.000 1.052 168 K CA 1.042 57.461 56.287 0.220 0.000 0.961 168 K CB -0.021 32.587 32.500 0.180 0.000 0.741 168 K HN 0.258 nan 8.250 nan 0.000 0.452 169 K N 0.346 120.767 120.400 0.035 0.000 2.353 169 K HA 0.158 4.478 4.320 -0.001 0.000 0.195 169 K C -0.376 176.231 176.600 0.012 0.000 1.031 169 K CA -0.106 56.191 56.287 0.016 0.000 1.079 169 K CB 0.552 33.053 32.500 0.003 0.000 0.857 169 K HN 0.011 nan 8.250 nan 0.000 0.535 170 R N 1.932 122.432 120.500 -0.001 0.000 3.146 170 R HA -0.194 4.145 4.340 -0.001 0.000 0.250 170 R C -0.956 175.473 176.300 0.214 0.000 0.912 170 R CA 0.538 56.660 56.100 0.037 0.000 0.633 170 R CB -1.821 28.434 30.300 -0.074 0.000 1.180 170 R HN 0.372 nan 8.270 nan 0.000 0.464 171 Q N -0.478 119.385 119.800 0.106 0.000 2.495 171 Q HA 0.747 5.086 4.340 -0.001 0.000 0.287 171 Q C -0.838 175.120 176.000 -0.069 0.000 1.078 171 Q CA -1.146 54.674 55.803 0.029 0.000 0.793 171 Q CB 3.222 31.943 28.738 -0.030 0.000 1.459 171 Q HN 0.052 nan 8.270 nan 0.000 0.422 172 V N 1.537 121.352 119.914 -0.165 0.000 2.789 172 V HA 0.472 4.592 4.120 -0.001 0.000 0.311 172 V C -0.989 174.982 176.094 -0.205 0.000 1.073 172 V CA -0.953 61.221 62.300 -0.209 0.000 0.921 172 V CB 2.164 33.819 31.823 -0.280 0.000 1.009 172 V HN 0.674 nan 8.190 nan 0.000 0.426 173 N N 3.113 121.678 118.700 -0.226 0.000 2.370 173 N HA 0.715 5.454 4.740 -0.001 0.000 0.303 173 N C -1.178 174.101 175.510 -0.386 0.000 1.103 173 N CA -0.476 52.380 53.050 -0.323 0.000 0.848 173 N CB 2.236 40.438 38.487 -0.475 0.000 1.235 173 N HN 0.540 nan 8.380 nan 0.000 0.496 174 L N 2.313 123.239 121.223 -0.496 0.000 2.319 174 L HA 0.403 4.743 4.340 -0.001 0.000 0.281 174 L C -0.945 175.467 176.870 -0.762 0.000 1.005 174 L CA -0.796 53.691 54.840 -0.589 0.000 0.828 174 L CB 0.718 42.324 42.059 -0.756 0.000 1.227 174 L HN 0.423 nan 8.230 nan 0.000 0.415 175 Y N 2.959 122.974 120.300 -0.476 0.000 2.595 175 Y HA 0.314 4.864 4.550 -0.001 0.000 0.347 175 Y C 0.164 175.849 175.900 -0.359 0.000 1.025 175 Y CA -0.411 57.481 58.100 -0.347 0.000 1.295 175 Y CB -0.057 38.201 38.460 -0.338 0.000 1.147 175 Y HN 0.325 nan 8.280 nan 0.000 0.515 176 F N 1.155 121.049 119.950 -0.094 0.000 2.459 176 F HA 0.294 4.821 4.527 -0.001 0.000 0.346 176 F C 1.008 176.775 175.800 -0.055 0.000 1.128 176 F CA 0.417 58.357 58.000 -0.101 0.000 1.268 176 F CB 0.861 39.755 39.000 -0.177 0.000 1.161 176 F HN 0.335 nan 8.300 nan 0.000 0.583 177 S N -0.011 115.790 115.700 0.170 0.000 2.811 177 S HA 0.377 4.847 4.470 -0.001 0.000 0.311 177 S C -0.844 173.847 174.600 0.151 0.000 1.152 177 S CA -0.676 57.602 58.200 0.130 0.000 0.864 177 S CB 0.904 64.184 63.200 0.133 0.000 1.226 177 S HN 0.706 nan 8.310 nan 0.000 0.541 178 E N 0.632 120.939 120.200 0.179 0.000 2.269 178 E HA -0.188 4.162 4.350 -0.001 0.000 0.223 178 E C -0.767 175.923 176.600 0.150 0.000 1.244 178 E CA 0.279 56.788 56.400 0.180 0.000 0.713 178 E CB -1.823 27.960 29.700 0.138 0.000 1.178 178 E HN 0.440 nan 8.360 nan 0.000 0.370 179 L N 1.252 122.568 121.223 0.156 0.000 2.410 179 L HA 0.111 4.450 4.340 -0.001 0.000 0.273 179 L C 1.338 178.284 176.870 0.126 0.000 1.152 179 L CA -0.050 54.860 54.840 0.117 0.000 0.855 179 L CB 0.602 42.719 42.059 0.096 0.000 1.129 179 L HN 0.194 nan 8.230 nan 0.000 0.463 180 S N 2.266 118.021 115.700 0.091 0.000 2.624 180 S HA 0.406 4.876 4.470 -0.001 0.000 0.263 180 S C 1.080 175.731 174.600 0.084 0.000 1.287 180 S CA -0.196 58.053 58.200 0.081 0.000 0.990 180 S CB 1.619 64.854 63.200 0.057 0.000 0.950 180 S HN 0.673 nan 8.310 nan 0.000 0.561 181 A N 1.004 123.867 122.820 0.072 0.000 1.898 181 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 181 A C 2.383 180.002 177.584 0.058 0.000 1.181 181 A CA 1.422 53.498 52.037 0.066 0.000 0.620 181 A CB -1.174 17.856 19.000 0.050 0.000 0.819 181 A HN 0.997 nan 8.150 nan 0.000 0.442 182 Q N -1.254 118.575 119.800 0.049 0.000 2.291 182 Q HA -0.094 4.246 4.340 -0.001 0.000 0.205 182 Q C 1.609 177.649 176.000 0.066 0.000 0.970 182 Q CA 1.689 57.519 55.803 0.045 0.000 0.876 182 Q CB -0.856 27.899 28.738 0.029 0.000 0.935 182 Q HN 0.410 nan 8.270 nan 0.000 0.455 183 T N 1.785 116.385 114.554 0.077 0.000 2.777 183 T HA -0.007 4.343 4.350 -0.001 0.000 0.266 183 T C 1.522 176.297 174.700 0.125 0.000 1.040 183 T CA 1.011 63.174 62.100 0.105 0.000 1.141 183 T CB -0.058 68.860 68.868 0.082 0.000 0.868 183 T HN 0.261 nan 8.240 nan 0.000 0.444 184 L N 0.643 121.931 121.223 0.109 0.000 2.591 184 L HA 0.168 4.508 4.340 -0.001 0.000 0.228 184 L C 0.803 177.711 176.870 0.064 0.000 1.133 184 L CA -0.009 54.898 54.840 0.112 0.000 0.880 184 L CB -0.195 41.932 42.059 0.113 0.000 1.033 184 L HN 0.116 nan 8.230 nan 0.000 0.450 185 E N 0.568 120.804 120.200 0.059 0.000 2.415 185 E HA 0.014 4.364 4.350 -0.001 0.000 0.262 185 E C 1.077 177.691 