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 1jxh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQRINALTIA GTDPSGGAGI QADLKTFSAL GAYGCSVITA LVAENTCGVQ DATA SEQUENCE SVYRIEPDFV AAQLDSVFSD VRIDTTKIGM LAETDIVEAV AERLQRHHVR DATA SEQUENCE NVVLDTVMLX XXXXXLLSPS AIETLRVRLL PQVSLITPNL PEAAALLDAP DATA SEQUENCE HARTEQEMLA QGRALLAMGC EAVLMKGXXX XXXXXXDWLF TREGEQRFXX DATA SEQUENCE XRVNTKNTHG TGCTLSAALA ALRPRHRSWG ETVNEAKAWL SAALAQADTL DATA SEQUENCE EVGKGIGPVH HFHAWW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 Q N 2.506 122.289 119.800 -0.028 0.000 2.432 2 Q HA 0.348 4.687 4.340 -0.000 0.000 0.264 2 Q C -0.733 175.252 176.000 -0.026 0.000 1.035 2 Q CA -0.226 55.559 55.803 -0.029 0.000 0.908 2 Q CB 0.856 29.573 28.738 -0.036 0.000 1.280 2 Q HN 0.395 nan 8.270 nan 0.000 0.455 3 R N 2.360 122.845 120.500 -0.024 0.000 2.347 3 R HA 0.353 4.693 4.340 -0.000 0.000 0.304 3 R C -0.251 176.033 176.300 -0.027 0.000 1.072 3 R CA -0.258 55.830 56.100 -0.020 0.000 0.980 3 R CB -0.036 30.246 30.300 -0.029 0.000 0.986 3 R HN 0.833 nan 8.270 nan 0.000 0.448 4 I N 2.396 122.954 120.570 -0.019 0.000 2.465 4 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 4 I C -1.040 175.065 176.117 -0.020 0.000 1.014 4 I CA -0.810 60.468 61.300 -0.038 0.000 1.093 4 I CB 1.789 39.750 38.000 -0.065 0.000 1.267 4 I HN 0.344 nan 8.210 nan 0.000 0.431 5 N N 6.662 125.344 118.700 -0.029 0.000 2.408 5 N HA 0.630 5.370 4.740 -0.000 0.000 0.280 5 N C -0.914 174.525 175.510 -0.119 0.000 1.002 5 N CA -0.403 52.651 53.050 0.008 0.000 0.907 5 N CB 2.056 40.561 38.487 0.029 0.000 1.161 5 N HN 0.703 nan 8.380 nan 0.000 0.488 6 A N 1.678 124.343 122.820 -0.259 0.000 2.350 6 A HA 0.688 5.008 4.320 -0.000 0.000 0.324 6 A C -0.884 176.450 177.584 -0.417 0.000 1.118 6 A CA -0.622 51.069 52.037 -0.577 0.000 0.783 6 A CB 0.922 19.081 19.000 -1.401 0.000 1.236 6 A HN 0.580 nan 8.150 nan 0.000 0.457 7 L N 1.552 122.642 121.223 -0.222 0.000 2.346 7 L HA 0.833 5.173 4.340 -0.000 0.000 0.274 7 L C -0.062 176.948 176.870 0.234 0.000 1.007 7 L CA 0.140 54.991 54.840 0.018 0.000 0.818 7 L CB 2.306 44.323 42.059 -0.070 0.000 1.284 7 L HN 0.691 nan 8.230 nan 0.000 0.424 8 T N 5.431 120.162 114.554 0.296 0.000 2.841 8 T HA 0.658 5.008 4.350 -0.000 0.000 0.283 8 T C -0.749 174.014 174.700 0.105 0.000 1.000 8 T CA -0.398 61.841 62.100 0.232 0.000 0.977 8 T CB 0.493 69.432 68.868 0.118 0.000 0.979 8 T HN 0.511 nan 8.240 nan 0.000 0.446 9 I N 4.563 125.188 120.570 0.091 0.000 2.405 9 I HA 0.697 4.867 4.170 -0.000 0.000 0.280 9 I C 0.172 176.321 176.117 0.053 0.000 1.027 9 I CA -0.466 60.874 61.300 0.067 0.000 1.161 9 I CB 0.848 38.899 38.000 0.085 0.000 1.300 9 I HN 0.867 nan 8.210 nan 0.000 0.463 10 A N 4.314 127.158 122.820 0.040 0.000 2.506 10 A HA 0.868 5.188 4.320 -0.000 0.000 0.305 10 A C -0.506 177.099 177.584 0.034 0.000 1.166 10 A CA -0.376 51.680 52.037 0.031 0.000 0.638 10 A CB 0.554 19.561 19.000 0.012 0.000 1.336 10 A HN 0.583 nan 8.150 nan 0.000 0.493 11 G N -0.866 107.953 108.800 0.032 0.000 2.535 11 G HA2 0.596 4.556 3.960 -0.000 0.000 0.303 11 G HA3 0.596 4.556 3.960 -0.000 0.000 0.303 11 G C 0.136 175.057 174.900 0.034 0.000 1.237 11 G CA 0.455 45.580 45.100 0.043 0.000 0.986 11 G HN 1.588 nan 8.290 nan 0.000 0.494 12 T N -2.364 112.217 114.554 0.045 0.000 2.950 12 T HA 0.571 4.921 4.350 -0.000 0.000 0.288 12 T C -1.320 173.411 174.700 0.050 0.000 1.035 12 T CA -0.746 61.377 62.100 0.039 0.000 1.028 12 T CB 2.241 71.133 68.868 0.040 0.000 1.109 12 T HN 0.418 nan 8.240 nan 0.000 0.514 13 D N 1.043 121.475 120.400 0.054 0.000 2.386 13 D HA 0.403 5.043 4.640 -0.000 0.000 0.247 13 D C -2.195 174.149 176.300 0.074 0.000 1.336 13 D CA -2.322 51.728 54.000 0.084 0.000 0.976 13 D CB 1.986 42.862 40.800 0.126 0.000 1.257 13 D HN 0.148 nan 8.370 nan 0.000 0.570 14 P HA -0.120 nan 4.420 nan 0.000 0.218 14 P C 1.190 178.525 177.300 0.058 0.000 1.148 14 P CA 1.040 64.167 63.100 0.046 0.000 0.822 14 P CB 0.163 31.881 31.700 0.029 0.000 0.784 15 S N -1.582 114.161 115.700 0.071 0.000 2.603 15 S HA 0.126 4.596 4.470 -0.000 0.000 0.229 15 S C 1.720 176.391 174.600 0.119 0.000 0.972 15 S CA 0.585 58.832 58.200 0.078 0.000 0.935 15 S CB -1.629 61.603 63.200 0.053 0.000 0.769 15 S HN 0.312 nan 8.310 nan 0.000 0.536 16 G N 0.213 109.086 108.800 0.123 0.000 2.166 16 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 16 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 16 G C 0.746 175.752 174.900 0.176 0.000 0.986 16 G CA 0.247 45.427 45.100 0.134 0.000 0.683 16 G HN 1.026 nan 8.290 nan 0.000 0.527 17 G N -1.031 107.905 108.800 0.226 0.000 2.719 17 G HA2 0.694 4.654 3.960 -0.000 0.000 0.211 17 G HA3 0.694 4.654 3.960 -0.000 0.000 0.211 17 G C 0.695 175.621 174.900 0.044 0.000 1.140 17 G CA 1.783 47.033 45.100 0.250 0.000 0.790 17 G HN 1.618 nan 8.290 nan 0.000 0.529 18 A N -1.305 121.507 122.820 -0.014 0.000 2.686 18 A HA 0.869 5.189 4.320 -0.000 0.000 0.263 18 A C 0.986 178.542 177.584 -0.046 0.000 1.264 18 A CA 0.366 52.330 52.037 -0.121 0.000 0.799 18 A CB 0.135 18.983 19.000 -0.253 0.000 1.363 18 A HN 1.788 nan 8.150 nan 0.000 0.507 19 G N -0.856 107.914 108.800 -0.050 0.000 2.598 19 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.269 19 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.269 19 G C 0.929 175.784 174.900 -0.074 0.000 1.289 19 G CA 1.126 46.205 45.100 -0.034 0.000 0.926 19 G HN 2.086 nan 8.290 nan 0.000 0.567 20 I N -2.067 118.468 120.570 -0.058 0.000 2.567 20 I HA -0.072 4.098 4.170 -0.000 0.000 0.257 20 I C 2.352 178.393 176.117 -0.127 0.000 1.184 20 I CA 2.393 63.635 61.300 -0.095 0.000 1.451 20 I CB -0.414 37.559 38.000 -0.044 0.000 1.089 20 I HN 0.450 nan 8.210 nan 0.000 0.441 21 Q N 1.936 121.689 119.800 -0.078 0.000 2.050 21 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 21 Q C 2.534 178.437 176.000 -0.161 0.000 0.980 21 Q CA 2.472 58.235 55.803 -0.067 0.000 0.840 21 Q CB -0.553 28.186 28.738 0.002 0.000 0.898 21 Q HN 0.706 nan 8.270 nan 0.000 0.424 22 A N 0.805 123.511 122.820 -0.189 0.000 1.898 22 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 22 A C 1.647 178.956 177.584 -0.457 0.000 1.181 22 A CA 1.656 53.483 52.037 -0.350 0.000 0.620 22 A CB -0.563 18.353 19.000 -0.139 0.000 0.819 22 A HN 0.278 nan 8.150 nan 0.000 0.442 23 D N -0.059 120.094 120.400 -0.411 0.000 2.092 23 D HA -0.145 4.494 4.640 -0.000 0.000 0.193 23 D C 1.791 177.469 176.300 -1.038 0.000 0.994 23 D CA 1.083 54.662 54.000 -0.702 0.000 0.828 23 D CB -0.428 40.004 40.800 -0.613 0.000 0.963 23 D HN 0.248 nan 8.370 nan 0.000 0.450 24 L N 1.139 121.991 121.223 -0.620 0.000 2.046 24 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 24 L C 2.194 178.954 176.870 -0.183 0.000 1.077 24 L CA 1.577 56.204 54.840 -0.354 0.000 0.747 24 L CB -0.548 41.426 42.059 -0.141 0.000 0.896 24 L HN -0.036 nan 8.230 nan 0.000 0.432 25 K N -1.568 118.700 120.400 -0.220 0.000 2.057 25 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 25 K C 1.927 178.376 176.600 -0.252 0.000 1.050 25 K CA 1.750 57.975 56.287 -0.103 0.000 0.935 25 K CB -0.306 31.984 32.500 -0.351 0.000 0.715 25 K HN 0.305 nan 8.250 nan 0.000 0.439 26 T N 1.116 115.441 114.554 -0.382 0.000 2.708 26 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 26 T C 1.622 176.232 174.700 -0.150 0.000 1.037 26 T CA 1.258 63.196 62.100 -0.271 0.000 1.146 26 T CB -0.377 68.343 68.868 -0.246 0.000 0.865 26 T HN 0.168 nan 8.240 nan 0.000 0.435 27 F N 1.598 121.457 119.950 -0.151 0.000 2.069 27 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 27 F C 3.033 178.815 175.800 -0.029 0.000 1.113 27 F CA 0.675 58.612 58.000 -0.105 0.000 1.214 27 F CB -0.489 38.467 39.000 -0.073 0.000 0.978 27 F HN 0.112 nan 8.300 nan 0.000 0.474 28 S N 0.364 116.228 115.700 0.273 0.000 2.365 28 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 28 S C 2.142 177.064 174.600 0.536 0.000 1.039 28 S CA 1.204 59.632 58.200 0.379 0.000 1.033 28 S CB -0.656 62.832 63.200 0.480 0.000 0.887 28 S HN 0.409 nan 8.310 nan 0.000 0.447 29 A N 0.442 123.440 122.820 0.297 0.000 2.121 29 A HA 0.140 4.460 4.320 -0.000 0.000 0.218 29 A C 1.628 179.047 177.584 -0.275 0.000 1.154 29 A CA 0.869 52.793 52.037 -0.189 0.000 0.679 29 A CB -0.366 18.379 19.000 -0.425 0.000 0.795 29 A HN 0.484 nan 8.150 nan 0.000 0.458 30 L N -1.119 120.005 121.223 -0.166 0.000 2.818 30 L HA 0.311 4.651 4.340 -0.000 0.000 0.243 30 L C 1.216 178.071 176.870 -0.024 0.000 1.185 30 L CA 0.312 55.020 54.840 -0.220 0.000 0.988 30 L CB 0.063 41.876 42.059 -0.411 0.000 1.292 30 L HN 0.481 nan 8.230 nan 0.000 0.519 31 G N 0.853 109.734 108.800 0.135 0.000 2.225 31 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.264 31 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.264 31 G C 0.032 174.978 174.900 0.077 0.000 1.060 31 G CA 0.192 45.373 45.100 0.135 0.000 0.833 31 G HN 0.528 nan 8.290 nan 0.000 0.498 32 A N -0.647 122.224 122.820 0.084 0.000 2.393 32 A HA 0.713 5.033 4.320 -0.000 0.000 0.306 32 A C -0.547 177.090 177.584 0.088 0.000 1.050 32 A CA -0.744 51.313 52.037 0.033 0.000 0.724 32 A CB 1.256 20.195 19.000 -0.102 0.000 1.248 32 A HN 1.389 nan 8.150 nan 0.000 0.424 33 Y N 1.975 122.267 120.300 -0.013 0.000 2.465 33 Y HA 0.442 4.992 4.550 -0.000 0.000 0.331 33 Y C 0.756 176.662 175.900 0.009 0.000 1.102 33 Y CA 0.638 58.747 58.100 0.015 0.000 1.358 33 Y CB 0.693 39.146 38.460 -0.011 0.000 1.213 33 Y HN 0.736 nan 8.280 nan 0.000 0.525 34 G N 5.053 113.578 108.800 -0.457 0.000 2.356 34 G HA2 0.503 4.463 3.960 -0.000 0.000 0.322 34 G HA3 0.503 4.463 3.960 -0.000 0.000 0.322 34 G C -1.417 173.342 174.900 -0.234 0.000 1.125 34 G CA -0.489 44.532 45.100 -0.133 0.000 0.885 34 G HN 0.832 nan 8.290 nan 0.000 0.467 35 C N 0.586 119.887 119.300 0.002 0.000 2.667 35 C HA 0.923 5.383 4.460 -0.000 0.000 0.323 35 C C 0.131 175.151 174.990 0.050 0.000 1.214 35 C CA -0.625 58.397 59.018 0.007 0.000 1.721 35 C CB 1.485 29.222 27.740 -0.005 0.000 2.275 35 C HN 0.997 nan 8.230 nan 0.000 0.491 36 S N 0.486 116.191 115.700 0.008 0.000 2.592 36 S HA 0.640 5.110 4.470 -0.000 0.000 0.275 36 S C -1.534 173.061 174.600 -0.009 0.000 1.169 36 S CA -0.529 57.681 58.200 0.017 0.000 0.958 36 S CB 0.768 63.976 63.200 0.014 0.000 1.095 36 S HN 0.531 nan 8.310 nan 0.000 0.471 37 V N 4.263 124.173 119.914 -0.008 0.000 2.398 37 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 37 V C -0.154 175.951 176.094 0.017 0.000 1.026 37 V CA -0.695 61.593 62.300 -0.019 0.000 0.868 37 V CB 1.279 33.085 31.823 -0.028 0.000 0.982 37 V HN 0.914 nan 8.190 nan 0.000 0.443 38 I N 4.785 125.376 120.570 0.035 0.000 2.325 38 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 38 I C 1.498 177.667 176.117 0.087 0.000 1.019 38 I CA -0.001 61.340 61.300 0.070 0.000 1.302 38 I CB 1.774 39.835 38.000 0.101 0.000 1.401 38 I HN 0.815 nan 8.210 nan 0.000 0.485 39 T N 2.037 116.638 114.554 0.078 0.000 3.037 39 T HA 0.475 4.825 4.350 -0.000 0.000 0.252 39 T C 0.460 175.218 174.700 0.097 0.000 1.073 39 T CA 0.092 62.241 62.100 0.081 0.000 1.091 39 T CB 0.423 69.328 68.868 0.062 0.000 0.935 39 T HN 0.667 nan 8.240 nan 0.000 0.488 40 A N 0.386 123.266 122.820 0.101 0.000 2.594 40 A HA 0.651 4.971 4.320 -0.000 0.000 0.296 40 A C -1.636 176.018 177.584 0.118 0.000 1.056 40 A CA -0.966 51.139 52.037 0.114 0.000 0.693 40 A CB 0.737 19.789 19.000 0.086 0.000 1.278 40 A HN 0.315 nan 8.150 nan 0.000 0.408 41 L N 1.428 122.744 121.223 0.155 0.000 2.331 41 L HA 0.844 5.184 4.340 -0.000 0.000 0.275 41 L C -0.325 176.619 176.870 0.124 0.000 1.022 41 L CA -1.072 53.842 54.840 0.124 0.000 0.812 41 L CB 1.778 43.901 42.059 0.105 0.000 1.257 41 L HN 0.833 nan 8.230 nan 0.000 0.435 42 V N 1.137 121.100 119.914 0.082 0.000 2.851 42 V HA 0.741 4.860 4.120 -0.000 0.000 0.307 42 V C -0.608 175.520 176.094 0.055 0.000 1.129 42 V CA -0.487 61.861 62.300 0.079 0.000 0.932 42 V CB 1.972 33.839 31.823 0.074 0.000 1.024 42 V HN 0.815 nan 8.190 nan 0.000 0.426 43 A N 4.732 127.583 122.820 0.051 0.000 2.527 43 A HA 0.647 4.967 4.320 -0.000 0.000 0.313 43 A C 0.064 177.670 177.584 0.036 0.000 1.410 43 A CA -0.147 51.910 52.037 0.033 0.000 1.060 43 A CB -0.251 18.766 19.000 0.028 0.000 1.137 43 A HN 0.961 nan 8.150 nan 0.000 0.542 44 E N 1.539 121.763 120.200 0.039 0.000 2.249 44 E HA 0.454 4.804 4.350 -0.000 0.000 0.263 44 E C -0.828 175.782 176.600 0.017 0.000 0.950 44 E CA -0.777 55.647 56.400 0.041 0.000 0.827 44 E CB 1.385 31.131 29.700 0.076 0.000 1.220 44 E HN 0.737 nan 8.360 nan 0.000 0.411 45 N N -0.191 118.498 118.700 -0.018 0.000 2.732 45 N HA 0.104 4.844 4.740 -0.000 0.000 0.259 45 N C -0.205 175.196 175.510 -0.182 0.000 1.402 45 N CA -0.317 52.695 53.050 -0.063 0.000 0.829 45 N CB 2.031 40.494 38.487 -0.040 0.000 1.495 45 N HN 0.354 nan 8.380 nan 0.000 0.511 46 T N -0.001 114.440 114.554 -0.187 0.000 3.113 46 T HA 0.078 4.428 4.350 -0.000 0.000 0.263 46 T C 1.103 175.692 174.700 -0.185 0.000 1.143 46 T CA 0.673 62.606 62.100 -0.279 0.000 1.090 46 T CB -0.279 68.499 68.868 -0.151 0.000 0.922 46 T HN 0.560 nan 8.240 nan 0.000 0.521 47 C N 1.170 120.402 119.300 -0.115 0.000 3.038 47 C HA 0.660 5.120 4.460 -0.000 0.000 0.279 47 C C 1.357 176.317 174.990 -0.051 0.000 1.276 47 C CA -0.221 58.757 59.018 -0.067 0.000 1.697 47 C CB -1.142 26.574 27.740 -0.040 0.000 2.032 47 C HN 0.767 nan 8.230 nan 0.000 0.636 48 G N 0.046 108.808 108.800 -0.064 0.000 2.343 48 G HA2 0.135 4.095 3.960 -0.000 0.000 0.465 48 G HA3 0.135 4.095 3.960 -0.000 0.000 0.465 48 G C -1.224 173.673 174.900 -0.004 0.000 1.282 48 G CA -0.577 44.510 45.100 -0.022 0.000 0.996 48 G HN 0.030 nan 8.290 nan 0.000 0.521 49 V N 1.127 121.052 119.914 0.018 0.000 2.432 49 V HA 0.370 4.490 4.120 -0.000 0.000 0.271 49 V C 1.168 177.276 176.094 0.023 0.000 1.046 49 V CA 0.343 62.661 62.300 0.029 0.000 0.945 49 V CB 1.251 33.098 31.823 0.040 0.000 0.992 49 V HN 0.781 nan 8.190 nan 0.000 0.471 50 Q N 2.638 122.453 119.800 0.024 0.000 2.165 50 Q HA 0.153 4.493 4.340 -0.000 0.000 0.197 50 Q C 0.677 176.697 176.000 0.032 0.000 0.952 50 Q CA 0.874 56.691 55.803 0.023 0.000 0.848 50 Q CB 0.414 29.163 28.738 0.019 0.000 0.931 50 Q HN 0.976 nan 8.270 nan 0.000 0.470 51 S N -2.205 113.521 115.700 0.043 0.000 2.578 51 S HA 0.597 5.067 4.470 -0.000 0.000 0.272 51 S C -1.269 173.376 174.600 0.074 0.000 1.145 51 S CA -1.117 57.116 58.200 0.055 0.000 0.835 51 S CB 1.003 64.240 63.200 0.062 0.000 1.104 51 S HN -0.124 nan 8.310 nan 0.000 0.458 52 V N 2.125 122.088 119.914 0.081 0.000 2.555 52 V HA 0.593 4.713 4.120 -0.000 0.000 0.302 52 V C -1.389 174.790 176.094 0.142 0.000 1.038 52 V CA -0.629 61.731 62.300 0.100 0.000 0.887 52 V CB 1.535 33.397 31.823 0.066 0.000 0.991 52 V HN 0.921 nan 8.190 nan 0.000 0.434 53 Y N 5.295 125.608 120.300 0.021 0.000 2.328 53 Y HA 0.606 5.156 4.550 -0.000 0.000 0.333 53 Y C 0.500 176.415 175.900 0.025 0.000 0.958 53 Y CA -0.933 57.178 58.100 0.019 0.000 1.167 53 Y CB 1.036 39.506 38.460 0.015 0.000 1.151 53 Y HN 0.764 nan 8.280 nan 0.000 0.470 54 R N 5.162 125.570 120.500 -0.153 0.000 2.531 54 R HA 0.589 4.929 4.340 -0.000 0.000 0.273 54 R C -1.303 174.971 176.300 -0.044 0.000 1.070 54 R CA -0.585 55.479 56.100 -0.060 0.000 1.112 54 R CB 0.909 31.164 30.300 -0.074 0.000 1.049 54 R HN 0.440 nan 8.270 nan 0.000 0.508 55 I N 1.562 122.171 120.570 0.066 0.000 2.493 55 I HA 0.214 4.384 4.170 -0.000 0.000 0.298 55 I C 0.400 176.575 176.117 0.096 0.000 0.998 55 I CA -1.085 60.287 61.300 0.120 0.000 1.137 55 I CB 1.681 39.806 38.000 0.210 0.000 1.310 55 I HN 0.723 nan 8.210 nan 0.000 0.445 56 E N 6.357 126.620 120.200 0.106 0.000 2.366 56 E HA 0.053 4.403 4.350 -0.000 0.000 0.266 56 E C -1.581 175.095 176.600 0.127 0.000 1.015 56 E CA -1.285 55.172 56.400 0.095 0.000 0.906 56 E CB 0.765 30.521 29.700 0.093 0.000 0.979 56 E HN 0.277 nan 8.360 nan 0.000 0.443 57 P HA -0.184 nan 4.420 nan 0.000 0.217 57 P C 0.556 177.904 177.300 0.081 0.000 1.148 57 P CA 1.199 64.343 63.100 0.073 0.000 0.834 57 P CB 0.333 32.062 31.700 0.048 0.000 0.783 58 D N -2.130 118.326 120.400 0.095 0.000 2.144 58 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 58 D C 1.472 177.851 176.300 0.132 0.000 0.984 58 D CA 0.904 54.963 54.000 0.098 0.000 0.834 58 D CB -0.805 40.054 40.800 0.098 0.000 0.955 58 D HN 0.131 nan 8.370 nan 0.000 0.465 59 F N 0.441 120.413 119.950 0.037 0.000 2.367 59 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 59 F C 1.923 177.752 175.800 0.047 0.000 1.094 59 F CA 0.524 58.549 58.000 0.042 0.000 1.409 59 F CB -0.036 38.991 39.000 0.045 0.000 1.064 59 F HN -0.199 nan 8.300 nan 0.000 0.528 60 V N 0.277 120.189 119.914 -0.002 0.000 2.358 60 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 60 V C 2.739 178.777 176.094 -0.094 0.000 1.047 60 V CA 1.708 63.971 62.300 -0.061 0.000 1.035 60 V CB -1.539 30.304 31.823 0.033 0.000 0.658 60 V HN 0.401 nan 8.190 nan 0.000 0.452 61 A N 0.141 122.939 122.820 -0.037 0.000 1.902 61 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 61 A C 2.440 179.992 177.584 -0.053 0.000 1.181 61 A CA 2.095 54.125 52.037 -0.011 0.000 0.623 61 A CB -0.818 18.193 19.000 0.018 0.000 0.818 61 A