176.600 0.024 0.000 1.038 185 E CA 0.508 56.929 56.400 0.036 0.000 0.921 185 E CB 1.207 30.929 29.700 0.037 0.000 0.950 185 E HN 0.142 nan 8.360 nan 0.000 0.438 186 A N 3.959 126.781 122.820 0.003 0.000 1.892 186 A HA -0.277 4.043 4.320 -0.001 0.000 0.218 186 A C 1.813 179.398 177.584 0.002 0.000 1.188 186 A CA 2.031 54.061 52.037 -0.012 0.000 0.631 186 A CB -0.374 18.616 19.000 -0.017 0.000 0.822 186 A HN 0.558 nan 8.150 nan 0.000 0.447 187 E N -0.384 119.825 120.200 0.016 0.000 2.110 187 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 187 E C 2.305 178.943 176.600 0.064 0.000 0.988 187 E CA 1.283 57.700 56.400 0.028 0.000 0.804 187 E CB -0.420 29.294 29.700 0.023 0.000 0.745 187 E HN 0.584 nan 8.360 nan 0.000 0.458 188 S N -0.274 115.478 115.700 0.087 0.000 2.355 188 S HA -0.121 4.349 4.470 -0.001 0.000 0.222 188 S C 2.052 176.750 174.600 0.163 0.000 1.031 188 S CA 1.110 59.414 58.200 0.174 0.000 0.993 188 S CB -0.288 63.016 63.200 0.175 0.000 0.859 188 S HN 0.109 nan 8.310 nan 0.000 0.453 189 V N 2.400 122.364 119.914 0.083 0.000 2.332 189 V HA -0.169 3.950 4.120 -0.001 0.000 0.248 189 V C 2.457 178.553 176.094 0.002 0.000 1.055 189 V CA 1.956 64.280 62.300 0.041 0.000 1.038 189 V CB -0.774 31.020 31.823 -0.049 0.000 0.651 189 V HN 0.478 nan 8.190 nan 0.000 0.450 190 L N 0.005 121.228 121.223 0.000 0.000 2.017 190 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 190 L C 2.777 179.653 176.870 0.011 0.000 1.073 190 L CA 1.661 56.495 54.840 -0.011 0.000 0.745 190 L CB -0.898 41.154 42.059 -0.013 0.000 0.894 190 L HN 0.360 nan 8.230 nan 0.000 0.432 191 A N 0.041 122.902 122.820 0.068 0.000 1.908 191 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 191 A C 2.208 179.837 177.584 0.074 0.000 1.181 191 A CA 1.809 53.919 52.037 0.121 0.000 0.627 191 A CB -0.722 18.417 19.000 0.230 0.000 0.818 191 A HN 0.325 nan 8.150 nan 0.000 0.445 192 L N 0.680 121.852 121.223 -0.085 0.000 1.970 192 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 192 L C 2.637 179.380 176.870 -0.212 0.000 1.071 192 L CA 2.721 57.271 54.840 -0.483 0.000 0.751 192 L CB -0.885 40.738 42.059 -0.727 0.000 0.889 192 L HN 0.441 nan 8.230 nan 0.000 0.432 193 V N -1.792 118.062 119.914 -0.101 0.000 2.332 193 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 193 V C 2.603 178.669 176.094 -0.047 0.000 1.055 193 V CA 2.078 64.347 62.300 -0.052 0.000 1.038 193 V CB -1.046 30.764 31.823 -0.023 0.000 0.651 193 V HN 0.523 nan 8.190 nan 0.000 0.450 194 R N 0.171 120.649 120.500 -0.037 0.000 2.096 194 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 194 R C 2.516 178.805 176.300 -0.018 0.000 1.127 194 R CA 1.941 58.027 56.100 -0.023 0.000 0.968 194 R CB -0.375 29.919 30.300 -0.010 0.000 0.861 194 R HN 0.721 nan 8.270 nan 0.000 0.440 195 E N 0.405 120.594 120.200 -0.019 0.000 2.274 195 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 195 E C 1.376 177.954 176.600 -0.036 0.000 0.996 195 E CA 0.632 57.025 56.400 -0.011 0.000 0.840 195 E CB 0.226 29.941 29.700 0.025 0.000 0.772 195 E HN 0.307 nan 8.360 nan 0.000 0.491 196 L N -1.318 119.873 121.223 -0.052 0.000 2.590 196 L HA 0.275 4.615 4.340 -0.001 0.000 0.227 196 L C 1.135 177.986 176.870 -0.031 0.000 1.099 196 L CA 0.278 55.088 54.840 -0.050 0.000 0.872 196 L CB 0.449 42.471 42.059 -0.062 0.000 1.088 196 L HN 0.206 nan 8.230 nan 0.000 0.479 197 G N 1.671 110.456 108.800 -0.024 0.000 2.289 197 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.280 197 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.280 197 G C -0.229 174.669 174.900 -0.002 0.000 1.089 197 G CA 0.014 45.106 45.100 -0.013 0.000 0.939 197 G HN 0.201 nan 8.290 nan 0.000 0.499 198 L N -1.290 119.932 121.223 -0.001 0.000 2.304 198 L HA 0.609 4.949 4.340 -0.001 0.000 0.268 198 L C 1.021 177.916 176.870 0.042 0.000 1.010 198 L CA -1.706 53.150 54.840 0.026 0.000 0.813 198 L CB 1.052 43.124 42.059 0.021 0.000 1.315 198 L HN 0.300 nan 8.230 nan 0.000 0.445 199 H N 0.089 119.146 119.070 -0.021 0.000 3.064 199 H HA 0.070 4.626 4.556 -0.000 0.000 0.329 199 H C -0.801 174.511 175.328 -0.026 0.000 1.020 199 H CA 0.108 56.142 56.048 -0.023 0.000 1.402 199 H CB 0.632 30.376 29.762 -0.031 0.000 1.379 199 H HN 0.172 nan 8.280 nan 0.000 0.594 200 V N 9.047 128.645 119.914 -0.526 0.000 2.455 200 V HA 0.192 4.312 4.120 -0.001 0.000 0.273 200 V C -1.722 174.155 176.094 -0.362 0.000 1.045 200 V CA -1.347 60.747 62.300 -0.343 0.000 0.976 200 V CB 0.839 32.501 31.823 -0.269 0.000 0.993 200 V HN 0.837 nan 8.190 nan 0.000 0.475 201 P HA 0.244 nan 4.420 nan 0.000 0.278 201 P C -0.801 176.450 177.300 -0.082 0.000 1.238 201 P CA -0.436 62.617 63.100 -0.077 0.000 0.794 201 P CB 1.074 32.713 31.700 -0.101 0.000 0.955 202 N N 0.516 119.193 118.700 -0.038 0.000 2.514 202 N HA 0.051 4.790 4.740 -0.001 0.000 0.299 202 N C 1.125 176.613 175.510 -0.037 0.000 1.292 202 N CA -0.457 52.572 53.050 -0.035 0.000 0.963 202 N CB -0.258 38.223 38.487 -0.010 0.000 1.124 202 N HN 0.448 nan 8.380 nan 0.000 0.580 203 E N -1.167 119.016 120.200 -0.029 0.000 2.070 203 E HA -0.216 4.134 4.350 -0.001 0.000 0.197 203 E C 1.615 178.200 176.600 -0.026 0.000 1.004 203 E CA 1.121 57.505 56.400 -0.027 0.000 0.805 203 E CB -0.126 29.561 29.700 -0.022 0.000 0.744 203 E HN 0.479 nan 8.360 nan 0.000 0.451 204 L N 0.418 121.625 121.223 -0.026 0.000 1.989 204 L HA -0.074 4.265 4.340 -0.001 0.000 0.211 204 L C 2.260 179.116 176.870 -0.022 0.000 1.071 204 L CA 2.534 57.355 54.840 -0.031 0.000 0.749 204 L CB -1.080 40.947 42.059 -0.054 0.000 0.890 204 L HN 0.195 nan 8.230 nan 0.000 0.431 205 G N -0.586 108.194 108.800 -0.034 0.000 2.418 205 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 205 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 205 G C 1.639 176.510 174.900 -0.048 0.000 1.158 205 G CA 1.062 46.137 45.100 -0.042 0.000 0.771 205 G HN 0.441 nan 8.290 nan 0.000 0.545 206 L N 0.056 121.236 121.223 -0.071 0.000 2.083 206 L HA -0.036 4.303 4.340 -0.001 0.000 0.209 206 L C 2.805 179.641 176.870 -0.056 0.000 1.083 206 L CA 1.467 56.246 54.840 -0.101 0.000 0.752 206 L CB -0.278 41.733 42.059 -0.080 0.000 0.899 206 L HN 0.241 nan 8.230 nan 0.000 0.433 207 K N 0.067 120.461 120.400 -0.010 0.000 2.057 207 K HA -0.242 4.077 4.320 -0.001 0.000 0.207 207 K C 2.186 178.809 176.600 0.039 0.000 1.049 207 K CA 1.551 57.843 56.287 0.008 0.000 0.931 207 K CB -0.181 32.327 32.500 0.013 0.000 0.714 207 K HN 0.123 nan 8.250 nan 0.000 0.440 208 F N 1.126 121.017 119.950 -0.097 0.000 2.146 208 F HA -0.224 4.302 4.527 -0.000 0.000 0.298 208 F C 2.086 177.840 175.800 -0.077 0.000 1.096 208 F CA 1.318 59.271 58.000 -0.079 0.000 1.275 208 F CB -0.376 38.573 39.000 -0.086 0.000 1.008 208 F HN 0.089 nan 8.300 nan 0.000 0.480 209 C N 0.705 120.007 119.300 0.004 0.000 2.413 209 C HA -0.192 4.268 4.460 -0.001 0.000 0.277 209 C C 2.727 177.673 174.990 -0.073 0.000 1.265 209 C CA 1.482 60.364 59.018 -0.227 0.000 1.752 209 C CB -1.231 26.066 27.740 -0.739 0.000 1.998 209 C HN 0.506 nan 8.230 nan 0.000 0.489 210 K N 0.629 120.992 120.400 -0.061 0.000 2.209 210 K HA -0.142 4.178 4.320 -0.001 0.000 0.204 210 K C 2.208 178.812 176.600 0.006 0.000 1.048 210 K CA 1.104 57.386 56.287 -0.008 0.000 0.940 210 K CB -0.181 32.314 32.500 -0.008 0.000 0.729 210 K HN 0.440 nan 8.250 nan 0.000 0.451 211 R N 0.388 120.851 120.500 -0.061 0.000 2.310 211 R HA 0.100 4.439 4.340 -0.001 0.000 0.202 211 R C -0.465 175.812 176.300 -0.039 0.000 0.933 211 R CA -0.011 56.059 56.100 -0.050 0.000 1.054 211 R CB 0.303 30.524 30.300 -0.132 0.000 0.985 211 R HN -0.000 nan 8.270 nan 0.000 0.489 212 S N 0.760 116.422 115.700 -0.064 0.000 2.560 212 S HA -0.023 4.447 4.470 -0.001 0.000 0.284 212 S C 0.383 174.969 174.600 -0.024 0.000 1.327 212 S CA -0.288 57.890 58.200 -0.036 0.000 1.055 212 S CB 0.497 63.747 63.200 0.084 0.000 0.868 212 S HN 0.448 nan 8.310 nan 0.000 0.506 213 F N 0.003 119.756 119.950 -0.328 0.000 2.706 213 F HA 0.577 5.104 4.527 -0.001 0.000 0.308 213 F C 0.524 176.115 175.800 -0.348 0.000 1.095 213 F CA -0.478 57.065 58.000 -0.761 0.000 1.244 213 F CB 0.273 38.322 39.000 -1.584 0.000 1.063 213 F HN 0.463 nan 8.300 nan 0.000 0.582 214 S N 0.505 115.678 115.700 -0.879 0.000 2.533 214 S HA 0.768 5.237 4.470 -0.001 0.000 0.271 214 S C -1.632 172.800 174.600 -0.279 0.000 1.143 214 S CA -0.496 57.340 58.200 -0.605 0.000 0.891 214 S CB 1.803 64.453 63.200 -0.916 0.000 1.105 214 S HN 0.055 nan 8.310 nan 0.000 0.468 215 V N 4.891 124.725 119.914 -0.133 0.000 2.733 215 V HA 0.621 4.741 4.120 -0.001 0.000 0.306 215 V C -1.689 174.367 176.094 -0.063 0.000 1.084 215 V CA -0.708 61.427 62.300 -0.275 0.000 0.905 215 V CB 1.435 32.999 31.823 -0.431 0.000 1.010 215 V HN 0.884 nan 8.190 nan 0.000 0.424 216 Y N 4.147 124.219 120.300 -0.380 0.000 2.361 216 Y HA 0.849 5.398 4.550 -0.001 0.000 0.328 216 Y C -3.081 172.609 175.900 -0.350 0.000 1.044 216 Y CA -2.651 55.191 58.100 -0.431 0.000 1.085 216 Y CB 2.336 40.269 38.460 -0.879 0.000 1.194 216 Y HN 0.430 nan 8.280 nan 0.000 0.438 217 P HA 0.309 nan 4.420 nan 0.000 0.284 217 P C -0.792 176.461 177.300 -0.079 0.000 1.258 217 P CA -0.306 62.746 63.100 -0.080 0.000 0.824 217 P CB 2.222 33.971 31.700 0.082 0.000 1.038 218 T N 2.506 117.020 114.554 -0.065 0.000 2.794 218 T HA 0.563 4.913 4.350 -0.001 0.000 0.280 218 T C -0.029 174.634 174.700 -0.062 0.000 0.987 218 T CA -0.123 61.936 62.100 -0.069 0.000 0.993 218 T CB 0.360 69.201 68.868 -0.046 0.000 0.939 218 T HN 0.177 nan 8.240 nan 0.000 0.449 219 L N 3.363 124.524 121.223 -0.102 0.000 2.309 219 L HA 0.710 5.049 4.340 -0.001 0.000 0.261 219 L C -0.002 