HN 0.565 nan 8.150 nan 0.000 0.443 62 A N -0.765 121.982 122.820 -0.121 0.000 1.908 62 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 62 A C 2.136 179.569 177.584 -0.252 0.000 1.181 62 A CA 1.753 53.696 52.037 -0.157 0.000 0.627 62 A CB -0.588 18.317 19.000 -0.159 0.000 0.818 62 A HN 0.662 nan 8.150 nan 0.000 0.445 63 Q N -0.865 118.674 119.800 -0.434 0.000 2.050 63 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 63 Q C 1.991 177.893 176.000 -0.163 0.000 0.980 63 Q CA 1.147 56.737 55.803 -0.354 0.000 0.840 63 Q CB -0.264 28.239 28.738 -0.390 0.000 0.898 63 Q HN 0.479 nan 8.270 nan 0.000 0.424 64 L N 1.321 122.497 121.223 -0.077 0.000 2.042 64 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 64 L C 1.797 178.730 176.870 0.105 0.000 1.076 64 L CA 1.790 56.669 54.840 0.064 0.000 0.749 64 L CB -1.233 40.940 42.059 0.190 0.000 0.893 64 L HN 0.269 nan 8.230 nan 0.000 0.432 65 D N -0.850 119.590 120.400 0.067 0.000 2.117 65 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 65 D C 2.297 178.605 176.300 0.014 0.000 0.982 65 D CA 1.151 55.202 54.000 0.084 0.000 0.828 65 D CB 0.079 40.920 40.800 0.068 0.000 0.967 65 D HN 0.182 nan 8.370 nan 0.000 0.464 66 S N 0.046 115.723 115.700 -0.039 0.000 2.383 66 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 66 S C 2.248 176.798 174.600 -0.084 0.000 1.030 66 S CA 0.539 58.708 58.200 -0.051 0.000 1.002 66 S CB -0.042 63.120 63.200 -0.063 0.000 0.829 66 S HN 0.092 nan 8.310 nan 0.000 0.467 67 V N 0.499 120.320 119.914 -0.155 0.000 2.273 67 V HA -0.031 4.089 4.120 -0.000 0.000 0.242 67 V C 1.811 177.714 176.094 -0.320 0.000 1.035 67 V CA 1.431 63.568 62.300 -0.273 0.000 1.013 67 V CB -0.733 30.820 31.823 -0.449 0.000 0.652 67 V HN 0.394 nan 8.190 nan 0.000 0.452 68 F N 1.473 121.299 119.950 -0.208 0.000 2.333 68 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 68 F C 2.556 178.166 175.800 -0.316 0.000 1.083 68 F CA 1.370 59.128 58.000 -0.402 0.000 1.395 68 F CB -0.723 37.722 39.000 -0.925 0.000 1.056 68 F HN 0.288 nan 8.300 nan 0.000 0.529 69 S N -2.030 113.661 115.700 -0.014 0.000 2.593 69 S HA -0.012 4.458 4.470 -0.000 0.000 0.217 69 S C 1.204 175.811 174.600 0.011 0.000 0.966 69 S CA 0.929 59.150 58.200 0.034 0.000 0.914 69 S CB -0.032 63.201 63.200 0.055 0.000 0.776 69 S HN 0.396 nan 8.310 nan 0.000 0.523 70 D N -0.210 120.176 120.400 -0.023 0.000 2.218 70 D HA 0.185 4.825 4.640 -0.000 0.000 0.307 70 D C -0.471 175.803 176.300 -0.044 0.000 1.086 70 D CA 0.235 54.219 54.000 -0.027 0.000 0.886 70 D CB 0.947 41.729 40.800 -0.030 0.000 1.645 70 D HN 0.204 nan 8.370 nan 0.000 0.523 71 V N 2.320 122.191 119.914 -0.072 0.000 2.459 71 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 71 V C 0.106 176.165 176.094 -0.058 0.000 1.029 71 V CA -0.945 61.309 62.300 -0.078 0.000 0.874 71 V CB 1.622 33.392 31.823 -0.090 0.000 0.985 71 V HN 0.056 nan 8.190 nan 0.000 0.438 72 R N 4.806 125.286 120.500 -0.034 0.000 2.370 72 R HA 0.275 4.615 4.340 -0.000 0.000 0.309 72 R C -0.975 175.324 176.300 -0.001 0.000 1.059 72 R CA -0.347 55.756 56.100 0.005 0.000 0.981 72 R CB 0.275 30.574 30.300 -0.003 0.000 0.972 72 R HN 0.521 nan 8.270 nan 0.000 0.437 73 I N 5.241 125.839 120.570 0.045 0.000 2.321 73 I HA 0.089 4.259 4.170 -0.000 0.000 0.291 73 I C 0.548 176.697 176.117 0.054 0.000 0.998 73 I CA -0.284 61.036 61.300 0.033 0.000 1.227 73 I CB 1.555 39.596 38.000 0.069 0.000 1.368 73 I HN 0.695 nan 8.210 nan 0.000 0.466 74 D N 3.603 124.003 120.400 -0.001 0.000 2.301 74 D HA 0.024 4.664 4.640 -0.000 0.000 0.206 74 D C 0.592 176.885 176.300 -0.012 0.000 0.979 74 D CA 1.026 55.021 54.000 -0.008 0.000 0.874 74 D CB 0.857 41.634 40.800 -0.038 0.000 0.968 74 D HN 0.602 nan 8.370 nan 0.000 0.510 75 T N -1.808 112.721 114.554 -0.043 0.000 2.900 75 T HA 0.605 4.955 4.350 -0.000 0.000 0.303 75 T C -0.557 174.126 174.700 -0.029 0.000 1.142 75 T CA -0.739 61.343 62.100 -0.030 0.000 1.007 75 T CB 2.565 71.383 68.868 -0.083 0.000 1.156 75 T HN -0.277 nan 8.240 nan 0.000 0.490 76 T N 1.900 116.487 114.554 0.055 0.000 2.952 76 T HA 0.650 4.999 4.350 -0.000 0.000 0.305 76 T C -1.293 173.494 174.700 0.146 0.000 1.064 76 T CA -0.920 61.239 62.100 0.099 0.000 1.008 76 T CB 1.965 70.925 68.868 0.154 0.000 1.078 76 T HN 0.771 nan 8.240 nan 0.000 0.459 77 K N 3.420 123.940 120.400 0.199 0.000 2.324 77 K HA 0.602 4.922 4.320 -0.000 0.000 0.253 77 K C -1.460 175.225 176.600 0.141 0.000 0.932 77 K CA -0.716 55.686 56.287 0.191 0.000 0.799 77 K CB 1.204 33.869 32.500 0.274 0.000 1.154 77 K HN 0.652 nan 8.250 nan 0.000 0.425 78 I N 3.206 123.832 120.570 0.095 0.000 2.406 78 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 78 I C 0.669 176.813 176.117 0.045 0.000 0.999 78 I CA -0.731 60.612 61.300 0.071 0.000 1.124 78 I CB 2.114 40.152 38.000 0.063 0.000 1.289 78 I HN 0.846 nan 8.210 nan 0.000 0.441 79 G N 5.163 113.985 108.800 0.037 0.000 3.414 79 G HA2 0.338 4.298 3.960 -0.000 0.000 0.189 79 G HA3 0.338 4.298 3.960 -0.000 0.000 0.189 79 G C -0.139 174.775 174.900 0.024 0.000 1.329 79 G CA -0.654 44.459 45.100 0.022 0.000 0.851 79 G HN 0.499 nan 8.290 nan 0.000 0.671 80 M N 1.285 120.900 119.600 0.024 0.000 2.290 80 M HA 0.164 4.644 4.480 -0.000 0.000 0.356 80 M C 0.143 176.463 176.300 0.034 0.000 1.448 80 M CA 0.333 55.650 55.300 0.028 0.000 0.993 80 M CB 0.306 32.925 32.600 0.033 0.000 1.934 80 M HN 0.356 nan 8.290 nan 0.000 0.461 81 L N 4.887 126.128 121.223 0.031 0.000 2.537 81 L HA 0.247 4.587 4.340 -0.000 0.000 0.224 81 L C 1.662 178.551 176.870 0.032 0.000 1.065 81 L CA 0.660 55.520 54.840 0.033 0.000 0.860 81 L CB -0.227 41.848 42.059 0.027 0.000 1.086 81 L HN 1.075 nan 8.230 nan 0.000 0.482 82 A N 0.758 123.595 122.820 0.029 0.000 1.467 82 A HA -0.327 3.993 4.320 -0.000 0.000 0.224 82 A C 0.638 178.235 177.584 0.021 0.000 0.387 82 A CA 2.093 54.146 52.037 0.027 0.000 1.098 82 A CB -1.239 17.782 19.000 0.033 0.000 1.464 82 A HN 0.571 nan 8.150 nan 0.000 0.719 83 E N -2.955 117.258 120.200 0.021 0.000 2.446 83 E HA 0.671 5.021 4.350 -0.000 0.000 0.276 83 E C 0.461 177.070 176.600 0.016 0.000 0.969 83 E CA -0.060 56.349 56.400 0.016 0.000 0.800 83 E CB 0.516 30.224 29.700 0.014 0.000 1.341 83 E HN 0.159 nan 8.360 nan 0.000 0.460 84 T N 0.324 114.885 114.554 0.011 0.000 2.665 84 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 84 T C 0.884 175.592 174.700 0.012 0.000 1.035 84 T CA 2.012 64.118 62.100 0.010 0.000 1.151 84 T CB -0.451 68.421 68.868 0.006 0.000 0.862 84 T HN 0.448 nan 8.240 nan 0.000 0.438 85 D N 0.687 121.096 120.400 0.015 0.000 2.218 85 D HA -0.037 4.603 4.640 -0.000 0.000 0.204 85 D C 2.059 178.373 176.300 0.023 0.000 0.976 85 D CA 0.594 54.605 54.000 0.018 0.000 0.853 85 D CB -0.172 40.640 40.800 0.020 0.000 0.939 85 D HN 0.302 nan 8.370 nan 0.000 0.481 86 I N 0.652 121.238 120.570 0.027 0.000 2.233 86 I HA -0.160 4.010 4.170 -0.000 0.000 0.243 86 I C 2.589 178.723 176.117 0.029 0.000 1.093 86 I CA 0.550 61.870 61.300 0.033 0.000 1.380 86 I CB -1.171 36.852 38.000 0.038 0.000 1.067 86 I HN -0.094 nan 8.210 nan 0.000 0.413 87 V N 1.221 121.149 119.914 0.023 0.000 2.282 87 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 87 V C 2.664 178.767 176.094 0.015 0.000 1.057 87 V CA 2.241 64.553 62.300 0.019 0.000 1.032 87 V CB -0.773 31.058 31.823 0.013 0.000 0.645 87 V HN 0.360 nan 8.190 nan 0.000 0.447 88 E N 0.830 121.037 120.200 0.012 0.000 2.051 88 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 88 E C 2.128 178.732 176.600 0.007 0.000 0.991 88 E CA 1.830 58.233 56.400 0.006 0.000 0.799 88 E CB -0.610 29.093 29.700 0.005 0.000 0.748 88 E HN 0.499 nan 8.360 nan 0.000 0.449 89 A N 0.090 122.920 122.820 0.016 0.000 1.908 89 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 89 A C 2.540 180.140 177.584 0.027 0.000 1.181 89 A CA 1.792 53.842 52.037 0.021 0.000 0.627 89 A CB -0.823 18.195 19.000 0.029 0.000 0.818 89 A HN 0.213 nan 8.150 nan 0.000 0.445 90 V N -0.275 119.659 119.914 0.034 0.000 2.307 90 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 90 V C 3.079 179.185 176.094 0.021 0.000 1.045 90 V CA 1.894 64.222 62.300 0.048 0.000 1.024 90 V CB -1.271 30.585 31.823 0.055 0.000 0.651 90 V HN 0.622 nan 8.190 nan 0.000 0.449 91 A N -0.477 122.348 122.820 0.007 0.000 1.883 91 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 91 A C 2.318 179.879 177.584 -0.038 0.000 1.186 91 A CA 2.033 54.063 52.037 -0.011 0.000 0.624 91 A CB -0.561 18.433 19.000 -0.009 0.000 0.822 91 A HN 0.513 nan 8.150 nan 0.000 0.444 92 E N -0.096 120.083 120.200 -0.035 0.000 2.085 92 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 92 E C 2.162 178.701 176.600 -0.101 0.000 0.994 92 E CA 1.067 57.431 56.400 -0.061 0.000 0.801 92 E CB -0.203 29.473 29.700 -0.040 0.000 0.743 92 E HN 0.409 nan 8.360 nan 0.000 0.453 93 R N 0.073 120.532 120.500 -0.069 0.000 2.090 93 R HA -0.057 4.283 4.340 -0.000 0.000 0.228 93 R C 2.438 178.604 176.300 -0.224 0.000 1.110 93 R CA 0.297 56.343 56.100 -0.091 0.000 0.973 93 R CB -0.910 29.415 30.300 0.042 0.000 0.869 93 R HN 0.189 nan 8.270 nan 0.000 0.440 94 L N 1.429 122.548 121.223 -0.173 0.000 2.046 94 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 94 L C 2.640 179.392 176.870 -0.198 0.000 1.077 94 L CA 1.725 56.455 54.840 -0.184 0.000 0.747 94 L CB -0.807 41.214 42.059 -0.063 0.000 0.896 94 L HN 0.242 nan 8.230 nan 0.000 0.432 95 Q N -0.676 119.018 119.800 -0.176 0.000 2.046 95 Q HA -0.240 4.100 4.340 -0.000 0.000 0.200 95 Q C 2.456 178.236 176.000 -0.366 0.000 0.975 95 Q CA 1.535 57.224 55.803 -0.189 0.000 0.836 95 Q CB -0.114 28.547 28.738 -0.127 0.000 0.896 95 Q HN 0.365 nan 8.270 nan 0.000 0.428 96 R N -0.664 119.588 120.500 -0.414 0.000 2.091 96 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 96 R C 1.213 176.987 176.300 -0.877 0.000 1.136 96 R CA 1.721 57.459 56.100 -0.604 0.000 0.959 96 R CB -0.145 29.787 30.300 -0.613 0.000 0.856 96 R HN 0.468 nan 8.270 nan 0.000 0.437 97 H N -0.481 118.270 119.070 -0.532 0.000 2.517 97 H HA 0.058 4.614 4.556 -0.000 0.000 0.282 97 H C -0.445 174.693 175.328 -0.317 0.000 1.023 97 H CA 0.376 56.152 56.048 -0.453 0.000 1.169 97 H CB -0.099 29.329 29.762 -0.555 0.000 1.454 97 H HN 0.457 nan 8.280 nan 0.000 0.556 98 H N -0.973 118.055 119.070 -0.071 0.000 2.527 98 H HA -0.127 4.429 4.556 -0.000 0.000 0.321 98 H C -0.163 175.157 175.328 -0.012 0.000 1.092 98 H CA 0.067 56.093 56.048 -0.035 0.000 1.118 98 H CB -2.170 27.583 29.762 -0.016 0.000 1.536 98 H HN 0.035 nan 8.280 nan 0.000 0.407 99 V N 1.994 121.917 119.914 0.015 0.000 2.521 99 V HA 0.092 4.212 4.120 -0.000 0.000 0.286 99 V C 1.237 177.382 176.094 0.084 0.000 1.034 99 V CA -0.005 62.325 62.300 0.051 0.000 1.045 99 V CB 0.587 32.416 31.823 0.009 0.000 0.974 99 V HN 0.472 nan 8.190 nan 0.000 0.480 100 R N 4.018 124.578 120.500 0.100 0.000 2.810 100 R HA 0.419 4.759 4.340 -0.000 0.000 0.245 100 R C -0.034 176.334 176.300 0.113 0.000 1.168 100 R CA -0.850 55.309 56.100 0.098 0.000 1.096 100 R CB 0.150 30.496 30.300 0.077 0.000 1.259 100 R HN 0.670 nan 8.270 nan 0.000 0.518 101 N N -0.836 117.947 118.700 0.139 0.000 2.705 101 N HA -0.134 4.606 4.740 -0.000 0.000 0.255 101 N C -0.926 174.711 175.510 0.211 0.000 1.008 101 N CA 0.759 53.927 53.050 0.196 0.000 0.742 101 N CB -1.263 37.283 38.487 0.099 0.000 0.906 101 N HN 0.408 nan 8.380 nan 0.000 0.541 102 V N 0.961 120.988 119.914 0.189 0.000 2.385 102 V HA 0.230 4.350 4.120 -0.000 0.000 0.269 102 V C 0.804 176.974 176.094 0.126 0.000 1.043 102 V CA -0.580 61.807 62.300 0.144 0.000 0.906 102 V CB 1.770 33.656 31.823 0.104 0.000 0.995 102 V HN 0.040 nan 8.190 nan 0.000 0.467 103 V N 6.937 126.924 119.914 0.121 0.000 2.350 103 V HA 0.361 4.481 4.120 -0.000 0.000 0.276 103 V C -0.195 175.921 176.094 0.036 0.000 1.028 103 V CA -0.479 61.853 62.300 0.054 0.000 0.860 103 V CB 1.478 33.360 31.823 0.098 0.000 0.990 103 V HN 0.664 nan 8.190 nan 0.000 0.453 104 L N 5.226 126.445 121.223 -0.007 0.000 2.276 104 L HA 0.597 4.937 4.340 -0.000 0.000 0.286 104 L C -0.212 176.649 176.870 -0.014 0.000 1.024 104 L CA 0.120 54.960 54.840 0.000 0.000 0.826 104 L CB 1.144 43.199 42.059 -0.005 0.000 1.211 104 L HN 0.635 nan 8.230 nan 0.000 0.422 105 D N 2.170 122.570 120.400 0.001 0.000 2.329 105 D HA 0.285 4.925 4.640 -0.000 0.000 0.246 105 D C -0.371 175.925 176.300 -0.006 0.000 1.111 105 D CA -0.041 53.955 54.000 -0.006 0.000 0.941 105 D CB 1.465 42.266 40.800 0.001 0.000 1.169 105 D HN 0.606 nan 8.370 nan 0.000 0.441 106 T N -0.108 114.440 114.554 -0.010 0.000 3.262 106 T HA 0.359 4.709 4.350 -0.000 0.000 0.374 106 T C -0.055 174.644 174.700 -0.002 0.000 1.504 106 T CA -0.855 61.239 62.100 -0.009 0.000 1.158 106 T CB -0.121 68.736 68.868 -0.018 0.000 1.157 106 T HN 0.066 nan 8.240 nan 0.000 0.644 107 V N 6.018 125.934 119.914 0.004 0.000 2.313 107 V HA 0.315 4.435 4.120 -0.000 0.000 0.252 107 V C 0.952 177.052 176.094 0.010 0.000 1.112 107 V CA -0.156 62.149 62.300 0.009 0.000 0.984 107 V CB -0.533 31.298 31.823 0.013 0.000 1.157 107 V HN 1.031 nan 8.190 nan 0.000 0.493 108 M N 3.005 122.610 119.600 0.009 0.000 2.541 108 M HA 0.356 4.836 4.480 -0.000 0.000 0.429 108 M C 0.094 176.401 176.300 0.012 0.000 1.133 108 M CA -0.421 54.885 55.300 0.009 0.000 0.902 108 M CB 0.252 32.853 32.600 0.003 0.000 1.712 108 M HN 0.402 nan 8.290 nan 0.000 0.577 117 L N 1.791 123.020 121.223 0.010 0.000 2.401 117 L HA 0.702 5.042 4.340 -0.000 0.000 0.266 117 L C 0.018 176.892 176.870 0.006 0.000 0.991 117 L CA -0.775 54.070 54.840 0.008 0.000 0.818 117 L CB 2.304 44.367 42.059 0.007 0.000 1.321 117 L HN 0.800 nan 8.230 nan 0.000 0.413 118 S N 1.059 116.762 115.700 0.005 0.000 2.584 118 S HA 0.202 4.672 4.470 -0.000 0.000 0.270 118 S C -1.987 172.614 174.600 0.002 0.000 1.346 118 S CA -0.836 57.366 58.200 0.004 0.000 1.018 118 S CB 0.749 63.950 63.200 0.003 0.000 0.899 118 S HN 0.449 nan 8.310 nan 0.000 0.542 119 P HA -0.075 nan 4.420 nan 0.000 0.219 119 P C 1.677 178.976 177.300 -0.002 0.000 1.146 119 P CA 1.211 64.311 63.100 -0.001 0.000 0.808 119 P CB -0.041 31.659 31.700 -0.001 0.000 0.779 120 S N -0.969 114.731 115.700 -0.000 0.000 2.371 120 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 120 S C 1.952 176.552 174.600 0.000 0.000 1.029 120 S CA 1.230 59.429 58.200 -0.001 0.000 0.978 120 S CB -0.916 62.285 63.200 0.000 0.000 0.833 120 S HN 0.060 nan 8.310 nan 0.000 0.466 121 A N 1.591 124.412 122.820 0.002 0.000 1.877 121 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 121 A C 2.120 179.704 177.584 0.001 0.000 1.186 121 A CA 1.487 53.526 52.037 0.003 0.000 0.620 121 A CB -0.837 18.166 19.000 0.006 0.000 0.822 121 A HN 0.614 nan 8.150 nan 0.000 0.443 122 I N -0.689 119.880 120.570 -0.001 0.000 2.208 122 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 122 I C 2.579 178.692 176.117 -0.007 0.000 1.097 122 I CA 1.832 63.129 61.300 -0.005 0.000 1.363 122 I CB -0.383 37.613 38.000 -0.006 0.000 1.051 122 I HN 0.523 nan 8.210 nan 0.000 0.413 123 E N 0.578 120.775 120.200 -0.006 0.000 2.058 123 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 123 E C 2.055 178.651 176.600 -0.007 0.000 0.997 123 E CA 1.993 58.388 56.400 -0.007 0.000 0.801 123 E CB 0.083 29.779 29.700 -0.006 0.000 0.746 123 E HN 0.412 nan 8.360 nan 0.000 0.450 124 T N 1.469 116.021 114.554 -0.004 0.000 2.821 124 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 124 T C 1.849 176.547 174.700 -0.004 0.000 1.046 124 T CA 0.919 63.017 62.100 -0.003 0.000 1.139 124 T CB -0.190 68.677 68.868 -0.000 0.000 0.871 124 T HN 0.181 nan 8.240 nan 0.000 0.454 125 L N 1.880 123.100 121.223 -0.004 0.000 1.994 125 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 125 L C 2.937 179.802 176.870 -0.009 0.000 1.071 125 L CA 1.514 56.351 54.840 -0.004 0.000 0.745 125 L CB -0.274 41.782 42.059 -0.004 0.000 0.892 125 L HN 0.209 nan 8.230 nan 0.000 0.431 126 R N -0.811 119.681 120.500 -0.013 0.000 2.120 126 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 126 R C 1.745 178.036 176.300 -0.015 0.000 1.123 126 R CA 1.824 57.914 56.100 -0.017 0.000 0.975 126 R CB -1.058 29.229 30.300 -0.021 0.000 0.866 126 R HN 0.353 nan 8.270 nan 0.000 0.446 127 V N 1.149 121.056 119.914 -0.012 0.000 2.500 127 V HA -0.002 4.118 4.120 -0.000 0.000 0.243 127 V C 2.499 178.587 176.094 -0.009 0.000 1.039 127 V CA 1.344 63.638 62.300 -0.011 0.000 1.053 127 V CB -0.354 31.463 31.823 -0.010 0.000 0.695 127 V HN 0.290 nan 8.190 nan 0.000 0.463 128 R N -0.877 119.618 120.500 -0.008 0.000 2.146 128 R HA 0.183 4.523 4.340 -0.000 0.000 0.206 128 R C 1.993 178.289 176.300 -0.007 0.000 1.049 128 R CA 0.578 56.673 56.100 -0.009 0.000 1.029 128 R CB -0.201 30.094 30.300 -0.008 0.000 0.949 128 R HN 0.335 nan 8.270 nan 0.000 0.471 129 L N 0.600 121.820 121.223 -0.005 0.000 2.200 129 L HA 0.047 4.387 4.340 -0.000 0.000 0.200 129 L C 1.927 178.796 176.870 -0.002 0.000 1.072 129 L CA 1.145 55.985 54.840 -0.001 0.000 0.787 129 L CB -0.557 41.504 42.059 0.003 0.000 0.957 129 L HN -0.049 nan 8.230 nan 0.000 0.459 130 L N 0.627 121.845 121.223 -0.007 0.000 2.064 130 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 130 L C -0.613 