176.760 176.870 -0.180 0.000 1.021 219 L CA -0.904 53.859 54.840 -0.128 0.000 0.823 219 L CB 1.841 43.809 42.059 -0.152 0.000 1.366 219 L HN 0.806 nan 8.230 nan 0.000 0.423 220 N N -2.654 115.940 118.700 -0.176 0.000 2.647 220 N HA 0.334 5.074 4.740 -0.001 0.000 0.266 220 N C -0.478 174.953 175.510 -0.132 0.000 1.373 220 N CA -0.933 52.058 53.050 -0.099 0.000 0.807 220 N CB 0.786 39.289 38.487 0.027 0.000 1.513 220 N HN 0.518 nan 8.380 nan 0.000 0.505 221 W N -0.159 121.111 121.300 -0.051 0.000 2.905 221 W HA 0.083 4.743 4.660 0.001 0.000 0.251 221 W C 0.736 177.242 176.519 -0.021 0.000 1.305 221 W CA 0.228 57.555 57.345 -0.030 0.000 1.465 221 W CB 0.063 29.507 29.460 -0.026 0.000 1.122 221 W HN 0.639 nan 8.180 nan 0.000 0.659 222 E N -0.016 120.284 120.200 0.167 0.000 2.028 222 E HA -0.089 4.261 4.350 -0.001 0.000 0.190 222 E C 1.425 178.059 176.600 0.056 0.000 0.984 222 E CA 1.532 57.990 56.400 0.097 0.000 0.800 222 E CB -0.489 29.248 29.700 0.061 0.000 0.758 222 E HN 0.153 nan 8.360 nan 0.000 0.448 223 T N -4.009 110.559 114.554 0.023 0.000 2.831 223 T HA 0.580 4.930 4.350 -0.001 0.000 0.287 223 T C 0.862 175.543 174.700 -0.033 0.000 1.070 223 T CA -0.346 61.753 62.100 -0.001 0.000 1.010 223 T CB 1.639 70.505 68.868 -0.004 0.000 1.264 223 T HN -0.005 nan 8.240 nan 0.000 0.532 224 G N -0.432 108.343 108.800 -0.041 0.000 3.371 224 G HA2 0.219 4.179 3.960 -0.001 0.000 0.248 224 G HA3 0.219 4.179 3.960 -0.001 0.000 0.248 224 G C 0.194 175.051 174.900 -0.071 0.000 1.161 224 G CA -0.328 44.732 45.100 -0.066 0.000 0.796 224 G HN 0.769 nan 8.290 nan 0.000 0.539 225 K N 1.063 121.432 120.400 -0.052 0.000 2.201 225 K HA 0.423 4.742 4.320 -0.001 0.000 0.278 225 K C -0.085 176.489 176.600 -0.044 0.000 1.027 225 K CA -0.750 55.509 56.287 -0.047 0.000 0.909 225 K CB 0.771 33.252 32.500 -0.031 0.000 1.062 225 K HN -0.031 nan 8.250 nan 0.000 0.465 226 I N 4.763 125.307 120.570 -0.043 0.000 2.533 226 I HA -0.104 4.066 4.170 -0.001 0.000 0.284 226 I C 1.057 177.159 176.117 -0.024 0.000 1.109 226 I CA -0.016 61.267 61.300 -0.028 0.000 1.412 226 I CB 0.790 38.782 38.000 -0.012 0.000 1.396 226 I HN 0.756 nan 8.210 nan 0.000 0.543 227 D N 6.505 126.891 120.400 -0.023 0.000 2.149 227 D HA -0.050 4.590 4.640 -0.001 0.000 0.201 227 D C 0.643 176.938 176.300 -0.008 0.000 0.972 227 D CA 1.172 55.166 54.000 -0.011 0.000 0.835 227 D CB 0.327 41.124 40.800 -0.006 0.000 0.966 227 D HN 0.628 nan 8.370 nan 0.000 0.476 228 R N -1.199 119.285 120.500 -0.028 0.000 2.780 228 R HA 0.554 4.894 4.340 -0.001 0.000 0.280 228 R C -2.042 174.197 176.300 -0.101 0.000 1.016 228 R CA -0.868 55.203 56.100 -0.047 0.000 0.854 228 R CB 1.080 31.361 30.300 -0.031 0.000 1.293 228 R HN -0.044 nan 8.270 nan 0.000 0.483 229 L N 0.428 121.565 121.223 -0.143 0.000 2.436 229 L HA 0.687 5.027 4.340 -0.001 0.000 0.268 229 L C -1.611 175.050 176.870 -0.350 0.000 0.974 229 L CA -0.548 54.145 54.840 -0.244 0.000 0.826 229 L CB 2.206 44.166 42.059 -0.164 0.000 1.291 229 L HN 0.885 nan 8.230 nan 0.000 0.406 230 C N 4.604 123.501 119.300 -0.673 0.000 2.455 230 C HA 0.741 5.200 4.460 -0.001 0.000 0.320 230 C C -1.019 173.506 174.990 -0.775 0.000 1.226 230 C CA -0.651 57.915 59.018 -0.754 0.000 1.569 230 C CB 0.505 27.464 27.740 -1.303 0.000 2.200 230 C HN 0.664 nan 8.230 nan 0.000 0.491 231 F N 4.109 123.931 119.950 -0.213 0.000 2.444 231 F HA 0.654 5.180 4.527 -0.001 0.000 0.342 231 F C 0.634 176.518 175.800 0.141 0.000 1.121 231 F CA -0.266 57.718 58.000 -0.028 0.000 0.997 231 F CB 1.478 40.545 39.000 0.111 0.000 1.130 231 F HN 0.792 nan 8.300 nan 0.000 0.454 232 A N 3.168 126.080 122.820 0.154 0.000 2.330 232 A HA 0.846 5.166 4.320 -0.001 0.000 0.327 232 A C -1.253 176.415 177.584 0.140 0.000 1.155 232 A CA -0.696 51.479 52.037 0.230 0.000 0.803 232 A CB 1.217 20.331 19.000 0.189 0.000 1.208 232 A HN 0.548 nan 8.150 nan 0.000 0.477 233 V N 3.356 123.453 119.914 0.304 0.000 2.604 233 V HA 0.483 4.603 4.120 -0.001 0.000 0.305 233 V C -0.464 175.903 176.094 0.455 0.000 1.043 233 V CA -0.455 61.983 62.300 0.231 0.000 0.888 233 V CB 1.765 33.397 31.823 -0.320 0.000 0.995 233 V HN 0.834 nan 8.190 nan 0.000 0.429 234 I N 3.900 124.621 120.570 0.251 0.000 2.378 234 I HA 0.773 4.943 4.170 -0.001 0.000 0.291 234 I C -0.235 175.914 176.117 0.054 0.000 0.992 234 I CA 0.474 61.799 61.300 0.043 0.000 1.154 234 I CB 1.601 39.288 38.000 -0.521 0.000 1.315 234 I HN 0.754 nan 8.210 nan 0.000 0.448 235 S N 4.935 120.722 115.700 0.145 0.000 2.636 235 S HA 0.417 4.886 4.470 -0.001 0.000 0.268 235 S C -0.402 174.281 174.600 0.139 0.000 1.159 235 S CA -0.704 57.578 58.200 0.136 0.000 0.815 235 S CB 1.635 64.945 63.200 0.182 0.000 1.130 235 S HN 0.735 nan 8.310 nan 0.000 0.471 236 N N 1.159 119.920 118.700 0.103 0.000 2.254 236 N HA 0.130 4.869 4.740 -0.001 