176.254 176.870 -0.006 0.000 1.077 130 L CA 2.306 57.139 54.840 -0.012 0.000 0.766 130 L CB -2.093 39.954 42.059 -0.020 0.000 0.890 130 L HN 0.219 nan 8.230 nan 0.000 0.435 131 P HA -0.112 nan 4.420 nan 0.000 0.239 131 P C 0.973 178.279 177.300 0.011 0.000 1.184 131 P CA 0.962 64.064 63.100 0.003 0.000 0.760 131 P CB 0.026 31.726 31.700 0.000 0.000 0.884 132 Q N -1.418 118.389 119.800 0.011 0.000 2.246 132 Q HA 0.130 4.470 4.340 -0.000 0.000 0.222 132 Q C 0.618 176.639 176.000 0.034 0.000 0.851 132 Q CA 0.123 55.939 55.803 0.021 0.000 0.945 132 Q CB 0.754 29.498 28.738 0.010 0.000 1.122 132 Q HN 0.179 nan 8.270 nan 0.000 0.508 133 V N -0.753 119.177 119.914 0.025 0.000 2.509 133 V HA 0.294 4.414 4.120 -0.000 0.000 0.284 133 V C 0.850 176.966 176.094 0.036 0.000 1.047 133 V CA -0.034 62.283 62.300 0.029 0.000 0.952 133 V CB 1.917 33.740 31.823 -0.000 0.000 0.988 133 V HN 0.010 nan 8.190 nan 0.000 0.469 134 S N 4.365 120.110 115.700 0.076 0.000 2.388 134 S HA 0.233 4.703 4.470 -0.000 0.000 0.223 134 S C 0.287 174.844 174.600 -0.072 0.000 1.034 134 S CA 0.972 59.255 58.200 0.137 0.000 0.963 134 S CB -0.218 63.201 63.200 0.366 0.000 0.827 134 S HN 0.846 nan 8.310 nan 0.000 0.481 135 L N 0.551 121.646 121.223 -0.214 0.000 2.505 135 L HA 0.627 4.967 4.340 -0.000 0.000 0.266 135 L C -1.320 175.394 176.870 -0.260 0.000 0.954 135 L CA -0.447 54.112 54.840 -0.468 0.000 0.852 135 L CB 1.715 43.090 42.059 -1.140 0.000 1.282 135 L HN 0.142 nan 8.230 nan 0.000 0.403 136 I N 3.378 123.829 120.570 -0.198 0.000 2.460 136 I HA 0.598 4.768 4.170 -0.000 0.000 0.298 136 I C -0.256 175.792 176.117 -0.114 0.000 0.989 136 I CA -0.118 61.110 61.300 -0.120 0.000 1.173 136 I CB 2.048 39.997 38.000 -0.085 0.000 1.338 136 I HN 0.852 nan 8.210 nan 0.000 0.456 137 T N 4.226 118.732 114.554 -0.079 0.000 3.466 137 T HA 0.505 4.855 4.350 -0.000 0.000 0.297 137 T C -2.694 171.988 174.700 -0.030 0.000 1.640 137 T CA -1.485 60.581 62.100 -0.056 0.000 1.631 137 T CB 0.278 69.111 68.868 -0.058 0.000 0.928 137 T HN 0.337 nan 8.240 nan 0.000 0.688 138 P HA 0.388 nan 4.420 nan 0.000 0.283 138 P C -0.643 176.652 177.300 -0.009 0.000 1.271 138 P CA -0.545 62.541 63.100 -0.023 0.000 0.841 138 P CB 1.298 32.973 31.700 -0.041 0.000 1.122 139 N N 0.768 119.461 118.700 -0.011 0.000 2.538 139 N HA 0.138 4.878 4.740 -0.000 0.000 0.292 139 N C 1.078 176.562 175.510 -0.045 0.000 1.262 139 N CA -0.619 52.430 53.050 -0.001 0.000 0.976 139 N CB -0.829 37.666 38.487 0.013 0.000 1.161 139 N HN 0.041 nan 8.380 nan 0.000 0.598 140 L N -0.328 120.855 121.223 -0.068 0.000 1.989 140 L HA 0.012 4.352 4.340 -0.000 0.000 0.211 140 L C -0.778 175.897 176.870 -0.325 0.000 1.071 140 L CA 2.036 56.738 54.840 -0.230 0.000 0.749 140 L CB -1.889 39.981 42.059 -0.314 0.000 0.890 140 L HN 0.604 nan 8.230 nan 0.000 0.431 141 P HA -0.167 nan 4.420 nan 0.000 0.215 141 P C 1.390 178.650 177.300 -0.067 0.000 1.153 141 P CA 1.309 64.358 63.100 -0.085 0.000 0.853 141 P CB 0.084 31.810 31.700 0.044 0.000 0.788 142 E N -0.665 119.502 120.200 -0.055 0.000 2.107 142 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 142 E C 2.123 178.686 176.600 -0.062 0.000 0.982 142 E CA 1.091 57.465 56.400 -0.043 0.000 0.809 142 E CB -0.591 29.091 29.700 -0.029 0.000 0.756 142 E HN 0.114 nan 8.360 nan 0.000 0.459 143 A N 1.439 124.206 122.820 -0.088 0.000 1.877 143 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 143 A C 2.405 179.929 177.584 -0.100 0.000 1.186 143 A CA 1.799 53.776 52.037 -0.100 0.000 0.620 143 A CB -0.852 18.075 19.000 -0.122 0.000 0.822 143 A HN 0.303 nan 8.150 nan 0.000 0.443 144 A N -0.170 122.580 122.820 -0.117 0.000 1.908 144 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 144 A C 2.514 180.066 177.584 -0.053 0.000 1.181 144 A CA 2.299 54.282 52.037 -0.088 0.000 0.627 144 A CB -1.055 17.890 19.000 -0.092 0.000 0.818 144 A HN 1.117 nan 8.150 nan 0.000 0.445 145 A N -0.381 122.412 122.820 -0.045 0.000 1.902 145 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 145 A C 2.147 179.713 177.584 -0.031 0.000 1.181 145 A CA 1.478 53.499 52.037 -0.027 0.000 0.623 145 A CB -0.576 18.413 19.000 -0.018 0.000 0.818 145 A HN 0.479 nan 8.150 nan 0.000 0.443 146 L N -0.991 120.208 121.223 -0.041 0.000 2.141 146 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 146 L C 2.009 178.853 176.870 -0.044 0.000 1.094 146 L CA 0.802 55.618 54.840 -0.041 0.000 0.763 146 L CB -0.283 41.747 42.059 -0.050 0.000 0.908 146 L HN 0.351 nan 8.230 nan 0.000 0.437 147 L N -1.096 120.096 121.223 -0.052 0.000 2.607 147 L HA 0.055 4.395 4.340 -0.000 0.000 0.228 147 L C 0.381 177.228 176.870 -0.038 0.000 1.123 147 L CA -0.135 54.674 54.840 -0.051 0.000 0.890 147 L CB -0.084 41.935 42.059 -0.067 0.000 1.103 147 L HN 0.194 nan 8.230 nan 0.000 0.468 148 D N 1.026 121.407 120.400 -0.031 0.000 2.689 148 D HA -0.179 4.461 4.640 -0.000 0.000 0.237 148 D C -0.169 176.119 176.300 -0.021 0.000 1.148 148 D CA 0.840 54.827 54.000 -0.021 0.000 0.656 148 D CB -0.498 40.291 40.800 -0.018 0.000 1.050 148 D HN 0.392 nan 8.370 nan 0.000 0.426 149 A N 0.016 122.821 122.820 -0.025 0.000 2.435 149 A HA 0.857 5.177 4.320 -0.000 0.000 0.296 149 A C -2.591 174.989 177.584 -0.008 0.000 1.147 149 A CA -1.275 50.750 52.037 -0.021 0.000 0.775 149 A CB 1.278 20.256 19.000 -0.035 0.000 1.340 149 A HN 0.116 nan 8.150 nan 0.000 0.427 150 P HA 0.149 nan 4.420 nan 0.000 0.272 150 P C -0.566 176.769 177.300 0.059 0.000 1.223 150 P CA -0.019 63.102 63.100 0.035 0.000 0.784 150 P CB 0.222 31.940 31.700 0.030 0.000 0.923 151 H N 2.233 121.296 119.070 -0.011 0.000 3.070 151 H HA 0.092 4.648 4.556 -0.000 0.000 0.313 151 H C -0.088 175.234 175.328 -0.010 0.000 0.997 151 H CA -0.173 55.869 56.048 -0.009 0.000 1.438 151 H CB 0.269 30.029 29.762 -0.003 0.000 1.455 151 H HN 0.427 nan 8.280 nan 0.000 0.575 152 A N 6.313 129.171 122.820 0.062 0.000 2.545 152 A HA -0.004 4.316 4.320 -0.000 0.000 0.253 152 A C 1.418 179.126 177.584 0.207 0.000 1.074 152 A CA 0.053 52.141 52.037 0.086 0.000 0.760 152 A CB -0.012 18.978 19.000 -0.017 0.000 1.005 152 A HN 0.947 nan 8.150 nan 0.000 0.506 153 R N 1.130 121.696 120.500 0.110 0.000 2.100 153 R HA 0.037 4.377 4.340 -0.000 0.000 0.220 153 R C 0.947 177.279 176.300 0.053 0.000 1.091 153 R CA 1.342 57.487 56.100 0.076 0.000 0.986 153 R CB 0.037 30.359 30.300 0.037 0.000 0.888 153 R HN 0.716 nan 8.270 nan 0.000 0.444 154 T N -1.156 113.418 114.554 0.033 0.000 2.858 154 T HA 0.086 4.436 4.350 -0.000 0.000 0.285 154 T C 0.678 175.377 174.700 -0.003 0.000 1.052 154 T CA -0.706 61.404 62.100 0.017 0.000 1.009 154 T CB 2.041 70.911 68.868 0.004 0.000 1.241 154 T HN 0.123 nan 8.240 nan 0.000 0.542 155 E N -0.048 120.141 120.200 -0.019 0.000 2.077 155 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 155 E C 1.734 178.262 176.600 -0.121 0.000 0.989 155 E CA 1.228 57.582 56.400 -0.076 0.000 0.800 155 E CB 0.063 29.719 29.700 -0.072 0.000 0.746 155 E HN 0.453 nan 8.360 nan 0.000 0.452 156 Q N 0.533 120.284 119.800 -0.082 0.000 2.050 156 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 156 Q C 2.006 177.966 176.000 -0.068 0.000 0.980 156 Q CA 1.541 57.297 55.803 -0.078 0.000 0.840 156 Q CB -0.199 28.509 28.738 -0.049 0.000 0.898 156 Q HN 0.484 nan 8.270 nan 0.000 0.424 157 E N 0.220 120.390 120.200 -0.049 0.000 2.110 157 E HA -0.156 4.193 4.350 -0.000 0.000 0.193 157 E C 1.963 178.524 176.600 -0.066 0.000 0.988 157 E CA 0.708 57.081 56.400 -0.046 0.000 0.804 157 E CB -0.185 29.502 29.700 -0.021 0.000 0.745 157 E HN 0.233 nan 8.360 nan 0.000 0.458 158 M N 1.121 120.682 119.600 -0.065 0.000 2.117 158 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 158 M C 2.039 178.292 176.300 -0.078 0.000 1.065 158 M CA 1.502 56.760 55.300 -0.070 0.000 1.114 158 M CB -0.340 32.231 32.600 -0.048 0.000 1.361 158 M HN 0.127 nan 8.290 nan 0.000 0.408 159 L N 0.176 121.355 121.223 -0.073 0.000 2.093 159 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 159 L C 2.732 179.567 176.870 -0.058 0.000 1.085 159 L CA 1.038 55.905 54.840 0.045 0.000 0.755 159 L CB -1.063 40.956 42.059 -0.067 0.000 0.904 159 L HN 0.349 nan 8.230 nan 0.000 0.435 160 A N -0.339 122.427 122.820 -0.090 0.000 1.902 160 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 160 A C 2.239 179.721 177.584 -0.170 0.000 1.181 160 A CA 1.504 53.480 52.037 -0.102 0.000 0.623 160 A CB -0.429 18.527 19.000 -0.073 0.000 0.818 160 A HN 0.460 nan 8.150 nan 0.000 0.443 161 Q N -0.833 118.850 119.800 -0.195 0.000 2.119 161 Q HA -0.096 4.243 4.340 -0.000 0.000 0.201 161 Q C 2.232 178.004 176.000 -0.381 0.000 0.972 161 Q CA 1.110 56.776 55.803 -0.227 0.000 0.847 161 Q CB -0.425 28.203 28.738 -0.184 0.000 0.903 161 Q HN 0.693 nan 8.270 nan 0.000 0.433 162 G N 1.071 109.461 108.800 -0.683 0.000 2.446 162 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 162 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 162 G C 1.380 175.746 174.900 -0.890 0.000 1.168 162 G CA 0.642 44.934 45.100 -1.346 0.000 0.771 162 G HN 0.208 nan 8.290 nan 0.000 0.551 163 R N 0.476 120.634 120.500 -0.571 0.000 2.092 163 R HA 0.119 4.459 4.340 -0.000 0.000 0.231 163 R C 2.989 179.193 176.300 -0.159 0.000 1.119 163 R CA 1.018 56.993 56.100 -0.209 0.000 0.970 163 R CB -0.306 29.954 30.300 -0.067 0.000 0.864 163 R HN 0.349 nan 8.270 nan 0.000 0.440 164 A N 1.099 123.812 122.820 -0.178 0.000 1.902 164 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 164 A C 2.108 179.620 177.584 -0.119 0.000 1.181 164 A CA 1.153 53.116 52.037 -0.124 0.000 0.623 164 A CB -0.504 18.426 19.000 -0.118 0.000 0.818 164 A HN 0.190 nan 8.150 nan 0.000 0.443 165 L N -0.634 120.491 121.223 -0.164 0.000 2.191 165 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 165 L C 2.483 179.294 176.870 -0.099 0.000 1.103 165 L CA 0.681 55.442 54.840 -0.133 0.000 0.769 165 L CB -0.443 41.517 42.059 -0.165 0.000 0.908 165 L HN 0.384 nan 8.230 nan 0.000 0.438 166 L N -0.504 120.659 121.223 -0.100 0.000 2.027 166 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 166 L C 2.887 179.740 176.870 -0.029 0.000 1.074 166 L CA 1.156 55.969 54.840 -0.044 0.000 0.745 166 L CB -0.731 41.322 42.059 -0.012 0.000 0.898 166 L HN 0.226 nan 8.230 nan 0.000 0.433 167 A N -0.224 122.574 122.820 -0.036 0.000 2.032 167 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 167 A C 2.207 179.777 177.584 -0.024 0.000 1.165 167 A CA 1.745 53.768 52.037 -0.024 0.000 0.645 167 A CB -0.568 18.415 19.000 -0.029 0.000 0.807 167 A HN 0.425 nan 8.150 nan 0.000 0.453 168 M N -1.703 117.876 119.600 -0.035 0.000 2.630 168 M HA 0.090 4.570 4.480 -0.000 0.000 0.254 168 M C 1.518 177.805 176.300 -0.021 0.000 1.092 168 M CA 1.014 56.295 55.300 -0.030 0.000 1.087 168 M CB 0.060 32.635 32.600 -0.041 0.000 1.453 168 M HN 0.662 nan 8.290 nan 0.000 0.509 169 G N -0.807 107.984 108.800 -0.015 0.000 2.480 169 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.193 169 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.193 169 G C 0.056 174.955 174.900 -0.000 0.000 1.004 169 G CA -0.633 44.465 45.100 -0.004 0.000 0.696 169 G HN 0.397 nan 8.290 nan 0.000 0.478 170 C N 2.037 121.328 119.300 -0.015 0.000 2.634 170 C HA 0.389 4.849 4.460 -0.000 0.000 0.418 170 C C 1.975 176.966 174.990 0.001 0.000 1.373 170 C CA 0.780 59.787 59.018 -0.019 0.000 1.756 170 C CB 0.776 28.487 27.740 -0.049 0.000 2.589 170 C HN 0.629 nan 8.230 nan 0.000 0.602 171 E N 1.340 121.552 120.200 0.021 0.000 2.150 171 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 171 E C 0.654 177.284 176.600 0.049 0.000 0.985 171 E CA 1.116 57.554 56.400 0.064 0.000 0.814 171 E CB 0.259 30.038 29.700 0.131 0.000 0.752 171 E HN 0.867 nan 8.360 nan 0.000 0.466 172 A N -0.307 122.485 122.820 -0.047 0.000 2.612 172 A HA 0.568 4.888 4.320 -0.000 0.000 0.293 172 A C -1.478 176.029 177.584 -0.127 0.000 1.075 172 A CA -0.673 51.311 52.037 -0.088 0.000 0.680 172 A CB 2.142 20.977 19.000 -0.274 0.000 1.279 172 A HN -0.006 nan 8.150 nan 0.000 0.411 173 V N 0.942 120.854 119.914 -0.004 0.000 2.760 173 V HA 0.579 4.699 4.120 -0.000 0.000 0.309 173 V C -1.222 174.962 176.094 0.149 0.000 1.077 173 V CA -0.372 61.939 62.300 0.018 0.000 0.910 173 V CB 1.691 33.503 31.823 -0.018 0.000 1.008 173 V HN 0.888 nan 8.190 nan 0.000 0.424 174 L N 5.639 126.892 121.223 0.050 0.000 2.356 174 L HA 0.551 4.891 4.340 -0.000 0.000 0.264 174 L C -0.184 176.765 176.870 0.131 0.000 1.029 174 L CA -0.060 54.836 54.840 0.094 0.000 0.897 174 L CB 1.010 43.040 42.059 -0.048 0.000 1.256 174 L HN 0.565 nan 8.230 nan 0.000 0.444 175 M N 4.097 123.865 119.600 0.279 0.000 2.251 175 M HA 0.166 4.646 4.480 -0.000 0.000 0.346 175 M C -0.061 176.361 176.300 0.203 0.000 1.499 175 M CA 0.327 55.765 55.300 0.229 0.000 1.128 175 M CB 0.281 33.091 32.600 0.350 0.000 1.809 175 M HN 0.440 nan 8.290 nan 0.000 0.464 176 K N 2.468 122.936 120.400 0.114 0.000 2.285 176 K HA 0.401 4.721 4.320 -0.000 0.000 0.286 176 K C 0.734 177.398 176.600 0.106 0.000 1.072 176 K CA -0.322 56.023 56.287 0.096 0.000 0.913 176 K CB 0.936 33.465 32.500 0.049 0.000 1.067 176 K HN 0.800 nan 8.250 nan 0.000 0.479 188 W N 1.564 122.944 121.300 0.133 0.000 2.600 188 W HA 0.598 5.258 4.660 -0.000 0.000 0.325 188 W C -0.693 175.830 176.519 0.006 0.000 1.034 188 W CA -0.946 56.407 57.345 0.012 0.000 1.226 188 W CB 1.398 30.779 29.460 -0.133 0.000 1.379 188 W HN 0.220 nan 8.180 nan 0.000 0.466 189 L N 4.471 125.811 121.223 0.196 0.000 2.282 189 L HA 0.645 4.985 4.340 -0.000 0.000 0.288 189 L C -1.368 175.491 176.870 -0.017 0.000 1.033 189 L CA -0.568 54.380 54.840 0.180 0.000 0.807 189 L CB -0.016 42.237 42.059 0.323 0.000 1.209 189 L HN 0.257 nan 8.230 nan 0.000 0.423 190 F N 3.406 123.437 119.950 0.136 0.000 2.469 190 F HA 0.739 5.266 4.527 -0.000 0.000 0.332 190 F C 0.556 176.398 175.800 0.070 0.000 1.103 190 F CA -0.296 57.764 58.000 0.100 0.000 0.979 190 F CB 2.209 41.242 39.000 0.054 0.000 1.137 190 F HN 0.455 nan 8.300 nan 0.000 0.463 191 T N 1.363 116.060 114.554 0.240 0.000 2.816 191 T HA 0.293 4.643 4.350 -0.000 0.000 0.299 191 T C 0.922 175.713 174.700 0.151 0.000 1.230 191 T CA -0.909 61.298 62.100 0.179 0.000 1.007 191 T CB 2.152 71.124 68.868 0.173 0.000 1.289 191 T HN 0.499 nan 8.240 nan 0.000 0.508 192 R N 0.560 121.132 120.500 0.121 0.000 2.127 192 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 192 R C 1.899 178.250 176.300 0.086 0.000 1.134 192 R CA 1.361 57.517 56.100 0.094 0.000 0.975 192 R CB -0.030 30.316 30.300 0.077 0.000 0.865 192 R HN 0.568 nan 8.270 nan 0.000 0.447 193 E N -0.337 119.917 120.200 0.089 0.000 2.031 193 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 193 E C 1.316 177.958 176.600 0.070 0.000 0.994 193 E CA 1.459 57.903 56.400 0.073 0.000 0.800 193 E CB -0.147 29.597 29.700 0.073 0.000 0.752 193 E HN 0.461 nan 8.360 nan 0.000 0.447 194 G N -0.219 108.631 108.800 0.083 0.000 2.399 194 G HA2 0.246 4.206 3.960 -0.000 0.000 0.256 194 G HA3 0.246 4.206 3.960 -0.000 0.000 0.256 194 G C -1.554 173.378 174.900 0.052 0.000 1.236 194 G CA -0.710 44.432 45.100 0.071 0.000 0.914 194 G HN 0.032 nan 8.290 nan 0.000 0.482 195 E N -0.206 120.005 120.200 0.017 0.000 2.263 195 E HA 0.715 5.065 4.350 -0.000 0.000 0.264 195 E C -0.455 176.165 176.600 0.034 0.000 0.923 195 E CA -0.585 55.788 56.400 -0.045 0.000 0.802 195 E CB 2.212 31.862 29.700 -0.083 0.000 1.228 195 E HN 0.567 nan 8.360 nan 0.000 0.417 196 Q N 0.945 120.740 119.800 -0.009 0.000 2.268 196 Q HA 0.345 4.685 4.340 -0.000 0.000 0.266 196 Q C -1.346 174.316 176.000 -0.564 0.000 1.006 196 Q CA -0.685 54.973 55.803 -0.243 0.000 0.824 196 Q CB 1.828 30.451 28.738 -0.192 0.000 1.306 196 Q HN 0.452 nan 8.270 nan 0.000 0.424 197 R N 2.829 122.730 120.500 -0.999 0.000 2.457 197 R HA 0.586 4.926 4.340 -0.000 0.000 0.284 197 R C -1.267 174.415 176.300 -1.030 0.000 1.024 197 R CA 0.135 55.451 56.100 -1.306 0.000 1.025 197 R CB 0.635 30.055 30.300 -1.468 0.000 1.063 197 R HN 0.473 nan 8.270 nan 0.000 0.493 203 V N 3.869 123.763 119.914 -0.033 0.000 2.458 203 V HA 0.067 4.187 4.120 -0.000 0.000 0.287 203 V C 0.861 176.935 176.094 -0.033 0.000 1.009 203 V CA 0.224 62.501 62.300 -0.038 0.000 1.091 203 V CB -0.281 31.525 31.823 -0.029 0.000 0.960 203 V HN 0.708 nan 8.190 nan 0.000 0.476 204 N N 2.511 121.186 118.700 -0.041 0.000 2.497 204 N HA 0.139 4.879 4.740 -0.000 0.000 0.284 204 N C -0.216 175.274 175.510 -0.035 0.000 1.459 204 N CA -0.279 52.751 53.050 -0.034 0.000 0.899 204 N CB 1.555 40.020 38.487 -0.036 0.000 1.316 204 N HN 0.578 nan 8.380 nan 0.000 0.500 205 T N -0.752 113.781 114.554 -0.034 0.000 2.868 205 T HA 0.379 4.729 4.350 -0.000 0.000 0.306 205 T C -0.092 174.594 174.700 -0.022 0.000 1.224 205 T CA -0.510 61.571 62.100 -0.032 0.000 1.012 205 T CB 1.803 70.644 68.868 -0.045 0.000 1.221 205 T HN 0.066 nan 8.240 nan 0.000 0.499 206 K N 1.414 121.805 120.400 -0.015 0.000 2.352 206 K HA 0.211 4.531 4.320 -0.000 0.000 0.194 206 K C 0.369 176.969 176.600 0.001 0.000 1.038 206 K CA 0.123 56.406 56.287 -0.006 0.000 1.023 206 K CB 0.115 32.612 32.500 -0.004 0.000 0.840 206 K HN 0.485 nan 8.250 nan 0.000 0.519 207 N N 2.025 120.722 118.700 -0.005 