0.000 0.190 236 N C -0.784 174.795 175.510 0.115 0.000 1.107 236 N CA 0.033 53.132 53.050 0.081 0.000 0.869 236 N CB 0.158 38.670 38.487 0.042 0.000 0.983 236 N HN 0.606 nan 8.380 nan 0.000 0.487 237 D N 2.358 122.853 120.400 0.158 0.000 2.339 237 D HA 0.068 4.708 4.640 -0.001 0.000 0.256 237 D C -1.712 174.763 176.300 0.292 0.000 1.214 237 D CA -1.529 52.572 54.000 0.168 0.000 0.877 237 D CB 1.584 42.452 40.800 0.114 0.000 1.111 237 D HN 0.114 nan 8.370 nan 0.000 0.478 238 P HA 0.025 nan 4.420 nan 0.000 0.255 238 P C 0.481 178.042 177.300 0.435 0.000 1.301 238 P CA 0.288 63.584 63.100 0.325 0.000 0.817 238 P CB -0.021 31.739 31.700 0.100 0.000 1.259 239 T N -4.167 110.585 114.554 0.330 0.000 3.200 239 T HA 0.261 4.610 4.350 -0.001 0.000 0.284 239 T C 1.195 175.925 174.700 0.050 0.000 1.009 239 T CA -0.167 62.073 62.100 0.232 0.000 0.907 239 T CB -0.753 68.204 68.868 0.149 0.000 1.120 239 T HN -0.056 nan 8.240 nan 0.000 0.534 240 L N 0.863 122.004 121.223 -0.136 0.000 2.492 240 L HA 0.315 4.655 4.340 -0.001 0.000 0.223 240 L C 1.379 177.988 176.870 -0.434 0.000 1.132 240 L CA -0.221 54.348 54.840 -0.451 0.000 0.850 240 L CB -0.193 41.350 42.059 -0.859 0.000 0.966 240 L HN 0.262 nan 8.230 nan 0.000 0.454 241 V N 4.481 124.257 119.914 -0.229 0.000 2.555 241 V HA -0.032 4.088 4.120 -0.001 0.000 0.299 241 V C -1.352 174.451 176.094 -0.485 0.000 1.012 241 V CA -0.749 61.375 62.300 -0.294 0.000 1.180 241 V CB 0.429 31.989 31.823 -0.438 0.000 0.887 241 V HN 0.097 nan 8.190 nan 0.000 0.476 242 P HA 0.123 nan 4.420 nan 0.000 0.225 242 P C -0.330 176.499 177.300 -0.786 0.000 1.768 242 P CA 0.278 63.024 63.100 -0.591 0.000 0.943 242 P CB 0.212 31.503 31.700 -0.681 0.000 1.936 243 S N 0.346 115.575 115.700 -0.785 0.000 2.542 243 S HA 0.428 4.897 4.470 -0.001 0.000 0.293 243 S C 1.038 175.451 174.600 -0.312 0.000 1.089 243 S CA -0.412 57.342 58.200 -0.744 0.000 0.961 243 S CB 1.328 63.934 63.200 -0.990 0.000 1.062 243 S HN 0.155 nan 8.310 nan 0.000 0.483 244 S N 1.920 117.522 115.700 -0.163 0.000 2.540 244 S HA 0.186 4.655 4.470 -0.001 0.000 0.218 244 S C 0.073 174.647 174.600 -0.043 0.000 0.977 244 S CA -0.217 57.934 58.200 -0.081 0.000 0.918 244 S CB -0.389 62.788 63.200 -0.039 0.000 0.806 244 S HN 0.763 nan 8.310 nan 0.000 0.496 245 D N 1.490 121.870 120.400 -0.035 0.000 2.312 245 D HA 0.249 4.889 4.640 -0.001 0.000 0.252 245 D C 1.059 177.366 176.300 0.013 0.000 1.150 245 D CA -0.151 53.856 54.000 0.013 0.000 0.870 245 D CB 1.028 41.864 40.800 0.060 0.000 1.153 245 D HN 0.051 nan 8.370 nan 0.000 0.457 246 E N 2.454 122.667 120.200 0.021 0.000 2.097 246 E HA -0.134 4.215 4.350 -0.001 0.000 0.196 246 E C 2.040 178.674 176.600 0.056 0.000 1.000 246 E CA 1.744 58.160 56.400 0.027 0.000 0.804 246 E CB -0.320 29.395 29.700 0.024 0.000 0.740 246 E HN 0.707 nan 8.360 nan 0.000 0.454 247 G N 0.535 109.378 108.800 0.072 0.000 2.459 247 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.217 247 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.217 247 G C 1.241 176.239 174.900 0.164 0.000 1.183 247 G CA 1.104 46.266 45.100 0.103 0.000 0.776 247 G HN 0.236 nan 8.290 nan 0.000 0.552 248 D N 0.732 121.239 120.400 0.179 0.000 2.104 248 D HA -0.097 4.543 4.640 -0.001 0.000 0.194 248 D C 2.592 179.053 176.300 0.269 0.000 0.994 248 D CA 0.625 54.798 54.000 0.288 0.000 0.830 248 D CB -0.277 40.570 40.800 0.079 0.000 0.959 248 D HN 0.378 nan 8.370 nan 0.000 0.452 249 I N 0.773 121.404 120.570 0.101 0.000 2.151 249 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 249 I C 2.493 178.724 176.117 0.191 0.000 1.080 249 I CA 1.278 62.634 61.300 0.094 0.000 1.339 249 I CB -0.216 37.794 38.000 0.017 0.000 1.039 249 I HN -0.035 nan 8.210 nan 0.000 0.409 250 E N 1.574 121.872 120.200 0.164 0.000 2.047 250 E HA -0.245 4.105 4.350 -0.001 0.000 0.191 250 E C 2.123 178.866 176.600 0.238 0.000 0.987 250 E CA 1.619 58.123 56.400 0.174 0.000 0.799 250 E CB -0.157 29.612 29.700 0.114 0.000 0.752 250 E HN 0.239 nan 8.360 nan 0.000 0.449 251 K N -1.130 119.408 120.400 0.231 0.000 2.057 251 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 251 K C 1.940 178.651 176.600 0.185 0.000 1.049 251 K CA 1.401 57.794 56.287 0.176 0.000 0.931 251 K CB -0.276 32.296 32.500 0.120 0.000 0.714 251 K HN 0.128 nan 8.250 nan 0.000 0.440 252 F N 0.231 120.290 119.950 0.182 0.000 2.146 252 F HA -0.169 4.357 4.527 -0.000 0.000 0.298 252 F C 2.602 178.560 175.800 0.264 0.000 1.096 252 F CA 1.554 59.691 58.000 0.227 0.000 1.275 252 F CB -0.563 38.578 39.000 0.236 0.000 1.008 252 F HN 0.278 nan 8.300 nan 0.000 0.480 253 H N 0.091 119.370 119.070 0.349 0.000 2.389 253 H HA -0.163 4.392 4.556 -0.001 0.000 0.299 253 H C 1.995 177.426 175.328 0.172 0.000 1.081 253 H CA 1.764 57.957 56.048 0.243 0.000 1.345 253 H CB -0.416 29.455 29.762 0.180 0.000 1.393 253 H HN 0.255 nan 8.280 nan 0.000 0.520 254 N N -0.066 118.747 118.700 0.189 0.000 2.084 254 N HA -0.223 4.517 4.740 -0.001 0.000 0.190 254 N C 2.000 177.530 175.510 0.032 0.000 1.030 254 N CA 1.577 54.681 53.050 0.089 0.000 0.849 254 N CB -0.644 37.931 38.487 0.147 0.000 1.012 254 N HN 0.301 nan 8.380 nan 0.000 0.423 255 Y N 0.782 121.062 120.300 -0.034 0.000 2.114 255 Y HA -0.049 4.500 4.550 -0.000 0.000 0.284 255 Y C 2.279 178.147 175.900 -0.053 0.000 1.143 255 Y CA 1.799 59.867 58.100 -0.055 0.000 1.135 255 Y CB -0.922 37.475 38.460 -0.104 0.000 0.980 255 Y HN 0.179 nan 8.280 nan 0.000 0.499 256 A N -1.011 121.790 122.820 -0.031 0.000 2.076 256 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 256 A C 2.057 179.523 177.584 -0.196 0.000 1.160 256 A CA 2.307 54.282 52.037 -0.104 0.000 0.653 256 A CB -1.245 17.778 19.000 0.039 0.000 0.801 256 A HN 0.604 nan 8.150 nan 0.000 0.455 257 T N -4.715 109.699 114.554 -0.234 0.000 3.040 257 T HA 0.296 4.645 4.350 -0.001 0.000 0.250 257 T C 1.219 175.821 174.700 -0.164 0.000 1.058 257 T CA 0.588 62.555 62.100 -0.222 0.000 0.988 257 T CB 0.202 68.904 68.868 -0.277 0.000 0.993 257 T HN 0.466 nan 8.240 nan 0.000 0.519 258 K N 0.574 120.870 120.400 -0.174 0.000 2.491 258 K HA 0.535 4.855 4.320 -0.001 0.000 0.211 258 K C 0.774 177.284 176.600 -0.149 0.000 1.210 258 K CA -0.098 56.119 56.287 -0.117 0.000 1.003 258 K CB 0.948 33.409 32.500 -0.064 0.000 1.009 258 K HN 0.332 nan 8.250 nan 0.000 0.577 259 A N 4.102 126.728 122.820 -0.325 0.000 2.561 259 A HA 0.114 4.434 4.320 -0.001 0.000 0.234 259 A C -2.186 175.381 177.584 -0.028 0.000 1.055 259 A CA -0.680 51.147 52.037 -0.350 0.000 0.756 259 A CB -0.401 18.206 19.000 -0.654 0.000 0.986 259 A HN -0.005 nan 8.150 nan 0.000 0.505 260 P HA 0.345 nan 4.420 nan 0.000 0.272 260 P C -1.149 176.460 177.300 0.516 0.000 1.223 260 P CA 0.480 63.748 63.100 0.279 0.000 0.784 260 P CB 0.340 32.151 31.700 0.186 0.000 0.923 261 Y N -2.575 117.816 120.300 0.151 0.000 2.521 261 Y HA 0.649 5.199 4.550 -0.001 0.000 0.332 261 Y C -0.414 175.327 175.900 -0.266 0.000 1.121 261 Y CA -1.303 56.736 58.100 -0.101 0.000 1.037 261 Y CB 0.650 38.781 38.460 -0.548 0.000 1.330 261 Y HN 0.331 nan 8.280 nan 0.000 0.452 262 A N 2.731 125.281 122.820 -0.450 0.000 2.415 262 A HA 0.261 4.581 4.320 -0.001 0.000 0.248 262 A C -0.618 176.840 177.584 -0.210 0.000 1.299 262 A CA -0.127 51.696 52.037 -0.357 0.000 0.899 262 A CB -1.016 17.798 19.000 -0.310 0.000 0.997 262 A HN 0.764 nan 8.150 nan 0.000 0.506 263 Y N -1.907 118.279 120.300 -0.190 0.000 2.557 263 Y HA 0.592 5.142 4.550 -0.001 0.000 0.352 263 Y C -0.309 175.571 175.900 -0.033 0.000 0.918 263 Y CA -1.728 56.327 58.100 -0.075 0.000 1.232 263 Y CB -1.381 37.094 38.460 0.025 0.000 1.235 263 Y HN -0.160 nan 8.280 nan 0.000 0.596 264 V N 2.103 121.849 119.914 -0.281 0.000 2.814 264 V HA 0.264 4.383 4.120 -0.001 0.000 0.307 264 V C 1.251 177.366 176.094 0.036 0.000 1.089 264 V CA 1.843 64.045 62.300 -0.164 0.000 1.212 264 V CB 0.513 32.204 31.823 -0.220 0.000 0.912 264 V HN 1.058 nan 8.190 nan 0.000 0.497 265 G N 3.522 112.383 108.800 0.103 0.000 2.284 265 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.201 265 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.201 265 G C -0.043 174.935 174.900 0.129 0.000 0.998 265 G CA 0.117 45.272 45.100 0.092 0.000 0.651 265 G HN 0.650 nan 8.290 nan 0.000 0.489 266 E N -0.076 120.254 120.200 0.217 0.000 2.423 266 E HA 0.600 4.949 4.350 -0.001 0.000 0.269 266 E C -0.507 176.217 176.600 0.206 0.000 0.948 266 E CA -1.020 55.505 56.400 0.210 0.000 0.802 266 E CB 1.644 31.503 29.700 0.265 0.000 1.339 266 E HN 0.143 nan 8.360 nan 0.000 0.445 267 K N 0.993 121.466 120.400 0.121 0.000 2.107 267 K HA 0.341 4.661 4.320 -0.001 0.000 0.251 267 K C -0.198 176.421 176.600 0.031 0.000 1.012 267 K CA -0.491 55.804 56.287 0.013 0.000 0.920 267 K CB 0.720 33.225 32.500 0.008 0.000 1.033 267 K HN 0.236 nan 8.250 nan 0.000 0.478 268 R N 0.833 121.212 120.500 -0.202 0.000 2.489 268 R HA 0.038 4.378 4.340 -0.001 0.000 0.287 268 R C -0.117 176.223 176.300 0.067 0.000 1.053 268 R CA 0.240 56.258 56.100 -0.138 0.000 1.036 268 R CB 0.325 30.419 30.300 -0.344 0.000 0.966 268 R HN 0.448 nan 8.270 nan 0.000 0.432 269 T N 4.585 119.246 114.554 0.177 0.000 2.832 269 T HA 0.339 4.688 4.350 -0.001 0.000 0.296 269 T C 0.017 174.748 174.700 0.051 0.000 0.968 269 T CA -0.211 61.884 62.100 -0.009 0.000 1.107 269 T CB 0.382 69.092 68.868 -0.263 0.000 0.916 269 T HN 0.247 nan 8.240 nan 0.000 0.517 270 L N 3.024 124.269 121.223 0.037 0.000 2.370 270 L HA 0.742 5.082 4.340 -0.001 0.000 0.266 270 L C -0.828 176.122 176.870 0.134 0.000 1.002 270 L CA -1.181 53.707 54.840 0.081 0.000 0.818 270 L CB 2.224 44.281 42.059 -0.003 0.000 1.325 270 L HN 