0.000 2.895 207 N HA -0.009 4.731 4.740 -0.000 0.000 0.277 207 N C -0.075 175.439 175.510 0.006 0.000 1.185 207 N CA -0.079 52.975 53.050 0.007 0.000 1.106 207 N CB 0.608 39.093 38.487 -0.003 0.000 1.422 207 N HN 0.127 nan 8.380 nan 0.000 0.521 208 T N -3.103 111.467 114.554 0.027 0.000 3.129 208 T HA 0.001 4.351 4.350 -0.000 0.000 0.267 208 T C 0.322 175.051 174.700 0.048 0.000 1.018 208 T CA -0.431 61.678 62.100 0.014 0.000 0.903 208 T CB -0.356 68.515 68.868 0.005 0.000 1.067 208 T HN 0.379 nan 8.240 nan 0.000 0.549 209 H N 1.658 120.723 119.070 -0.008 0.000 3.070 209 H HA 0.406 4.962 4.556 -0.000 0.000 0.313 209 H C 1.533 176.873 175.328 0.020 0.000 0.997 209 H CA 1.229 57.282 56.048 0.009 0.000 1.438 209 H CB -0.310 29.462 29.762 0.016 0.000 1.455 209 H HN 0.448 nan 8.280 nan 0.000 0.575 210 G N 3.264 111.793 108.800 -0.451 0.000 2.143 210 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.249 210 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.249 210 G C 1.316 176.151 174.900 -0.109 0.000 0.981 210 G CA 0.669 45.569 45.100 -0.334 0.000 0.665 210 G HN 0.698 nan 8.290 nan 0.000 0.528 211 T N 0.429 114.939 114.554 -0.073 0.000 2.684 211 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 211 T C 2.621 177.315 174.700 -0.011 0.000 1.036 211 T CA 2.395 64.475 62.100 -0.032 0.000 1.148 211 T CB -0.630 68.221 68.868 -0.028 0.000 0.863 211 T HN 0.989 nan 8.240 nan 0.000 0.436 212 G N 0.277 109.065 108.800 -0.020 0.000 2.446 212 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 212 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 212 G C 1.937 176.832 174.900 -0.009 0.000 1.168 212 G CA 1.145 46.239 45.100 -0.010 0.000 0.771 212 G HN 0.548 nan 8.290 nan 0.000 0.551 213 C N 0.507 119.792 119.300 -0.026 0.000 2.429 213 C HA -0.024 4.436 4.460 -0.000 0.000 0.277 213 C C 3.274 178.257 174.990 -0.012 0.000 1.262 213 C CA 1.586 60.585 59.018 -0.031 0.000 1.733 213 C CB -1.061 26.642 27.740 -0.062 0.000 2.010 213 C HN 0.462 nan 8.230 nan 0.000 0.483 214 T N 1.242 115.817 114.554 0.035 0.000 2.708 214 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 214 T C 1.702 176.473 174.700 0.118 0.000 1.037 214 T CA 1.405 63.576 62.100 0.118 0.000 1.146 214 T CB -0.417 68.592 68.868 0.235 0.000 0.865 214 T HN 0.399 nan 8.240 nan 0.000 0.435 215 L N 2.093 123.369 121.223 0.088 0.000 2.017 215 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 215 L C 2.592 179.494 176.870 0.052 0.000 1.073 215 L CA 2.240 57.126 54.840 0.077 0.000 0.745 215 L CB -0.983 41.098 42.059 0.037 0.000 0.894 215 L HN 0.353 nan 8.230 nan 0.000 0.432 216 S N -0.674 115.047 115.700 0.035 0.000 2.402 216 S HA -0.078 4.392 4.470 -0.000 0.000 0.229 216 S C 2.097 176.748 174.600 0.085 0.000 1.021 216 S CA 0.756 58.981 58.200 0.042 0.000 0.974 216 S CB -0.973 62.241 63.200 0.024 0.000 0.800 216 S HN 0.514 nan 8.310 nan 0.000 0.484 217 A N 2.118 124.974 122.820 0.060 0.000 1.898 217 A HA 0.371 4.691 4.320 -0.000 0.000 0.216 217 A C 2.532 180.211 177.584 0.158 0.000 1.181 217 A CA 1.564 53.665 52.037 0.106 0.000 0.620 217 A CB -1.430 17.466 19.000 -0.174 0.000 0.819 217 A HN 0.816 nan 8.150 nan 0.000 0.442 218 A N -0.147 122.689 122.820 0.027 0.000 1.902 218 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 218 A C 2.153 179.744 177.584 0.011 0.000 1.181 218 A CA 1.489 53.476 52.037 -0.083 0.000 0.623 218 A CB -0.631 18.312 19.000 -0.096 0.000 0.818 218 A HN 0.464 nan 8.150 nan 0.000 0.443 219 L N -0.806 120.470 121.223 0.088 0.000 2.083 219 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 219 L C 3.078 180.098 176.870 0.249 0.000 1.083 219 L CA 1.064 56.016 54.840 0.187 0.000 0.752 219 L CB -0.507 41.667 42.059 0.191 0.000 0.899 219 L HN 0.449 nan 8.230 nan 0.000 0.433 220 A N -0.075 122.871 122.820 0.210 0.000 1.873 220 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 220 A C 2.524 180.132 177.584 0.039 0.000 1.186 220 A CA 1.589 53.734 52.037 0.179 0.000 0.616 220 A CB -0.738 18.383 19.000 0.202 0.000 0.823 220 A HN 0.374 nan 8.150 nan 0.000 0.442 221 A N -1.044 121.790 122.820 0.023 0.000 1.933 221 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 221 A C 1.916 179.452 177.584 -0.080 0.000 1.175 221 A CA 1.639 53.623 52.037 -0.088 0.000 0.628 221 A CB -0.370 18.623 19.000 -0.012 0.000 0.814 221 A HN 0.383 nan 8.150 nan 0.000 0.444 222 L N -1.035 120.166 121.223 -0.037 0.000 2.375 222 L HA 0.110 4.450 4.340 -0.000 0.000 0.215 222 L C 2.249 179.132 176.870 0.022 0.000 1.108 222 L CA 1.203 56.044 54.840 0.002 0.000 0.830 222 L CB -0.940 41.155 42.059 0.061 0.000 0.959 222 L HN 0.402 nan 8.230 nan 0.000 0.457 223 R N 1.171 121.639 120.500 -0.053 0.000 2.113 223 R HA -0.176 4.164 4.340 -0.000 0.000 0.244 223 R C -0.751 175.418 176.300 -0.218 0.000 1.142 223 R CA 2.041 57.988 56.100 -0.255 0.000 0.953 223 R CB -1.762 28.287 30.300 -0.420 0.000 0.860 223 R HN 0.197 nan 8.270 nan 0.000 0.438 224 P HA -0.078 nan 4.420 nan 0.000 0.225 224 P C 0.041 177.249 177.300 -0.153 0.000 1.148 224 P CA 1.249 64.264 63.100 -0.142 0.000 0.779 224 P CB 0.006 31.640 31.700 -0.111 0.000 0.780 225 R N -2.119 118.267 120.500 -0.191 0.000 2.317 225 R HA 0.164 4.504 4.340 -0.000 0.000 0.208 225 R C 0.443 176.442 176.300 -0.502 0.000 0.914 225 R CA 0.319 56.234 56.100 -0.309 0.000 1.060 225 R CB -0.238 29.856 30.300 -0.344 0.000 1.015 225 R HN 0.386 nan 8.270 nan 0.000 0.498 226 H N 0.062 119.053 119.070 -0.131 0.000 2.855 226 H HA 0.380 4.936 4.556 -0.000 0.000 0.363 226 H C 0.811 176.057 175.328 -0.138 0.000 1.185 226 H CA -0.787 55.188 56.048 -0.121 0.000 1.174 226 H CB 1.945 31.630 29.762 -0.128 0.000 1.857 226 H HN -0.170 nan 8.280 nan 0.000 0.565 227 R N 0.323 120.857 120.500 0.056 0.000 2.093 227 R HA 0.044 4.384 4.340 -0.000 0.000 0.224 227 R C 0.478 176.748 176.300 -0.051 0.000 1.101 227 R CA 0.924 57.019 56.100 -0.009 0.000 0.979 227 R CB 0.230 30.539 30.300 0.016 0.000 0.877 227 R HN 0.534 nan 8.270 nan 0.000 0.441 228 S N -2.380 113.290 115.700 -0.050 0.000 2.685 228 S HA 0.191 4.661 4.470 -0.000 0.000 0.282 228 S C -0.172 174.360 174.600 -0.114 0.000 1.159 228 S CA -1.065 57.090 58.200 -0.075 0.000 0.833 228 S CB 0.536 63.754 63.200 0.030 0.000 1.151 228 S HN 0.283 nan 8.310 nan 0.000 0.485 229 W N 0.696 122.018 121.300 0.037 0.000 2.402 229 W HA 0.160 4.820 4.660 -0.000 0.000 0.286 229 W C 2.464 178.983 176.519 0.000 0.000 1.221 229 W CA 0.828 58.182 57.345 0.015 0.000 1.257 229 W CB -0.513 28.968 29.460 0.035 0.000 1.120 229 W HN 0.972 nan 8.180 nan 0.000 0.551 230 G N 0.417 109.380 108.800 0.271 0.000 2.446 230 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 230 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 230 G C 1.216 176.210 174.900 0.156 0.000 1.168 230 G CA 1.257 46.528 45.100 0.284 0.000 0.771 230 G HN 0.287 nan 8.290 nan 0.000 0.551 231 E N -0.564 119.643 120.200 0.012 0.000 2.047 231 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 231 E C 2.712 179.023 176.600 -0.482 0.000 0.987 231 E CA 1.358 57.655 56.400 -0.172 0.000 0.799 231 E CB -0.246 29.368 29.700 -0.143 0.000 0.752 231 E HN 0.440 nan 8.360 nan 0.000 0.449 232 T N -0.047 114.236 114.554 -0.451 0.000 2.788 232 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 232 T C 1.990 176.599 174.700 -0.152 0.000 1.044 232 T CA 1.032 62.897 62.100 -0.393 0.000 1.139 232 T CB -0.160 68.642 68.868 -0.111 0.000 0.867 232 T HN -0.042 nan 8.240 nan 0.000 0.454 233 V N 2.592 122.452 119.914 -0.089 0.000 2.427 233 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 233 V C 2.821 178.716 176.094 -0.331 0.000 1.051 233 V CA 1.965 64.117 62.300 -0.247 0.000 1.048 233 V CB -0.776 30.734 31.823 -0.522 0.000 0.666 233 V HN 0.644 nan 8.190 nan 0.000 0.456 234 N N 0.143 118.728 118.700 -0.192 0.000 2.106 234 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 234 N C 2.005 177.491 175.510 -0.039 0.000 1.029 234 N CA 1.755 54.788 53.050 -0.028 0.000 0.848 234 N CB 0.051 38.606 38.487 0.114 0.000 1.007 234 N HN 0.619 nan 8.380 nan 0.000 0.423 235 E N 0.111 120.257 120.200 -0.091 0.000 2.107 235 E HA -0.078 4.271 4.350 -0.000 0.000 0.191 235 E C 1.849 178.481 176.600 0.054 0.000 0.982 235 E CA 0.782 57.181 56.400 -0.002 0.000 0.809 235 E CB -0.050 29.666 29.700 0.027 0.000 0.756 235 E HN 0.412 nan 8.360 nan 0.000 0.459 236 A N 1.473 124.297 122.820 0.007 0.000 1.908 236 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 236 A C 2.032 179.683 177.584 0.112 0.000 1.181 236 A CA 1.710 53.781 52.037 0.058 0.000 0.627 236 A CB -0.342 18.667 19.000 0.014 0.000 0.818 236 A HN 0.120 nan 