0.292 nan 8.230 nan 0.000 0.418 271 V N 2.108 122.143 119.914 0.202 0.000 2.447 271 V HA 0.385 4.505 4.120 -0.001 0.000 0.292 271 V C -1.006 175.296 176.094 0.346 0.000 1.021 271 V CA -0.569 61.944 62.300 0.355 0.000 0.850 271 V CB 1.352 33.458 31.823 0.471 0.000 1.005 271 V HN 0.410 nan 8.190 nan 0.000 0.426 272 Y N 2.191 122.753 120.300 0.437 0.000 2.320 272 Y HA 0.760 5.310 4.550 -0.000 0.000 0.324 272 Y C 0.903 177.147 175.900 0.574 0.000 1.190 272 Y CA -0.366 58.033 58.100 0.500 0.000 1.215 272 Y CB 1.878 40.682 38.460 0.573 0.000 1.221 272 Y HN 0.663 nan 8.280 nan 0.000 0.486 273 G N 1.856 111.012 108.800 0.593 0.000 2.591 273 G HA2 0.537 4.497 3.960 -0.001 0.000 0.306 273 G HA3 0.537 4.497 3.960 -0.001 0.000 0.306 273 G C -2.334 172.677 174.900 0.185 0.000 1.334 273 G CA -0.679 44.681 45.100 0.434 0.000 0.981 273 G HN 0.486 nan 8.290 nan 0.000 0.491 274 L N 1.672 122.976 121.223 0.136 0.000 2.316 274 L HA 0.690 5.029 4.340 -0.001 0.000 0.280 274 L C -0.160 176.654 176.870 -0.094 0.000 1.006 274 L CA -0.340 54.467 54.840 -0.055 0.000 0.836 274 L CB 1.631 43.628 42.059 -0.103 0.000 1.221 274 L HN 0.383 nan 8.230 nan 0.000 0.418 275 T N 6.411 120.741 114.554 -0.375 0.000 2.771 275 T HA 0.599 4.948 4.350 -0.001 0.000 0.281 275 T C -0.283 174.200 174.700 -0.363 0.000 0.982 275 T CA -0.258 61.542 62.100 -0.501 0.000 0.978 275 T CB 0.850 69.077 68.868 -1.067 0.000 0.930 275 T HN 0.435 nan 8.240 nan 0.000 0.447 276 L N 3.478 124.601 121.223 -0.167 0.000 2.305 276 L HA 0.622 4.961 4.340 -0.001 0.000 0.284 276 L C 0.558 177.408 176.870 -0.033 0.000 1.013 276 L CA -0.717 54.094 54.840 -0.048 0.000 0.819 276 L CB 1.467 43.560 42.059 0.056 0.000 1.227 276 L HN 0.711 nan 8.230 nan 0.000 0.417 277 S N 1.747 117.448 115.700 0.002 0.000 2.726 277 S HA 0.626 5.096 4.470 -0.001 0.000 0.308 277 S C -2.252 172.376 174.600 0.047 0.000 1.115 277 S CA -1.528 56.689 58.200 0.029 0.000 0.965 277 S CB 2.090 65.329 63.200 0.065 0.000 1.145 277 S HN 0.273 nan 8.310 nan 0.000 0.532 278 P HA -0.123 nan 4.420 nan 0.000 0.217 278 P C 0.586 177.923 177.300 0.061 0.000 1.162 278 P CA 1.582 64.706 63.100 0.039 0.000 0.901 278 P CB 0.079 31.793 31.700 0.024 0.000 0.793 279 K N -0.632 119.797 120.400 0.048 0.000 2.414 279 K HA 0.217 4.537 4.320 -0.001 0.000 0.204 279 K C 0.660 177.267 176.600 0.011 0.000 1.026 279 K CA 0.206 56.525 56.287 0.054 0.000 1.108 279 K CB 0.605 33.120 32.500 0.025 0.000 0.855 279 K HN 0.477 nan 8.250 nan 0.000 0.517 280 E N -0.018 120.144 120.200 -0.063 0.000 2.402 280 E HA 0.269 4.619 4.350 -0.001 0.000 0.270 280 E C -1.529 174.844 176.600 -0.378 0.000 1.131 280 E CA -1.023 55.184 56.400 -0.322 0.000 0.884 280 E CB 1.094 30.689 29.700 -0.175 0.000 1.564 280 E HN 0.006 nan 8.360 nan 0.000 0.456 281 E N -0.049 119.867 120.200 -0.475 0.000 2.356 281 E HA 0.582 4.931 4.350 -0.001 0.000 0.275 281 E C -1.535 174.815 176.600 -0.417 0.000 0.904 281 E CA -0.948 55.225 56.400 -0.378 0.000 0.757 281 E CB 1.801 31.304 29.700 -0.328 0.000 1.232 281 E HN 0.605 nan 8.360 nan 0.000 0.442 282 Y N -0.161 119.825 120.300 -0.523 0.000 2.609 282 Y HA 0.684 5.235 4.550 0.001 0.000 0.342 282 Y C -1.830 173.677 175.900 -0.654 0.000 1.058 282 Y CA -1.436 56.266 58.100 -0.664 0.000 1.055 282 Y CB 1.089 39.429 38.460 -0.200 0.000 1.292 282 Y HN 0.509 nan 8.280 nan 0.000 0.476 283 Y N 0.838 121.273 120.300 0.225 0.000 2.509 283 Y HA 0.707 5.257 4.550 -0.000 0.000 0.341 283 Y C -0.428 175.717 175.900 0.409 0.000 1.038 283 Y CA -1.526 56.625 58.100 0.086 0.000 1.089 283 Y CB 2.054 40.380 38.460 -0.223 0.000 1.241 283 Y HN 0.654 nan 8.280 nan 0.000 0.468 284 K N 1.378 122.088 120.400 0.517 0.000 2.509 284 K HA 0.862 5.182 4.320 -0.001 0.000 0.266 284 K C -2.196 174.747 176.600 0.571 0.000 0.987 284 K CA -1.144 55.478 56.287 0.557 0.000 0.868 284 K CB 2.807 35.541 32.500 0.390 0.000 1.421 284 K HN 0.579 nan 8.250 nan 0.000 0.444 285 L N 0.056 121.539 121.223 0.433 0.000 2.516 285 L HA 0.561 4.901 4.340 -0.001 0.000 0.267 285 L C -1.240 175.766 176.870 0.227 0.000 0.957 285 L CA 0.178 55.195 54.840 0.295 0.000 0.860 285 L CB 2.216 44.479 42.059 0.340 0.000 1.265 285 L HN 0.903 nan 8.230 nan 0.000 0.403 286 G N 3.718 112.654 108.800 0.228 0.000 2.417 286 G HA2 0.708 4.667 3.960 -0.001 0.000 0.320 286 G HA3 0.708 4.667 3.960 -0.001 0.000 0.320 286 G C -1.105 173.952 174.900 0.262 0.000 1.204 286 G CA -0.183 45.055 45.100 0.231 0.000 0.923 286 G HN 0.968 nan 8.290 nan 0.000 0.466 287 A N 2.586 125.571 122.820 0.274 0.000 2.258 287 A HA 0.629 4.949 4.320 -0.001 0.000 0.316 287 A C -0.839 176.868 177.584 0.206 0.000 1.279 287 A CA -0.656 51.505 52.037 0.206 0.000 0.876 287 A CB 0.350 19.343 19.000 -0.011 0.000 1.170 287 A HN 0.623 nan 8.150 nan 0.000 0.520 288 Y N 1.561 121.926 120.300 0.108 0.000 2.526 288 Y HA 0.081 4.631 4.550 0.000 0.000 0.330 288 Y C 1.048 177.125 175.900 0.295 0.000 1.156 288 Y CA 0.771 58.951 58.100 0.134 0.000 1.419 288 Y CB 0.278 38.802 38.460 0.108 0.000 1.250 288 Y HN 0.793 nan 8.280 nan 0.000 0.540 289 Y N 2.380 122.724 120.300 0.073 0.000 2.436 289 Y HA 0.154 4.704 4.550 0.000 0.000 0.288 289 Y C 0.037 176.200 175.900 0.439 0.000 1.112 289 Y CA 0.578 58.734 58.100 0.094 0.000 1.220 289 Y CB 0.288 38.530 38.460 -0.364 0.000 1.073 289 Y HN 0.609 nan 8.280 nan 0.000 0.552 290 H N 0.354 119.510 119.070 0.143 0.000 2.679 290 H HA 0.498 5.054 4.556 -0.000 0.000 0.360 290 H C -0.802 174.534 175.328 0.015 0.000 1.105 290 H CA -0.664 55.405 56.048 0.035 0.000 1.196 290 H CB 2.261 31.991 29.762 -0.053 0.000 1.636 290 H HN 0.098 nan 8.280 nan 0.000 0.531 291 I N -0.611 119.891 120.570 -0.113 0.000 3.206 291 I HA 0.739 4.909 4.170 -0.001 0.000 0.313 291 I C -0.295 175.697 176.117 -0.207 0.000 1.103 291 I CA -0.821 60.343 61.300 -0.227 0.000 0.985 291 I CB 2.558 40.213 38.000 -0.575 0.000 1.240 291 I HN 0.597 nan 8.210 nan 0.000 0.464 292 T N -2.579 111.864 114.554 -0.185 0.000 2.716 292 T HA 0.359 4.709 4.350 -0.001 0.000 0.286 292 T C 0.163 174.773 174.700 -0.150 0.000 1.052 292 T CA -0.503 61.506 62.100 -0.151 0.000 1.024 292 T CB 1.390 70.185 68.868 -0.122 0.000 1.349 292 T HN 0.592 nan 8.240 nan 0.000 0.525 293 D N 0.105 120.436 120.400 -0.116 0.000 2.263 293 D HA -0.047 4.592 4.640 -0.001 0.000 0.208 293 D C 2.162 178.405 176.300 -0.094 0.000 0.971 293 D CA 0.603 54.544 54.000 -0.099 0.000 0.867 293 D CB -0.244 40.512 40.800 -0.074 0.000 0.929 293 D HN 0.336 nan 8.370 nan 0.000 0.492 294 V N 0.708 120.565 119.914 -0.095 0.000 2.295 294 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 294 V C 2.384 178.414 176.094 -0.107 0.000 1.049 294 V CA 1.567 63.821 62.300 -0.077 0.000 1.024 294 V CB -0.405 31.378 31.823 -0.067 0.000 0.648 294 V HN 0.083 nan 8.190 nan 0.000 0.447 295 Q N -0.100 119.601 119.800 -0.165 0.000 2.084 295 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 295 Q C 2.359 178.234 176.000 -0.209 0.000 0.978 295 Q CA 1.643 57.295 55.803 -0.251 0.000 0.844 295 Q CB -0.404 28.110 28.738 -0.374 0.000 0.898 295 Q HN 0.555 nan 8.270 nan 0.000 0.426 296 R N -0.696 119.701 120.500 -0.173 0.000 2.081 296 R HA -0.074 4.266 4.340 -0.001 0.000 0.235 296 R C 2.315 178.557 176.300 -0.097 0.000 1.131 296 R CA 1.263 57.284 56.100 -0.131 0.000 0.960 296 R CB -0.700 29.532 30.300 -0.113 0.000 0.856 296 R HN 0.390 nan 8.270 nan 0.000 0.436 297 G N 1.150 109.900 108.800 -0.082 0.000 2.418 297 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 297 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 297 G C 1.447 176.322 174.900 -0.041 0.000 1.158 297 G CA 0.434 45.501 45.100 -0.054 0.000 0.771 297 G HN 0.119 nan 8.290 nan 0.000 0.545 298 L N -0.160 121.034 121.223 -0.048 0.000 2.056 298 L HA 0.028 4.368 4.340 -0.001 0.000 0.207 298 L C 2.882 179.746 176.870 -0.010 0.000 1.078 298 L CA 0.479 55.318 54.840 -0.001 0.000 0.749 298 L CB -0.324 41.623 42.059 -0.186 0.000 0.901 298 L HN 0.177 nan 8.230 nan 0.000 0.433 299 L N -0.392 120.776 121.223 -0.091 0.000 2.083 299 L HA -0.238 4.102 4.340 -0.001 0.000 0.209 299 L C 2.590 179.433 176.870 -0.045 0.000 1.083 299 L CA 1.413 56.212 54.840 -0.069 0.000 0.752 299 L CB -0.437 41.571 42.059 -0.085 0.000 0.899 299 L HN 0.232 nan 8.230 nan 0.000 0.433 300 K N -0.160 120.204 120.400 -0.060 0.000 2.097 300 K HA -0.088 4.231 4.320 -0.001 0.000 0.205 300 K C 2.199 178.733 176.600 -0.111 0.000 1.050 300 K CA 1.280 57.525 56.287 -0.069 0.000 0.938 300 K CB -0.197 32.263 32.500 -0.067 0.000 0.718 300 K HN 0.277 nan 8.250 nan 0.000 0.442 301 A N 0.326 123.050 122.820 -0.160 0.000 1.930 301 A HA -0.007 4.313 4.320 -0.001 0.000 0.215 301 A C 1.488 178.731 177.584 -0.569 0.000 1.176 301 A CA 1.009 52.817 52.037 -0.382 0.000 0.632 301 A CB -0.210 18.496 19.000 -0.490 0.000 0.819 301 A HN 0.228 nan 8.150 nan 0.000 0.445 302 F N -1.560 118.352 119.950 -0.064 0.000 2.682 302 F HA 0.256 4.783 4.527 -0.000 0.000 0.308 302 F C 0.568 176.340 175.800 -0.048 0.000 1.093 302 F CA -0.009 57.964 58.000 -0.045 0.000 1.244 302 F CB 0.643 39.612 39.000 -0.051 0.000 1.052 302 F HN 0.120 nan 8.300 nan 0.000 0.573 303 D N -0.285 120.155 120.400 0.067 0.000 2.891 303 D HA 0.237 4.877 4.640 -0.001 0.000 0.332 303 D C -0.027 176.276 176.300 0.006 0.000 1.369 303 D CA 0.246 54.269 54.000 0.038 0.000 0.827 303 D CB 0.368 41.185 40.800 0.029 0.000 1.141 303 D HN -0.140 nan 8.370 nan 0.000 0.464 304 S N 0.000 115.693 115.700 -0.011 0.000 2.498 304 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 304 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 304 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 304 S HN 0.000 nan 8.310 nan 0.000 0.517