8.150 nan 0.000 0.445 237 K N -0.497 119.912 120.400 0.015 0.000 2.097 237 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 237 K C 2.339 178.960 176.600 0.034 0.000 1.050 237 K CA 0.965 57.256 56.287 0.007 0.000 0.938 237 K CB -0.306 32.160 32.500 -0.058 0.000 0.718 237 K HN 0.443 nan 8.250 nan 0.000 0.442 238 A N 0.820 123.670 122.820 0.051 0.000 1.883 238 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 238 A C 1.941 179.551 177.584 0.043 0.000 1.186 238 A CA 1.456 53.515 52.037 0.037 0.000 0.624 238 A CB -0.980 18.053 19.000 0.056 0.000 0.822 238 A HN 0.599 nan 8.150 nan 0.000 0.444 239 W N 0.474 121.739 121.300 -0.058 0.000 2.355 239 W HA -0.170 4.490 4.660 -0.000 0.000 0.309 239 W C 1.879 178.344 176.519 -0.089 0.000 1.206 239 W CA 1.805 59.122 57.345 -0.045 0.000 1.284 239 W CB -0.148 29.305 29.460 -0.011 0.000 1.145 239 W HN 0.274 nan 8.180 nan 0.000 0.502 240 L N 0.474 121.764 121.223 0.111 0.000 2.046 240 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 240 L C 2.150 178.857 176.870 -0.272 0.000 1.077 240 L CA 2.508 57.291 54.840 -0.095 0.000 0.747 240 L CB -1.355 40.747 42.059 0.072 0.000 0.896 240 L HN -0.045 nan 8.230 nan 0.000 0.432 241 S N 0.289 115.872 115.700 -0.195 0.000 2.370 241 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 241 S C 2.084 176.480 174.600 -0.340 0.000 1.033 241 S CA 1.322 59.396 58.200 -0.210 0.000 1.011 241 S CB -0.304 62.813 63.200 -0.138 0.000 0.852 241 S HN 0.677 nan 8.310 nan 0.000 0.457 242 A N 1.194 123.716 122.820 -0.498 0.000 1.930 242 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 242 A C 2.305 179.279 177.584 -1.017 0.000 1.175 242 A CA 1.608 53.184 52.037 -0.768 0.000 0.627 242 A CB -0.889 17.512 19.000 -0.999 0.000 0.815 242 A HN 0.516 nan 8.150 nan 0.000 0.443 243 A N -0.417 121.792 122.820 -1.018 0.000 1.930 243 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 243 A C 2.131 179.457 177.584 -0.430 0.000 1.175 243 A CA 1.339 52.941 52.037 -0.726 0.000 0.627 243 A CB -0.498 18.006 19.000 -0.826 0.000 0.815 243 A HN 0.449 nan 8.150 nan 0.000 0.443 244 L N -0.793 120.214 121.223 -0.360 0.000 2.141 244 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 244 L C 2.867 179.624 176.870 -0.188 0.000 1.094 244 L CA 0.863 55.569 54.840 -0.225 0.000 0.763 244 L CB -0.318 41.637 42.059 -0.174 0.000 0.908 244 L HN 0.414 nan 8.230 nan 0.000 0.437 245 A N -1.243 121.440 122.820 -0.229 0.000 2.216 245 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 245 A C 1.950 179.450 177.584 -0.139 0.000 1.160 245 A CA 1.023 52.955 52.037 -0.174 0.000 0.725 245 A CB -0.125 18.758 19.000 -0.195 0.000 0.784 245 A HN 0.466 nan 8.150 nan 0.000 0.472 246 Q N -1.764 117.950 119.800 -0.144 0.000 2.189 246 Q HA 0.279 4.619 4.340 -0.000 0.000 0.223 246 Q C 1.940 177.927 176.000 -0.021 0.000 0.828 246 Q CA 0.588 56.364 55.803 -0.045 0.000 0.967 246 Q CB 0.326 29.084 28.738 0.034 0.000 1.139 246 Q HN 0.599 nan 8.270 nan 0.000 0.497 247 A N 1.723 124.504 122.820 -0.064 0.000 1.948 247 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 247 A C 1.527 179.085 177.584 -0.043 0.000 1.177 247 A CA 1.881 53.884 52.037 -0.057 0.000 0.636 247 A CB -0.250 18.706 19.000 -0.072 0.000 0.815 247 A HN 0.189 nan 8.150 nan 0.000 0.449 248 D N -0.644 119.733 120.400 -0.038 0.000 2.312 248 D HA -0.080 4.560 4.640 -0.000 0.000 0.211 248 D C 2.023 178.310 176.300 -0.022 0.000 0.964 248 D CA 1.649 55.634 54.000 -0.026 0.000 0.877 248 D CB -0.497 40.289 40.800 -0.023 0.000 0.924 248 D HN 0.671 nan 8.370 nan 0.000 0.515 249 T N -1.808 112.730 114.554 -0.027 0.000 3.118 249 T HA 0.068 4.418 4.350 -0.000 0.000 0.260 249 T C 1.123 175.798 174.700 -0.041 0.000 1.139 249 T CA 0.008 62.096 62.100 -0.020 0.000 1.085 249 T CB -0.040 68.828 68.868 0.000 0.000 0.934 249 T HN -0.005 nan 8.240 nan 0.000 0.518 250 L N 0.969 122.153 121.223 -0.065 0.000 2.439 250 L HA 0.452 4.792 4.340 -0.000 0.000 0.259 250 L C 0.437 177.303 176.870 -0.006 0.000 1.129 250 L CA -0.638 54.171 54.840 -0.051 0.000 0.803 250 L CB 0.962 42.982 42.059 -0.065 0.000 1.161 250 L HN 0.168 nan 8.230 nan 0.000 0.462 251 E N 1.389 121.599 120.200 0.015 0.000 3.659 251 E HA 0.208 4.558 4.350 -0.000 0.000 0.217 251 E C -1.102 175.513 176.600 0.025 0.000 1.141 251 E CA -0.136 56.274 56.400 0.017 0.000 1.340 251 E CB 1.449 31.160 29.700 0.018 0.000 1.295 251 E HN 0.298 nan 8.360 nan 0.000 0.434 252 V N -1.156 118.774 119.914 0.027 0.000 2.531 252 V HA 0.907 5.027 4.120 -0.000 0.000 0.301 252 V C 0.062 176.166 176.094 0.016 0.000 1.034 252 V CA 0.488 62.807 62.300 0.032 0.000 0.865 252 V CB 0.934 32.794 31.823 0.061 0.000 0.995 252 V HN 0.516 nan 8.190 nan 0.000 0.424 253 G N 5.150 113.954 108.800 0.006 0.000 2.781 253 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.683 253 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.683 253 G C -0.189 174.703 174.900 -0.013 0.000 1.390 253 G CA 0.122 45.215 45.100 -0.011 0.000 0.850 253 G HN 1.091 nan 8.290 nan 0.000 0.557 254 K N 0.402 120.790 120.400 -0.020 0.000 2.373 254 K HA 0.327 4.646 4.320 -0.000 0.000 0.200 254 K C 1.736 178.323 176.600 -0.021 0.000 1.054 254 K CA 0.524 56.802 56.287 -0.016 0.000 1.065 254 K CB 1.091 33.583 32.500 -0.014 0.000 0.886 254 K HN 0.735 nan 8.250 nan 0.000 0.546 255 G N 1.125 109.905 108.800 -0.034 0.000 3.392 255 G HA2 0.343 4.303 3.960 -0.000 0.000 0.188 255 G HA3 0.343 4.303 3.960 -0.000 0.000 0.188 255 G C -0.375 174.504 174.900 -0.035 0.000 1.485 255 G CA -0.651 44.426 45.100 -0.038 0.000 0.943 255 G HN 0.004 nan 8.290 nan 0.000 0.627 256 I N 2.216 122.757 120.570 -0.048 0.000 2.301 256 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 256 I C 1.164 177.275 176.117 -0.011 0.000 1.046 256 I CA -0.492 60.798 61.300 -0.017 0.000 1.282 256 I CB 0.877 38.882 38.000 0.008 0.000 1.409 256 I HN 0.386 nan 8.210 nan 0.000 0.484 257 G N 8.052 116.860 108.800 0.014 0.000 2.667 257 G HA2 0.337 4.297 3.960 -0.000 0.000 0.250 257 G HA3 0.337 4.297 3.960 -0.000 0.000 0.250 257 G C -2.560 172.403 174.900 0.104 0.000 1.212 257 G CA -0.691 44.433 45.100 0.039 0.000 0.874 257 G HN 0.338 nan 8.290 nan 0.000 0.561 258 P HA 0.332 nan 4.420 nan 0.000 0.283 258 P C 0.428 177.711 177.300 -0.027 0.000 1.278 258 P CA -0.434 62.731 63.100 0.109 0.000 0.834 258 P CB 1.569 33.380 31.700 0.184 0.000 1.150 259 V N -1.669 118.155 119.914 -0.150 0.000 3.441 259 V HA 0.189 4.308 4.120 -0.000 0.000 0.300 259 V C 0.325 176.240 176.094 -0.299 0.000 1.091 259 V CA -0.259 61.891 62.300 -0.250 0.000 1.099 259 V CB -0.261 31.349 31.823 -0.356 0.000 1.138 259 V HN 0.657 nan 8.190 nan 0.000 0.471 260 H N 0.966 119.797 119.070 -0.398 0.000 2.746 260 H HA 0.360 4.916 4.556 -0.000 0.000 0.269 260 H C 0.861 175.902 175.328 -0.479 0.000 1.248 260 H CA -0.667 55.172 56.048 -0.348 0.000 1.258 260 H CB 0.177 29.804 29.762 -0.225 0.000 1.441 260 H HN 0.889 nan 8.280 nan 0.000 0.508 261 H N 4.169 123.059 119.070 -0.300 0.000 2.422 261 H HA -0.156 4.400 4.556 -0.000 0.000 0.298 261 H C 0.325 175.011 175.328 -1.070 0.000 1.098 261 H CA 1.112 56.788 56.048 -0.619 0.000 1.315 261 H CB 0.233 29.583 29.762 -0.687 0.000 1.382 261 H HN 0.600 nan 8.280 nan 0.000 0.523 262 F N 0.740 120.276 119.950 -0.690 0.000 2.750 262 F HA 0.117 4.644 4.527 -0.000 0.000 0.297 262 F C 1.688 176.600 175.800 -1.480 0.000 1.138 262 F CA -0.449 56.951 58.000 -1.000 0.000 1.346 262 F CB -0.394 38.137 39.000 -0.782 0.000 0.965 262 F HN 0.224 nan 8.300 nan 0.000 0.514 263 H N -0.750 117.489 119.070 -1.384 0.000 2.460 263 H HA -0.124 4.432 4.556 -0.000 0.000 0.297 263 H C 1.945 176.990 175.328 -0.472 0.000 1.103 263 H CA 1.429 56.906 56.048 -0.951 0.000 1.292 263 H CB -0.466 28.877 29.762 -0.699 0.000 1.376 263 H HN 0.202 nan 8.280 nan 0.000 0.531 264 A N -0.272 122.029 122.820 -0.865 0.000 2.169 264 A HA 0.043 4.363 4.320 -0.000 0.000 0.212 264 A C 1.288 178.796 177.584 -0.126 0.000 1.153 264 A CA 0.637 52.427 52.037 -0.411 0.000 0.756 264 A CB -0.466 18.191 19.000 -0.572 0.000 0.813 264 A HN 0.561 nan 8.150 nan 0.000 0.471 265 W N -1.076 120.140 121.300 -0.141 0.000 2.866 265 W HA 0.284 4.944 4.660 -0.000 0.000 0.258 265 W C 0.687 177.325 176.519 0.199 0.000 1.183 265 W CA -0.122 57.247 57.345 0.040 0.000 1.451 265 W CB -0.253 29.281 29.460 0.123 0.000 0.959 265 W HN 0.564 nan 8.180 nan 0.000 0.622 266 W N 0.000 121.507 121.300 0.345 0.000 2.388 266 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 266 W CA 0.000 57.513 57.345 0.279 0.000 1.226 266 W CB 0.000 29.596 29.460 0.226 0.000 1.126 266 W HN 0.000 nan 8.180 nan 0.000 0.535